CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00858 (981)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey IKXILDNPCZPPRV-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 4.15

logP 4.2051

PSA 37.3

MR 90.6398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.165

PM7_Total_Energy_ev -3480.8852

PM7_Electronic_Energy_ev -30922.56916

PM7_Dipole_Debye 3.03471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.752

PM7_LUMO_Energy_ev 0.91

PM7_COSMO_Area_square_ang 320.82

PM7_COSMO_Volue_cubic_ang 404.92

PM7_Electron_Affinity_ev -0.91

PM7_Ionization_Energy_ev 9.752

PM7_Energy_Gap_ev 10.662

PM7_Global_Hardness_ev 5.331

PM7_Global_Softness_ev 0.18758206715438003

PM7_Chemical_Potential_ev -4.421

PM7_Electronigativity_ev 4.421

PM7_Back_Donation_Energy_ev -1.33275

PM7_Electrophilicity_ev 1.833168354905271

OPENEYE_Name (2~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-hydroxy-2,10,13-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(CC1C)C)C)O

Canonical_SMILES O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@H]3CC[C@@H]1O)C

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

InChI_3D 1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1

AuxInfo 1/0/N:18,19,20,3,4,5,7,6,8,2,9,10,11,12,13,14,1,15,16,17,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5;s6;;s1s9;s2s3;s4;s5s12;s6s12;s7;s8s13s15;s9s11s14;s10;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;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;.8679,1.5135,0;0,1.0056,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;-.9845,.83,0;5.2163,2.0206,0;.8686,.5076,0;-.8653,-.5013,0;6.3461,4.3663,0;1.1888,-.8812,0;.5468,-.881,0;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;.5458,1.8959,0;1.19,1.8959,0;-.1728,1.4748,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;4.8965,3.4102,0;-.8967,.3378,0;-1.0723,1.3223,0;-1.4767,.7422,0;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 DB00858

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00858.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00858.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00858.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	IKXILDNPCZPPRV-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	4.15
logP	4.2051
PSA	37.3
MR	90.6398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.165
PM7_Total_Energy_ev	-3480.8852
PM7_Electronic_Energy_ev	-30922.56916
PM7_Dipole_Debye	3.03471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.752
PM7_LUMO_Energy_ev	0.91
PM7_COSMO_Area_square_ang	320.82
PM7_COSMO_Volue_cubic_ang	404.92
PM7_Electron_Affinity_ev	-0.91
PM7_Ionization_Energy_ev	9.752
PM7_Energy_Gap_ev	10.662
PM7_Global_Hardness_ev	5.331
PM7_Global_Softness_ev	0.18758206715438003
PM7_Chemical_Potential_ev	-4.421
PM7_Electronigativity_ev	4.421
PM7_Back_Donation_Energy_ev	-1.33275
PM7_Electrophilicity_ev	1.833168354905271
OPENEYE_Name	(2~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-hydroxy-2,10,13-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(CC1C)C)C)O
Canonical_SMILES	O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@H]3CC[C@@H]1O)C
InChI	1/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3
InChI_3D	1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1
AuxInfo	1/0/N:18,19,20,3,4,5,7,6,8,2,9,10,11,12,13,14,1,15,16,17,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5;s6;;s1s9;s2s3;s4;s5s12;s6s12;s7;s8s13s15;s9s11s14;s10;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;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;.8679,1.5135,0;0,1.0056,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;-.9845,.83,0;5.2163,2.0206,0;.8686,.5076,0;-.8653,-.5013,0;6.3461,4.3663,0;1.1888,-.8812,0;.5468,-.881,0;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;.5458,1.8959,0;1.19,1.8959,0;-.1728,1.4748,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;4.8965,3.4102,0;-.8967,.3378,0;-1.0723,1.3223,0;-1.4767,.7422,0;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	DB00858
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00858.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00858.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00858.sdf