CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189866 (2532008)

Formula C₂₉H₄₈O

MW 412.7

InChIKey BDIHZBORJCSTHA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.41

logP 7.9449

PSA 20.23

MR 132.755

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.49575

PM7_Total_Energy_ev -4507.00155

PM7_Electronic_Energy_ev -46796.15833

PM7_Dipole_Debye 2.6078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev 1.299

PM7_COSMO_Area_square_ang 456.1

PM7_COSMO_Volue_cubic_ang 582.7

PM7_Electron_Affinity_ev -1.299

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 10.15

PM7_Global_Hardness_ev 5.075

PM7_Global_Softness_ev 0.19704433497536947

PM7_Chemical_Potential_ev -3.776

PM7_Electronigativity_ev 3.776

PM7_Back_Donation_Energy_ev -1.26875

PM7_Electrophilicity_ev 1.4047464039408868

OPENEYE_Name (3~{S},5~{R},9~{R},10~{R},13~{R},17~{R})-10,13-dimethyl-4-methylene-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

SMILES C12=C3CCC(C3(CCC1C4(CCC(C(=C)C4CC2)O)C)C)C(C)CCC(C)C(C)C

Canonical_SMILES CC([C@@H](CC[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](C(=C)[C@@H]1CC3)O)C)C)C

InChI 1/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18-20,23-24,26-27,30H,5,8-17H2,1-4,6-7H3

InChI_3D 1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18-20,23-24,26-27,30H,5,8-17H2,1-4,6-7H3/t19-,20-,23-,24+,26+,27+,28-,29+/m1/s1

AuxInfo 1/0/N:22,23,24,21,4,19,20,26,25,5,7,8,6,9,10,11,12,28,29,27,3,1,16,14,2,13,15,17,18,30/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s5;s6;;;s9;s10;s1s9;s3s7;s3s10;s8;s2s11s16;s12s13s14;s17;s18;;;;;;s25;s16s21s25;s22s23;s24s26s28;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;/rC:3.4759,1.0071,0;4.3477,1.5084,0;.8679,-.4977,0;.8676,-1.4977,0;3.4748,.0023,0;6.0915,1.5061,0;2.6037,-.4989,0;6.0928,2.5162,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;5.3388,4.437,0;2.7609,7.4955,0;1.3518,7.6156,0;1.8761,5.4419,0;3.9297,4.5571,0;3.2852,5.3217,0;4.5742,3.7925,0;1.9963,6.851,0;2.6408,6.0864,0;-.3402,-.9404,0;1.3005,-1.7478,0;.4345,-1.7476,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;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;3.0337,1.7632,0;2.1698,.2505,0;-.4925,.0863,0;5.5408,3.4103,0;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;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;3.0831,7.1132,0;2.4386,7.8778,0;3.1432,7.8177,0;1.7341,7.9378,0;.9695,7.2933,0;1.0295,7.9979,0;1.5539,5.8242,0;2.1984,5.0596,0;1.4938,5.1196,0;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;1.614,6.5287,0;3.0231,6.4086,0;-.8324,-1.0281,0;

Duplicates CHEMBL5189866

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189866.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189866.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189866.sdf

Formula	C₂₉H₄₈O
MW	412.7
InChIKey	BDIHZBORJCSTHA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.41
logP	7.9449
PSA	20.23
MR	132.755
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.49575
PM7_Total_Energy_ev	-4507.00155
PM7_Electronic_Energy_ev	-46796.15833
PM7_Dipole_Debye	2.6078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	1.299
PM7_COSMO_Area_square_ang	456.1
PM7_COSMO_Volue_cubic_ang	582.7
PM7_Electron_Affinity_ev	-1.299
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	10.15
PM7_Global_Hardness_ev	5.075
PM7_Global_Softness_ev	0.19704433497536947
PM7_Chemical_Potential_ev	-3.776
PM7_Electronigativity_ev	3.776
PM7_Back_Donation_Energy_ev	-1.26875
PM7_Electrophilicity_ev	1.4047464039408868
OPENEYE_Name	(3~{S},5~{R},9~{R},10~{R},13~{R},17~{R})-10,13-dimethyl-4-methylene-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILES	C12=C3CCC(C3(CCC1C4(CCC(C(=C)C4CC2)O)C)C)C(C)CCC(C)C(C)C
Canonical_SMILES	CC([C@@H](CC[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](C(=C)[C@@H]1CC3)O)C)C)C
InChI	1/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18-20,23-24,26-27,30H,5,8-17H2,1-4,6-7H3
InChI_3D	1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18-20,23-24,26-27,30H,5,8-17H2,1-4,6-7H3/t19-,20-,23-,24+,26+,27+,28-,29+/m1/s1
AuxInfo	1/0/N:22,23,24,21,4,19,20,26,25,5,7,8,6,9,10,11,12,28,29,27,3,1,16,14,2,13,15,17,18,30/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s5;s6;;;s9;s10;s1s9;s3s7;s3s10;s8;s2s11s16;s12s13s14;s17;s18;;;;;;s25;s16s21s25;s22s23;s24s26s28;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;/rC:3.4759,1.0071,0;4.3477,1.5084,0;.8679,-.4977,0;.8676,-1.4977,0;3.4748,.0023,0;6.0915,1.5061,0;2.6037,-.4989,0;6.0928,2.5162,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;5.3388,4.437,0;2.7609,7.4955,0;1.3518,7.6156,0;1.8761,5.4419,0;3.9297,4.5571,0;3.2852,5.3217,0;4.5742,3.7925,0;1.9963,6.851,0;2.6408,6.0864,0;-.3402,-.9404,0;1.3005,-1.7478,0;.4345,-1.7476,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;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;3.0337,1.7632,0;2.1698,.2505,0;-.4925,.0863,0;5.5408,3.4103,0;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;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;3.0831,7.1132,0;2.4386,7.8778,0;3.1432,7.8177,0;1.7341,7.9378,0;.9695,7.2933,0;1.0295,7.9979,0;1.5539,5.8242,0;2.1984,5.0596,0;1.4938,5.1196,0;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;1.614,6.5287,0;3.0231,6.4086,0;-.8324,-1.0281,0;
Duplicates	CHEMBL5189866
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189866.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189866.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189866.sdf