CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191591_s0 (105375)

Formula C₂₉H₄₆O₂

MW 426.68

InChIKey MEWYFWRPPPAWSI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.26

logP 7.1239

PSA 37.3

MR 132.955

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.92648

PM7_Total_Energy_ev -4775.09399

PM7_Electronic_Energy_ev -49304.06362

PM7_Dipole_Debye 2.9157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.532

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 452.93

PM7_COSMO_Volue_cubic_ang 586.28

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 9.532

PM7_Energy_Gap_ev 9.554

PM7_Global_Hardness_ev 4.777

PM7_Global_Softness_ev 0.20933640360058614

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -1.19425

PM7_Electrophilicity_ev 2.3665506594096715

OPENEYE_Name (3~{S},8~{R},9~{S},10~{R},13~{R},17~{R})-17-[(1~{R},4~{S})-4-ethyl-1,5-dimethyl-hexyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,17-decahydrocyclopenta[a]phenanthren-16-one

SMILES C1=C2C3CC=C4CC(CCC4(C3CCC2(C(C1=O)C(C)CCC(CC)C(C)C)C)C)O

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

InChI 1/C29H46O2/c1-7-20(18(2)3)9-8-19(4)27-26(31)17-25-23-11-10-21-16-22(30)12-14-28(21,5)24(23)13-15-29(25,27)6/h10,17-20,22-24,27,30H,7-9,11-16H2,1-6H3

InChI_3D 1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)27-26(31)17-25-23-11-10-21-16-22(30)12-14-28(21,5)24(23)13-15-29(25,27)6/h10,17-20,22-24,27,30H,7-9,11-16H2,1-6H3/t19-,20+,22+,23-,24+,27+,28+,29+/m1/s1

AuxInfo 1/0/N:20,22,23,21,19,18,24,25,26,2,6,9,8,11,10,7,1,28,27,29,4,15,12,14,3,5,13,17,16,31,30/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;;;s8;s9;s3s6;s5;s8s12;s7s9;s3s10s13;s4s11s14;s16;s17;;;;;s20;;s25;s13s21s25;s22s23;s24s26s28;d5;s15;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;/rC:6.0915,1.5061,0;2.6037,-.4989,0;4.3477,1.5084,0;1.7371,0,0;6.0928,2.5162,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;3.4759,1.0071,0;5.2187,3.0279,0;2.6012,1.5123,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;4.17,7.3753,0;5.3388,4.437,0;1.2316,6.2065,0;1.3518,7.6156,0;3.4054,6.7308,0;3.9297,4.5571,0;3.2852,5.3217,0;4.5742,3.7925,0;1.9963,6.851,0;2.6407,6.0864,0;6.9606,3.013,0;-.5953,-1.6456,0;6.4446,1.1521,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.4764,1.5071,0;5.5408,3.4103,0;2.6027,1.0123,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.8477,7.7576,0;4.4922,6.993,0;4.5523,7.6976,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;1.5539,5.8242,0;.9094,6.5888,0;.8493,5.8842,0;1.7341,7.9378,0;.9695,7.2933,0;1.0295,7.9979,0;3.7276,6.3485,0;3.0831,7.1132,0;4.312,4.8794,0;3.5474,4.2349,0;3.6675,5.644,0;2.9029,4.9995,0;4.1919,3.4703,0;2.3786,7.1732,0;2.2584,5.7641,0;-1.0876,-1.7334,0;

Duplicates ChEBI191591_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191591_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191591_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191591_s0.sdf

Formula	C₂₉H₄₆O₂
MW	426.68
InChIKey	MEWYFWRPPPAWSI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.26
logP	7.1239
PSA	37.3
MR	132.955
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.92648
PM7_Total_Energy_ev	-4775.09399
PM7_Electronic_Energy_ev	-49304.06362
PM7_Dipole_Debye	2.9157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.532
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	452.93
PM7_COSMO_Volue_cubic_ang	586.28
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	9.532
PM7_Energy_Gap_ev	9.554
PM7_Global_Hardness_ev	4.777
PM7_Global_Softness_ev	0.20933640360058614
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-1.19425
PM7_Electrophilicity_ev	2.3665506594096715
OPENEYE_Name	(3~{S},8~{R},9~{S},10~{R},13~{R},17~{R})-17-[(1~{R},4~{S})-4-ethyl-1,5-dimethyl-hexyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,17-decahydrocyclopenta[a]phenanthren-16-one
SMILES	C1=C2C3CC=C4CC(CCC4(C3CCC2(C(C1=O)C(C)CCC(CC)C(C)C)C)C)O
Canonical_SMILES	CC[C@H](C(C)C)CC[C@H]([C@H]1C(=O)C=C2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
InChI	1/C29H46O2/c1-7-20(18(2)3)9-8-19(4)27-26(31)17-25-23-11-10-21-16-22(30)12-14-28(21,5)24(23)13-15-29(25,27)6/h10,17-20,22-24,27,30H,7-9,11-16H2,1-6H3
InChI_3D	1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)27-26(31)17-25-23-11-10-21-16-22(30)12-14-28(21,5)24(23)13-15-29(25,27)6/h10,17-20,22-24,27,30H,7-9,11-16H2,1-6H3/t19-,20+,22+,23-,24+,27+,28+,29+/m1/s1
AuxInfo	1/0/N:20,22,23,21,19,18,24,25,26,2,6,9,8,11,10,7,1,28,27,29,4,15,12,14,3,5,13,17,16,31,30/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;;;s8;s9;s3s6;s5;s8s12;s7s9;s3s10s13;s4s11s14;s16;s17;;;;;s20;;s25;s13s21s25;s22s23;s24s26s28;d5;s15;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;/rC:6.0915,1.5061,0;2.6037,-.4989,0;4.3477,1.5084,0;1.7371,0,0;6.0928,2.5162,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;3.4759,1.0071,0;5.2187,3.0279,0;2.6012,1.5123,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;4.17,7.3753,0;5.3388,4.437,0;1.2316,6.2065,0;1.3518,7.6156,0;3.4054,6.7308,0;3.9297,4.5571,0;3.2852,5.3217,0;4.5742,3.7925,0;1.9963,6.851,0;2.6407,6.0864,0;6.9606,3.013,0;-.5953,-1.6456,0;6.4446,1.1521,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.4764,1.5071,0;5.5408,3.4103,0;2.6027,1.0123,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.8477,7.7576,0;4.4922,6.993,0;4.5523,7.6976,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;1.5539,5.8242,0;.9094,6.5888,0;.8493,5.8842,0;1.7341,7.9378,0;.9695,7.2933,0;1.0295,7.9979,0;3.7276,6.3485,0;3.0831,7.1132,0;4.312,4.8794,0;3.5474,4.2349,0;3.6675,5.644,0;2.9029,4.9995,0;4.1919,3.4703,0;2.3786,7.1732,0;2.2584,5.7641,0;-1.0876,-1.7334,0;
Duplicates	ChEBI191591_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191591_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191591_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191591_s0.sdf