CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183531_s0 (98344)

Formula C₃₀H₄₂O₈

MW 530.66

InChIKey XXHBQOHASACCAP-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 8

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.6

logP 3.4546

PSA 146.04

MR 141.287

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.52475

PM7_Total_Energy_ev -6616.24386

PM7_Electronic_Energy_ev -70390.45814

PM7_Dipole_Debye 3.45301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.748

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 477.73

PM7_COSMO_Volue_cubic_ang 648.26

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 9.748

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -5.1995

PM7_Electronigativity_ev 5.1995

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 2.9718368967791577

OPENEYE_Name (2~{R},6~{S})-6-hydroxy-6-[(5~{S},7~{R},10~{S},13~{S},14~{R},17~{R})-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoic acid

SMILES C12=C(C(CC3C1(CCC(=O)C3(C)C)C)O)C4(C(=O)CC(C4(CC2=O)C)C(C)(CC(=O)CC(C(=O)O)C)O)C

Canonical_SMILES O=C(C[C@@]([C@@H]1CC(=O)[C@@]2([C@@]1(C)CC(=O)C1=C2[C@H](O)C[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C)C[C@H](C(=O)O)C

InChI 1/C30H42O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-20,32,38H,8-14H2,1-7H3,(H,36,37)/f/h36H

InChI_3D 1S/C30H42O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-20,32,38H,8-14H2,1-7H3,(H,36,37)/t15-,17-,19-,20-,27+,28+,29+,30+/m1/s1

AuxInfo 1/1/N:25,22,23,20,24,26,21,10,11,27,12,9,28,8,29,6,13,3,14,15,5,4,1,2,7,18,16,19,30,17,34,37,31,33,32,35,36,38/E:(2,3)(36,37)/F:25,22,23,20,24,26,21,10,11,27,12,9,28,8,29,6,13,3,14,15,5,4,1,2,7,18,16,19,30,17,34,37,31,33,32,36,35,38/E:(2,3)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s3;s4;s5;s10;;s2s12;s12;s9;s1s11s14;s2s4;s5s14;s8s15s17;s16;s17;s18;s18;s19;;;s6;s6;s7s25s27;s15s26s28;d3;d4;d5;d6;d7;s7;s13;s30;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s36;s37;s38;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;6.0915,1.5061,0;;7.6346,5.896,0;7.8945,8.1169,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;4.349,2.5184,0;2.6037,.5088,0;4.798,-.1827,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;6.6139,8.717,0;5.5813,5.0106,0;7.2944,6.8363,0;6.9904,5.1312,0;6.9541,7.7767,0;6.3461,4.3663,0;1.7301,3.0186,0;6.7977,.7981,0;-.8653,-.5013,0;8.6191,5.7205,0;8.07,9.1014,0;8.6593,7.4727,0;4.0711,-1.643,0;7.1109,3.7221,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;1.3044,.2505,0;4.8965,3.4102,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;7.0841,8.8871,0;6.1437,8.5469,0;6.4438,9.1872,0;5.9034,5.393,0;5.2592,4.6282,0;5.1989,5.3327,0;7.7645,7.0064,0;6.8242,6.6662,0;6.608,5.4533,0;7.3728,4.809,0;6.484,7.6065,0;9.1295,7.6428,0;4.5634,-1.7305,0;7.5811,3.8922,0;

Duplicates ChEBI183531_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183531_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183531_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183531_s0.sdf

Formula	C₃₀H₄₂O₈
MW	530.66
InChIKey	XXHBQOHASACCAP-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	8
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.6
logP	3.4546
PSA	146.04
MR	141.287
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.52475
PM7_Total_Energy_ev	-6616.24386
PM7_Electronic_Energy_ev	-70390.45814
PM7_Dipole_Debye	3.45301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.748
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	477.73
PM7_COSMO_Volue_cubic_ang	648.26
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	9.748
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-5.1995
PM7_Electronigativity_ev	5.1995
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	2.9718368967791577
OPENEYE_Name	(2~{R},6~{S})-6-hydroxy-6-[(5~{S},7~{R},10~{S},13~{S},14~{R},17~{R})-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoic acid
SMILES	C12=C(C(CC3C1(CCC(=O)C3(C)C)C)O)C4(C(=O)CC(C4(CC2=O)C)C(C)(CC(=O)CC(C(=O)O)C)O)C
Canonical_SMILES	O=C(C[C@@]([C@@H]1CC(=O)[C@@]2([C@@]1(C)CC(=O)C1=C2[C@H](O)C[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C)C[C@H](C(=O)O)C
InChI	1/C30H42O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-20,32,38H,8-14H2,1-7H3,(H,36,37)/f/h36H
InChI_3D	1S/C30H42O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-20,32,38H,8-14H2,1-7H3,(H,36,37)/t15-,17-,19-,20-,27+,28+,29+,30+/m1/s1
AuxInfo	1/1/N:25,22,23,20,24,26,21,10,11,27,12,9,28,8,29,6,13,3,14,15,5,4,1,2,7,18,16,19,30,17,34,37,31,33,32,35,36,38/E:(2,3)(36,37)/F:25,22,23,20,24,26,21,10,11,27,12,9,28,8,29,6,13,3,14,15,5,4,1,2,7,18,16,19,30,17,34,37,31,33,32,36,35,38/E:(2,3)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s3;s4;s5;s10;;s2s12;s12;s9;s1s11s14;s2s4;s5s14;s8s15s17;s16;s17;s18;s18;s19;;;s6;s6;s7s25s27;s15s26s28;d3;d4;d5;d6;d7;s7;s13;s30;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s36;s37;s38;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;6.0915,1.5061,0;;7.6346,5.896,0;7.8945,8.1169,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;4.349,2.5184,0;2.6037,.5088,0;4.798,-.1827,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;6.6139,8.717,0;5.5813,5.0106,0;7.2944,6.8363,0;6.9904,5.1312,0;6.9541,7.7767,0;6.3461,4.3663,0;1.7301,3.0186,0;6.7977,.7981,0;-.8653,-.5013,0;8.6191,5.7205,0;8.07,9.1014,0;8.6593,7.4727,0;4.0711,-1.643,0;7.1109,3.7221,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;1.3044,.2505,0;4.8965,3.4102,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;7.0841,8.8871,0;6.1437,8.5469,0;6.4438,9.1872,0;5.9034,5.393,0;5.2592,4.6282,0;5.1989,5.3327,0;7.7645,7.0064,0;6.8242,6.6662,0;6.608,5.4533,0;7.3728,4.809,0;6.484,7.6065,0;9.1295,7.6428,0;4.5634,-1.7305,0;7.5811,3.8922,0;
Duplicates	ChEBI183531_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183531_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183531_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183531_s0.sdf