CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191419 (105234)

Formula C₄₂H₆₂O₁₅

MW 806.94

InChIKey WPDHECQXVOACTR-SJEBUJGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 125

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 18

ONatoms 15

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 3.91

logP 2.9867

PSA 249.97

MR 202.166

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -669.61071

PM7_Total_Energy_ev -10426.44592

PM7_Electronic_Energy_ev -138379.68504

PM7_Dipole_Debye 3.95396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 658.05

PM7_COSMO_Volue_cubic_ang 961.92

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -4.27

PM7_Electronigativity_ev 4.27

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 2.1773226653928828

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{R},4~{S},5~{S},6~{S})-2-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{S},14~{a}~{R},14~{b}~{S})-11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,14~{a}-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C1=CC2C3(CCC(C(C3CCC2(C4(C1=C5CC(CCC5(CC4)C)(C(=O)O)C)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C

Canonical_SMILES O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3C[C@](C)(CC[C@@]3(CC[C@@]12C)C)C(=O)O)C)C

InChI 1/C42H62O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8-9,21-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/f/h48,50,52H

InChI_3D 1S/C42H62O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8-9,21-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/t21-,22+,23-,24-,25-,26-,27-,28+,29-,30-,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1

AuxInfo 1/1/N:41,42,37,38,39,36,40,1,2,9,10,16,15,13,14,12,11,8,3,4,20,17,21,24,22,23,25,26,18,19,27,5,6,28,29,7,35,31,32,33,30,34,53,51,52,54,55,43,48,44,49,45,50,56,46,47,57/E:(1,2)(48,49)(50,51)(52,53)/F:41,42,37,38,39,36,40,1,2,9,10,16,15,13,14,12,11,8,3,4,20,17,21,24,22,23,25,26,18,19,27,5,6,28,29,7,35,31,32,33,30,34,53,51,52,54,55,48,43,49,44,50,45,56,46,47,57/E:(1,2)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;;;s4;;;;s11;;s13;s9;s10;s2;s5;s6;s9;s10;s18;s19;s22;s23;s24;s25;s26;s27;s3s11;s4s12s13;s7s8s14;s16s17s20;s15s17s30;s20s21;s30;s31;s32;s33;s34;s35;s35;d5;d6;d7;s18s28;s19s29;s5;s6;s7;s22;s23;s24;s25;s26;s21s29;s27s28;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s48;s49;s50;s51;s52;s53;s54;s55;/rC:8.3262,1.3941,0;7.3311,1.5763,0;8.6674,.4434,0;9.6706,.2671,0;-1.2132,2.441,0;3.9001,6.018,0;11.3238,2.6251,0;10.3263,1.0493,0;5.3701,-.752,0;4.3579,2.101,0;8.3609,-1.3032,0;9.3696,-1.4784,0;11.0333,-.8721,0;11.6868,-.0857,0;6.3685,-.9283,0;5.3425,1.9186,0;6.6712,.7992,0;-.8675,1.5027,0;3.2999,4.3742,0;5.0296,.2087,0;3.7029,1.3333,0;-.8675,.4975,0;2.4309,4.8794,0;;1.5648,4.3794,0;.8675,.4975,0;1.5589,3.3794,0;.8675,1.5027,0;2.428,2.8742,0;8.0137,-.3337,0;10.0245,-.694,0;11.3305,.8751,0;5.6784,.9766,0;7.019,-.1533,0;4.0426,.3874,0;8.9979,-.5105,0;10.6659,.0731,0;13.0524,1.1875,0;4.6944,1.1551,0;7.6633,.6116,0;3.057,.2181,0;4.0347,-1.3626,0;-.5734,3.2096,0;4.8851,6.1907,0;10.4558,3.1217,0;0,2.0104,0;3.3029,3.369,0;-2.1987,2.6108,0;3.2581,6.7847,0;12.1879,3.1284,0;-1.4629,-1.1481,0;1.3074,6.2211,0;1.1236,-1.3417,0;.5793,4.2096,0;1.8525,.6702,0;3.0654,2.1037,0;1.2132,2.441,0;8.6497,1.7753,0;7.163,2.0472,0;10.4964,1.5195,0;9.893,1.2988,0;4.8772,-.8361,0;5.3687,-1.252,0;4.5329,2.5693,0;3.927,2.3545,0;7.8683,-1.3888,0;8.3609,-1.8032,0;9.1998,-1.9487,0;9.8032,-1.7273,0;10.863,-1.3422,0;11.4671,-1.1208,0;12.0102,-.467,0;12.1184,.1668,0;6.1974,-1.3981,0;6.8014,-1.1783,0;5.8355,2.0019,0;5.3464,2.4186,0;6.3495,.4164,0;-1.3597,1.4149,0;3.7924,4.2878,0;5.5215,.119,0;3.2685,1.0857,0;-1.36,.5838,0;2.753,5.2617,0;-.321,-.3833,0;1.3947,4.8496,0;1.0376,.0273,0;1.067,3.4686,0;1.3597,1.4149,0;2.1047,2.4928,0;8.9095,-1.0026,0;9.0863,-.0184,0;9.49,-.5989,0;11.0495,-.2476,0;10.2823,.3939,0;10.9866,.4567,0;13.1417,.6956,0;12.9631,1.6795,0;13.5444,1.2768,0;4.6052,.6632,0;4.7837,1.6471,0;4.2024,1.2444,0;8.0457,.2894,0;7.2809,.9337,0;7.9854,.994,0;2.9724,.7108,0;3.1417,-.2747,0;2.5643,.1334,0;3.5347,-1.3604,0;4.5347,-1.3649,0;4.0325,-1.8626,0;-2.3716,3.08,0;3.4296,7.2544,0;12.1859,3.6284,0;-1.9551,-1.2359,0;1.4789,6.6908,0;.9521,-1.8113,0;.2594,4.5939,0;2.0239,1.1399,0;

Duplicates ChEBI191419

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191419.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191419.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191419.sdf

Formula	C₄₂H₆₂O₁₅
MW	806.94
InChIKey	WPDHECQXVOACTR-SJEBUJGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	125
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	18
ONatoms	15
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	3.91
logP	2.9867
PSA	249.97
MR	202.166
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-669.61071
PM7_Total_Energy_ev	-10426.44592
PM7_Electronic_Energy_ev	-138379.68504
PM7_Dipole_Debye	3.95396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	658.05
PM7_COSMO_Volue_cubic_ang	961.92
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-4.27
PM7_Electronigativity_ev	4.27
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	2.1773226653928828
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{R},4~{S},5~{S},6~{S})-2-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{S},14~{a}~{R},14~{b}~{S})-11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,14~{a}-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C1=CC2C3(CCC(C(C3CCC2(C4(C1=C5CC(CCC5(CC4)C)(C(=O)O)C)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C
Canonical_SMILES	O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3C[C@](C)(CC[C@@]3(CC[C@@]12C)C)C(=O)O)C)C
InChI	1/C42H62O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8-9,21-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/f/h48,50,52H
InChI_3D	1S/C42H62O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8-9,21-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/t21-,22+,23-,24-,25-,26-,27-,28+,29-,30-,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
AuxInfo	1/1/N:41,42,37,38,39,36,40,1,2,9,10,16,15,13,14,12,11,8,3,4,20,17,21,24,22,23,25,26,18,19,27,5,6,28,29,7,35,31,32,33,30,34,53,51,52,54,55,43,48,44,49,45,50,56,46,47,57/E:(1,2)(48,49)(50,51)(52,53)/F:41,42,37,38,39,36,40,1,2,9,10,16,15,13,14,12,11,8,3,4,20,17,21,24,22,23,25,26,18,19,27,5,6,28,29,7,35,31,32,33,30,34,53,51,52,54,55,48,43,49,44,50,45,56,46,47,57/E:(1,2)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;;;s4;;;;s11;;s13;s9;s10;s2;s5;s6;s9;s10;s18;s19;s22;s23;s24;s25;s26;s27;s3s11;s4s12s13;s7s8s14;s16s17s20;s15s17s30;s20s21;s30;s31;s32;s33;s34;s35;s35;d5;d6;d7;s18s28;s19s29;s5;s6;s7;s22;s23;s24;s25;s26;s21s29;s27s28;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s48;s49;s50;s51;s52;s53;s54;s55;/rC:8.3262,1.3941,0;7.3311,1.5763,0;8.6674,.4434,0;9.6706,.2671,0;-1.2132,2.441,0;3.9001,6.018,0;11.3238,2.6251,0;10.3263,1.0493,0;5.3701,-.752,0;4.3579,2.101,0;8.3609,-1.3032,0;9.3696,-1.4784,0;11.0333,-.8721,0;11.6868,-.0857,0;6.3685,-.9283,0;5.3425,1.9186,0;6.6712,.7992,0;-.8675,1.5027,0;3.2999,4.3742,0;5.0296,.2087,0;3.7029,1.3333,0;-.8675,.4975,0;2.4309,4.8794,0;;1.5648,4.3794,0;.8675,.4975,0;1.5589,3.3794,0;.8675,1.5027,0;2.428,2.8742,0;8.0137,-.3337,0;10.0245,-.694,0;11.3305,.8751,0;5.6784,.9766,0;7.019,-.1533,0;4.0426,.3874,0;8.9979,-.5105,0;10.6659,.0731,0;13.0524,1.1875,0;4.6944,1.1551,0;7.6633,.6116,0;3.057,.2181,0;4.0347,-1.3626,0;-.5734,3.2096,0;4.8851,6.1907,0;10.4558,3.1217,0;0,2.0104,0;3.3029,3.369,0;-2.1987,2.6108,0;3.2581,6.7847,0;12.1879,3.1284,0;-1.4629,-1.1481,0;1.3074,6.2211,0;1.1236,-1.3417,0;.5793,4.2096,0;1.8525,.6702,0;3.0654,2.1037,0;1.2132,2.441,0;8.6497,1.7753,0;7.163,2.0472,0;10.4964,1.5195,0;9.893,1.2988,0;4.8772,-.8361,0;5.3687,-1.252,0;4.5329,2.5693,0;3.927,2.3545,0;7.8683,-1.3888,0;8.3609,-1.8032,0;9.1998,-1.9487,0;9.8032,-1.7273,0;10.863,-1.3422,0;11.4671,-1.1208,0;12.0102,-.467,0;12.1184,.1668,0;6.1974,-1.3981,0;6.8014,-1.1783,0;5.8355,2.0019,0;5.3464,2.4186,0;6.3495,.4164,0;-1.3597,1.4149,0;3.7924,4.2878,0;5.5215,.119,0;3.2685,1.0857,0;-1.36,.5838,0;2.753,5.2617,0;-.321,-.3833,0;1.3947,4.8496,0;1.0376,.0273,0;1.067,3.4686,0;1.3597,1.4149,0;2.1047,2.4928,0;8.9095,-1.0026,0;9.0863,-.0184,0;9.49,-.5989,0;11.0495,-.2476,0;10.2823,.3939,0;10.9866,.4567,0;13.1417,.6956,0;12.9631,1.6795,0;13.5444,1.2768,0;4.6052,.6632,0;4.7837,1.6471,0;4.2024,1.2444,0;8.0457,.2894,0;7.2809,.9337,0;7.9854,.994,0;2.9724,.7108,0;3.1417,-.2747,0;2.5643,.1334,0;3.5347,-1.3604,0;4.5347,-1.3649,0;4.0325,-1.8626,0;-2.3716,3.08,0;3.4296,7.2544,0;12.1859,3.6284,0;-1.9551,-1.2359,0;1.4789,6.6908,0;.9521,-1.8113,0;.2594,4.5939,0;2.0239,1.1399,0;
Duplicates	ChEBI191419
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191419.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191419.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191419.sdf