CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13710 (11487)

Formula C₂₀H₃₀O₂

MW 302.46

InChIKey ANJQEDFWRSLVBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

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 3.63

logP 4.1252

PSA 37.3

MR 90.1658

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.05789

PM7_Total_Energy_ev -3453.0448

PM7_Electronic_Energy_ev -30247.20305

PM7_Dipole_Debye 4.66327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.774

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 314.12

PM7_COSMO_Volue_cubic_ang 398.83

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 9.774

PM7_Energy_Gap_ev 9.765

PM7_Global_Hardness_ev 4.8825

PM7_Global_Softness_ev 0.2048131080389145

PM7_Chemical_Potential_ev -4.8915

PM7_Electronigativity_ev 4.8915

PM7_Back_Donation_Energy_ev -1.220625

PM7_Electrophilicity_ev 2.4502582949308755

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

SMILES C1=C(C2(C(CC1=O)CCC3C2CCC4(C3CCC4O)C)C)C

Canonical_SMILES O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C(=C1)C)C)CC[C@]1([C@H]3CC[C@@H]1O)C

InChI 1/C20H30O2/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/h10,13,15-18,22H,4-9,11H2,1-3H3

InChI_3D 1S/C20H30O2/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/h10,13,15-18,22H,4-9,11H2,1-3H3/t13-,15-,16-,17-,18-,19-,20-/m0/s1

AuxInfo 1/0/N:18,20,19,5,6,7,9,8,10,1,4,2,11,3,12,14,13,15,17,16,21,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;;;s7;s8;s4s5;s6;s8s12;s7s12;s9;s2s11s13;s10s14s15;s2;s16;s17;d3;s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:0,1.0056,0;.8679,1.5135,0;;.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;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8679,3.2635,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;6.3461,4.3663,0;-.4337,1.2543,0;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;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;4.8965,3.4102,0;.3679,3.2635,0;.8679,3.7635,0;1.3679,3.2635,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.176,4.8365,0;

Duplicates DB13710

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13710.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13710.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13710.sdf

Formula	C₂₀H₃₀O₂
MW	302.46
InChIKey	ANJQEDFWRSLVBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
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	3.63
logP	4.1252
PSA	37.3
MR	90.1658
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.05789
PM7_Total_Energy_ev	-3453.0448
PM7_Electronic_Energy_ev	-30247.20305
PM7_Dipole_Debye	4.66327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.774
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	314.12
PM7_COSMO_Volue_cubic_ang	398.83
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	9.774
PM7_Energy_Gap_ev	9.765
PM7_Global_Hardness_ev	4.8825
PM7_Global_Softness_ev	0.2048131080389145
PM7_Chemical_Potential_ev	-4.8915
PM7_Electronigativity_ev	4.8915
PM7_Back_Donation_Energy_ev	-1.220625
PM7_Electrophilicity_ev	2.4502582949308755
OPENEYE_Name	(5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-hydroxy-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C(C2(C(CC1=O)CCC3C2CCC4(C3CCC4O)C)C)C
Canonical_SMILES	O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C(=C1)C)C)CC[C@]1([C@H]3CC[C@@H]1O)C
InChI	1/C20H30O2/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/h10,13,15-18,22H,4-9,11H2,1-3H3
InChI_3D	1S/C20H30O2/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/h10,13,15-18,22H,4-9,11H2,1-3H3/t13-,15-,16-,17-,18-,19-,20-/m0/s1
AuxInfo	1/0/N:18,20,19,5,6,7,9,8,10,1,4,2,11,3,12,14,13,15,17,16,21,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;;;s7;s8;s4s5;s6;s8s12;s7s12;s9;s2s11s13;s10s14s15;s2;s16;s17;d3;s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:0,1.0056,0;.8679,1.5135,0;;.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;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8679,3.2635,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;6.3461,4.3663,0;-.4337,1.2543,0;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;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;4.8965,3.4102,0;.3679,3.2635,0;.8679,3.7635,0;1.3679,3.2635,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.176,4.8365,0;
Duplicates	DB13710
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13710.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13710.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13710.sdf