CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13587 (11353)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey UXYRZJKIQKRJCF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 1

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 3.98

logP 4.2051

PSA 37.3

MR 90.6398

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.70809

PM7_Total_Energy_ev -3480.79713

PM7_Electronic_Energy_ev -31241.69405

PM7_Dipole_Debye 3.27087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.816

PM7_LUMO_Energy_ev 0.904

PM7_COSMO_Area_square_ang 314.97

PM7_COSMO_Volue_cubic_ang 404.66

PM7_Electron_Affinity_ev -0.904

PM7_Ionization_Energy_ev 9.816

PM7_Energy_Gap_ev 10.72

PM7_Global_Hardness_ev 5.36

PM7_Global_Softness_ev 0.1865671641791045

PM7_Chemical_Potential_ev -4.456

PM7_Electronigativity_ev 4.456

PM7_Back_Donation_Energy_ev -1.34

PM7_Electrophilicity_ev 1.8522328358208955

OPENEYE_Name (1~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

SMILES C1(=O)CC2CCC3C4CCC(C4(CCC3C2(C(C1)C)C)C)O

Canonical_SMILES O=C1C[C@H](C)[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C

InChI 1/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3

InChI_3D 1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1

AuxInfo 1/0/N:18,19,20,4,5,6,8,7,9,3,2,14,10,1,11,12,13,15,16,17,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;;s6;s7;s2s4;s5;s6s11;s7s11;s3;s8;s9s12s15;s10s13s14;s14;s16;s17;d1;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:;.8679,-.4977,0;0,1.0056,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;.8679,1.5135,0;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;-.2596,2.8519,0;5.2163,2.0206,0;.8686,.5076,0;-.8653,-.5013,0;6.3461,4.3663,0;1.1888,-.8812,0;.5468,-.881,0;-.4922,.9178,0;-.1728,1.4748,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;1.19,1.8959,0;4.8965,3.4102,0;-.642,2.5297,0;.1228,3.174,0;-.5817,3.2343,0;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;6.176,4.8365,0;

Duplicates DB13587

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13587.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13587.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13587.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	UXYRZJKIQKRJCF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	1
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	3.98
logP	4.2051
PSA	37.3
MR	90.6398
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.70809
PM7_Total_Energy_ev	-3480.79713
PM7_Electronic_Energy_ev	-31241.69405
PM7_Dipole_Debye	3.27087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.816
PM7_LUMO_Energy_ev	0.904
PM7_COSMO_Area_square_ang	314.97
PM7_COSMO_Volue_cubic_ang	404.66
PM7_Electron_Affinity_ev	-0.904
PM7_Ionization_Energy_ev	9.816
PM7_Energy_Gap_ev	10.72
PM7_Global_Hardness_ev	5.36
PM7_Global_Softness_ev	0.1865671641791045
PM7_Chemical_Potential_ev	-4.456
PM7_Electronigativity_ev	4.456
PM7_Back_Donation_Energy_ev	-1.34
PM7_Electrophilicity_ev	1.8522328358208955
OPENEYE_Name	(1~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1(=O)CC2CCC3C4CCC(C4(CCC3C2(C(C1)C)C)C)O
Canonical_SMILES	O=C1C[C@H](C)[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
InChI	1/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3
InChI_3D	1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1
AuxInfo	1/0/N:18,19,20,4,5,6,8,7,9,3,2,14,10,1,11,12,13,15,16,17,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;;s6;s7;s2s4;s5;s6s11;s7s11;s3;s8;s9s12s15;s10s13s14;s14;s16;s17;d1;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:;.8679,-.4977,0;0,1.0056,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;.8679,1.5135,0;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;-.2596,2.8519,0;5.2163,2.0206,0;.8686,.5076,0;-.8653,-.5013,0;6.3461,4.3663,0;1.1888,-.8812,0;.5468,-.881,0;-.4922,.9178,0;-.1728,1.4748,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;1.19,1.8959,0;4.8965,3.4102,0;-.642,2.5297,0;.1228,3.174,0;-.5817,3.2343,0;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;6.176,4.8365,0;
Duplicates	DB13587
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13587.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13587.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13587.sdf