CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190857_s0 (104740)

Formula C₃₇H₅₂O₇

MW 608.81

InChIKey MKDOBXUKRMFQNI-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.64

logP 7.3362

PSA 124.29

MR 171.76

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.91622

PM7_Total_Energy_ev -7314.36817

PM7_Electronic_Energy_ev -89295.29069

PM7_Dipole_Debye 3.55233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 540.58

PM7_COSMO_Volue_cubic_ang 767.92

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.9095

PM7_Electronigativity_ev 4.9095

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.8346689697753735

OPENEYE_Name (1~{R},3~{a}~{S},5~{a}~{S},5~{b}~{R},7~{a}~{R},9~{S},10~{S},11~{a}~{R},11~{b}~{S},13~{a}~{R},13~{b}~{R})-10-(3,4-dihydroxybenzoyl)oxy-9-hydroxy-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid

SMILES c1cc(c(cc1C(=O)OC2CC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C(C2O)(C)C)C)C)C(=O)O)C(=C)C)C)O)O

Canonical_SMILES O=C(c1ccc(c(c1)O)O)O[C@H]1C[C@@]2(C)[C@H](C([C@@H]1O)(C)C)CC[C@@]1([C@H]2CC[C@H]2[C@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C

InChI 1/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(44-31(41)21-8-10-24(38)25(39)18-21)30(40)33(3,4)27(34)13-14-36(28,35)7/h8,10,18,22-23,26-30,38-40H,1,9,11-17,19H2,2-7H3,(H,42,43)/f/h42H

InChI_3D 1S/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(44-31(41)21-8-10-24(38)25(39)18-21)30(40)33(3,4)27(34)13-14-36(28,35)7/h8,10,18,22-23,26-30,38-40H,1,9,11-17,19H2,2-7H3,(H,42,43)/t22-,23+,26-,27-,28-,29+,30+,34-,35-,36+,37-/m0/s1

AuxInfo 1/1/N:7,32,36,37,35,33,34,1,12,2,13,11,14,17,15,18,16,3,19,9,4,20,21,5,6,25,23,22,24,26,8,10,31,30,28,29,27,40,41,43,38,39,42,44/E:(3,4)(42,43)/F:7,32,36,37,35,33,34,1,12,2,13,11,14,17,15,18,16,3,19,9,4,20,21,5,6,25,23,22,24,26,8,10,31,30,28,29,27,40,41,43,38,42,39,44/E:(3,4)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;d7;;;;s12;;s11;;s14;s16;;s9s11;s12;s13;s14;s20s21;s19;s25;s10s15s16s24;s18s21;s17s22s28;s19s22s23;s23s26;s9;s28;s29;s30;s31;s31;d8;d10;s5;s6;s10;s26;s8s25;s1;s2;s3;s7;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s40;s41;s42;s43;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-3.6485,-6.7629,0;1.7328,-.0038,0;-3.0046,-5.9978,0;.4794,-8.9096,0;-1.5587,-7.2651,0;.0211,-4.5655,0;.665,-3.8003,0;3.6186,-4.3256,0;-.7304,-7.8255,0;1.043,-7.386,0;2.9747,-5.0907,0;1.6869,-6.6209,0;1.9528,-2.2701,0;-1.2816,-6.3042,0;.3617,-5.5056,0;1.6495,-3.9754,0;3.278,-3.3854,0;-.2822,-6.2708,0;2.5966,-1.505,0;3.5812,-1.6801,0;.0585,-7.2109,0;1.3463,-5.6807,0;1.9902,-4.9156,0;2.2934,-3.2103,0;3.9219,-2.6203,0;-3.3453,-5.0576,0;1.0056,-4.7405,0;2.6341,-4.1505,0;2.9373,-2.4452,0;5.4387,-1.7475,0;5.0448,-3.9625,0;2.5995,.495,0;-.241,-9.6032,0;-1.735,2.0001,0;0,3.0104,0;1.4402,-9.1866,0;3.5837,.0699,0;1.7313,-1.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.1408,-6.6754,0;-3.4782,-7.233,0;-1.794,-7.7062,0;-2.022,-7.0771,0;-.4123,-4.8148,0;-.2998,-4.182,0;.2323,-3.5497,0;.8366,-3.3307,0;4.052,-4.0762,0;3.9395,-4.7091,0;-.3836,-8.1856,0;-1.0524,-8.208,0;1.4757,-7.6366,0;.8713,-7.8556,0;3.4074,-5.3413,0;2.803,-5.5603,0;2.1203,-6.3715,0;2.0078,-7.0044,0;1.5194,-2.5195,0;1.6319,-1.8866,0;-1.246,-5.8055,0;.532,-5.9757,0;1.4792,-3.5053,0;2.7857,-3.2978,0;-.5007,-5.821,0;2.7683,-1.0354,0;4.0737,-1.594,0;-2.8752,-4.8873,0;-3.8153,-5.228,0;-3.5156,-4.5875,0;1.4757,-4.5702,0;.5355,-4.9109,0;.8353,-4.2704,0;2.2515,-3.8285,0;3.0166,-4.4724,0;2.956,-3.7679,0;2.5547,-2.1232,0;3.3199,-2.7671,0;3.2593,-2.0626,0;5.1893,-1.3141,0;5.688,-2.1808,0;5.872,-1.4981,0;4.6613,-4.2833,0;5.4283,-3.6416,0;5.3656,-4.346,0;-2.1673,1.7489,0;-.433,3.2604,0;1.5605,-9.6719,0;4.0171,.3193,0;

Duplicates ChEBI190857_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190857_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190857_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190857_s0.sdf

Formula	C₃₇H₅₂O₇
MW	608.81
InChIKey	MKDOBXUKRMFQNI-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.64
logP	7.3362
PSA	124.29
MR	171.76
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.91622
PM7_Total_Energy_ev	-7314.36817
PM7_Electronic_Energy_ev	-89295.29069
PM7_Dipole_Debye	3.55233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	540.58
PM7_COSMO_Volue_cubic_ang	767.92
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.9095
PM7_Electronigativity_ev	4.9095
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.8346689697753735
OPENEYE_Name	(1~{R},3~{a}~{S},5~{a}~{S},5~{b}~{R},7~{a}~{R},9~{S},10~{S},11~{a}~{R},11~{b}~{S},13~{a}~{R},13~{b}~{R})-10-(3,4-dihydroxybenzoyl)oxy-9-hydroxy-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid
SMILES	c1cc(c(cc1C(=O)OC2CC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C(C2O)(C)C)C)C)C(=O)O)C(=C)C)C)O)O
Canonical_SMILES	O=C(c1ccc(c(c1)O)O)O[C@H]1C[C@@]2(C)[C@H](C([C@@H]1O)(C)C)CC[C@@]1([C@H]2CC[C@H]2[C@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C
InChI	1/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(44-31(41)21-8-10-24(38)25(39)18-21)30(40)33(3,4)27(34)13-14-36(28,35)7/h8,10,18,22-23,26-30,38-40H,1,9,11-17,19H2,2-7H3,(H,42,43)/f/h42H
InChI_3D	1S/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(44-31(41)21-8-10-24(38)25(39)18-21)30(40)33(3,4)27(34)13-14-36(28,35)7/h8,10,18,22-23,26-30,38-40H,1,9,11-17,19H2,2-7H3,(H,42,43)/t22-,23+,26-,27-,28-,29+,30+,34-,35-,36+,37-/m0/s1
AuxInfo	1/1/N:7,32,36,37,35,33,34,1,12,2,13,11,14,17,15,18,16,3,19,9,4,20,21,5,6,25,23,22,24,26,8,10,31,30,28,29,27,40,41,43,38,39,42,44/E:(3,4)(42,43)/F:7,32,36,37,35,33,34,1,12,2,13,11,14,17,15,18,16,3,19,9,4,20,21,5,6,25,23,22,24,26,8,10,31,30,28,29,27,40,41,43,38,42,39,44/E:(3,4)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;d7;;;;s12;;s11;;s14;s16;;s9s11;s12;s13;s14;s20s21;s19;s25;s10s15s16s24;s18s21;s17s22s28;s19s22s23;s23s26;s9;s28;s29;s30;s31;s31;d8;d10;s5;s6;s10;s26;s8s25;s1;s2;s3;s7;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s40;s41;s42;s43;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-3.6485,-6.7629,0;1.7328,-.0038,0;-3.0046,-5.9978,0;.4794,-8.9096,0;-1.5587,-7.2651,0;.0211,-4.5655,0;.665,-3.8003,0;3.6186,-4.3256,0;-.7304,-7.8255,0;1.043,-7.386,0;2.9747,-5.0907,0;1.6869,-6.6209,0;1.9528,-2.2701,0;-1.2816,-6.3042,0;.3617,-5.5056,0;1.6495,-3.9754,0;3.278,-3.3854,0;-.2822,-6.2708,0;2.5966,-1.505,0;3.5812,-1.6801,0;.0585,-7.2109,0;1.3463,-5.6807,0;1.9902,-4.9156,0;2.2934,-3.2103,0;3.9219,-2.6203,0;-3.3453,-5.0576,0;1.0056,-4.7405,0;2.6341,-4.1505,0;2.9373,-2.4452,0;5.4387,-1.7475,0;5.0448,-3.9625,0;2.5995,.495,0;-.241,-9.6032,0;-1.735,2.0001,0;0,3.0104,0;1.4402,-9.1866,0;3.5837,.0699,0;1.7313,-1.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.1408,-6.6754,0;-3.4782,-7.233,0;-1.794,-7.7062,0;-2.022,-7.0771,0;-.4123,-4.8148,0;-.2998,-4.182,0;.2323,-3.5497,0;.8366,-3.3307,0;4.052,-4.0762,0;3.9395,-4.7091,0;-.3836,-8.1856,0;-1.0524,-8.208,0;1.4757,-7.6366,0;.8713,-7.8556,0;3.4074,-5.3413,0;2.803,-5.5603,0;2.1203,-6.3715,0;2.0078,-7.0044,0;1.5194,-2.5195,0;1.6319,-1.8866,0;-1.246,-5.8055,0;.532,-5.9757,0;1.4792,-3.5053,0;2.7857,-3.2978,0;-.5007,-5.821,0;2.7683,-1.0354,0;4.0737,-1.594,0;-2.8752,-4.8873,0;-3.8153,-5.228,0;-3.5156,-4.5875,0;1.4757,-4.5702,0;.5355,-4.9109,0;.8353,-4.2704,0;2.2515,-3.8285,0;3.0166,-4.4724,0;2.956,-3.7679,0;2.5547,-2.1232,0;3.3199,-2.7671,0;3.2593,-2.0626,0;5.1893,-1.3141,0;5.688,-2.1808,0;5.872,-1.4981,0;4.6613,-4.2833,0;5.4283,-3.6416,0;5.3656,-4.346,0;-2.1673,1.7489,0;-.433,3.2604,0;1.5605,-9.6719,0;4.0171,.3193,0;
Duplicates	ChEBI190857_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190857_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190857_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190857_s0.sdf