CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190949 (104818)

Formula C₂₆H₄₀O₈

MW 480.6

InChIKey RRKQXBKNDQFCNC-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 2.1216

PSA 133.52

MR 123.633

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.76179

PM7_Total_Energy_ev -6097.27648

PM7_Electronic_Energy_ev -60170.46115

PM7_Dipole_Debye 2.59941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.659

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 446.87

PM7_COSMO_Volue_cubic_ang 581.64

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 9.659

PM7_Energy_Gap_ev 9.606

PM7_Global_Hardness_ev 4.803

PM7_Global_Softness_ev 0.20820320632937747

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -1.20075

PM7_Electrophilicity_ev 2.4547924214032895

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(1~{S},3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S})-1,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid

SMILES C1(=O)CCC2C1(CCC3C2CCC4C3(C(CC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C)C

Canonical_SMILES O[C@@H]1[C@@H](O)[C@H](O[C@@H]2C[C@H](C)[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3=O)C)C)O[C@@H]([C@H]1O)C(=O)O

InChI 1/C26H40O8/c1-12-10-14(33-24-21(30)19(28)20(29)22(34-24)23(31)32)11-13-4-5-15-16-6-7-18(27)25(16,2)9-8-17(15)26(12,13)3/h12-17,19-22,24,28-30H,4-11H2,1-3H3,(H,31,32)/f/h31H

InChI_3D 1S/C26H40O8/c1-12-10-14(33-24-21(30)19(28)20(29)22(34-24)23(31)32)11-13-4-5-15-16-6-7-18(27)25(16,2)9-8-17(15)26(12,13)3/h12-17,19-22,24,28-30H,4-11H2,1-3H3,(H,31,32)/t12-,13-,14+,15-,16-,17-,19-,20-,21+,22-,24+,25-,26-/m0/s1

AuxInfo 1/1/N:24,25,26,5,6,4,3,7,8,10,9,16,13,17,14,12,15,1,19,18,20,11,2,21,22,23,27,32,31,33,28,30,34,29/E:(31,32)/F:24,25,26,5,6,4,3,7,8,10,9,16,13,17,14,12,15,1,19,18,20,11,2,21,22,23,27,32,31,33,30,28,34,29/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;s7;;;s2;s4;s5s9;s6s12;s7s14;s10;s9s10;s11;s18;s19;s20;s1s8s12;s13s15s16;s16;s22;s23;d1;d2;s11s21;s2;s18;s19;s20;s17s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s31;s32;s33;/rC:-.222,9.7612,0;-2.5903,1.1954,0;-1.2202,9.9331,0;-1.87,9.1597,0;-.4945,5.3792,0;-.8377,6.3237,0;1.4557,7.6831,0;1.1094,8.6341,0;.8338,4.2617,0;2.4661,4.8522,0;-.8675,1.5027,0;-.5349,8.038,0;.4897,5.2024,0;-.1912,7.0929,0;.8033,6.9157,0;2.1296,5.7998,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.1149,8.8112,0;1.1386,5.9706,0;3.8542,6.0969,0;-.8692,8.9893,0;1.4809,5.031,0;.4224,10.5259,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.0503,10.4033,0;-1.6534,10.1827,0;-2.2528,9.4814,0;-2.1916,8.7769,0;-.987,5.293,0;-.4956,4.8792,0;-1.1588,6.707,0;-1.2709,6.074,0;1.7755,7.2987,0;1.8892,7.9322,0;1.6018,8.7207,0;1.1099,9.1341,0;.3413,4.1752,0;.8324,3.7617,0;2.786,4.4679,0;2.9006,5.0996,0;-1.0404,1.9719,0;-.9446,7.7514,0;.3203,5.6728,0;.1306,7.4756,0;.48,6.5342,0;2.1296,6.2998,0;2.2505,3.8319,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.7693,6.5896,0;3.9391,5.6042,0;4.347,6.1818,0;-.9582,8.4973,0;-.7801,9.4813,0;-1.3612,9.0783,0;1.9507,5.2021,0;1.6521,4.5612,0;1.0112,4.8598,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI190949

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190949.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190949.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190949.sdf

Formula	C₂₆H₄₀O₈
MW	480.6
InChIKey	RRKQXBKNDQFCNC-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	2.1216
PSA	133.52
MR	123.633
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.76179
PM7_Total_Energy_ev	-6097.27648
PM7_Electronic_Energy_ev	-60170.46115
PM7_Dipole_Debye	2.59941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.659
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	446.87
PM7_COSMO_Volue_cubic_ang	581.64
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	9.659
PM7_Energy_Gap_ev	9.606
PM7_Global_Hardness_ev	4.803
PM7_Global_Softness_ev	0.20820320632937747
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-1.20075
PM7_Electrophilicity_ev	2.4547924214032895
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(1~{S},3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S})-1,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid
SMILES	C1(=O)CCC2C1(CCC3C2CCC4C3(C(CC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C)C
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H](O[C@@H]2C[C@H](C)[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3=O)C)C)O[C@@H]([C@H]1O)C(=O)O
InChI	1/C26H40O8/c1-12-10-14(33-24-21(30)19(28)20(29)22(34-24)23(31)32)11-13-4-5-15-16-6-7-18(27)25(16,2)9-8-17(15)26(12,13)3/h12-17,19-22,24,28-30H,4-11H2,1-3H3,(H,31,32)/f/h31H
InChI_3D	1S/C26H40O8/c1-12-10-14(33-24-21(30)19(28)20(29)22(34-24)23(31)32)11-13-4-5-15-16-6-7-18(27)25(16,2)9-8-17(15)26(12,13)3/h12-17,19-22,24,28-30H,4-11H2,1-3H3,(H,31,32)/t12-,13-,14+,15-,16-,17-,19-,20-,21+,22-,24+,25-,26-/m0/s1
AuxInfo	1/1/N:24,25,26,5,6,4,3,7,8,10,9,16,13,17,14,12,15,1,19,18,20,11,2,21,22,23,27,32,31,33,28,30,34,29/E:(31,32)/F:24,25,26,5,6,4,3,7,8,10,9,16,13,17,14,12,15,1,19,18,20,11,2,21,22,23,27,32,31,33,30,28,34,29/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;s7;;;s2;s4;s5s9;s6s12;s7s14;s10;s9s10;s11;s18;s19;s20;s1s8s12;s13s15s16;s16;s22;s23;d1;d2;s11s21;s2;s18;s19;s20;s17s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s31;s32;s33;/rC:-.222,9.7612,0;-2.5903,1.1954,0;-1.2202,9.9331,0;-1.87,9.1597,0;-.4945,5.3792,0;-.8377,6.3237,0;1.4557,7.6831,0;1.1094,8.6341,0;.8338,4.2617,0;2.4661,4.8522,0;-.8675,1.5027,0;-.5349,8.038,0;.4897,5.2024,0;-.1912,7.0929,0;.8033,6.9157,0;2.1296,5.7998,0;1.8182,4.0831,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.1149,8.8112,0;1.1386,5.9706,0;3.8542,6.0969,0;-.8692,8.9893,0;1.4809,5.031,0;.4224,10.5259,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.0503,10.4033,0;-1.6534,10.1827,0;-2.2528,9.4814,0;-2.1916,8.7769,0;-.987,5.293,0;-.4956,4.8792,0;-1.1588,6.707,0;-1.2709,6.074,0;1.7755,7.2987,0;1.8892,7.9322,0;1.6018,8.7207,0;1.1099,9.1341,0;.3413,4.1752,0;.8324,3.7617,0;2.786,4.4679,0;2.9006,5.0996,0;-1.0404,1.9719,0;-.9446,7.7514,0;.3203,5.6728,0;.1306,7.4756,0;.48,6.5342,0;2.1296,6.2998,0;2.2505,3.8319,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.7693,6.5896,0;3.9391,5.6042,0;4.347,6.1818,0;-.9582,8.4973,0;-.7801,9.4813,0;-1.3612,9.0783,0;1.9507,5.2021,0;1.6521,4.5612,0;1.0112,4.8598,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI190949
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190949.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190949.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190949.sdf