CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03515 (3795)

Formula C₁₈H₁₈O₂

MW 266.34

InChIKey PDRGHUMCVRDZLQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.9444

PSA 37.3

MR 80.457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.10171

PM7_Total_Energy_ev -3044.66462

PM7_Electronic_Energy_ev -22309.49959

PM7_Dipole_Debye 2.73588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.55

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 277.95

PM7_COSMO_Volue_cubic_ang 323.82

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 8.55

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 2.891524325908558

OPENEYE_Name (13~{S},14~{S})-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11~{H}-cyclopenta[a]phenanthren-17-one

SMILES c1cc2c(c3c1cc(cc3)O)CCC4(C2CCC4=O)C

Canonical_SMILES Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CCC2=O)C

InChI 1/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3

InChI_3D 1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1

AuxInfo 1/0/N:18,1,4,3,2,15,13,12,14,5,6,10,7,9,8,16,11,17,20,19/rA:38cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s5;s2d6;s3;s7d8;s4d5;;s9;s11;s12;s13;s8s15;s11s14s16;s17;d11;s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s20;/rC:2.6037,-.4989,0;.8679,1.5135,0;3.4748,.0023,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;;5.2187,3.0279,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;6.0915,1.5061,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;5.2185,4.0279,0;-.8653,-.5013,0;2.6036,-.9989,0;.8679,2.0135,0;3.9075,-.2483,0;-.4337,1.2543,0;.8677,-.9977,0;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;6.5915,1.5054,0;6.0908,1.0061,0;3.9151,1.7591,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8646,-1.0013,0;

Duplicates DB03515

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03515.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03515.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03515.sdf

Formula	C₁₈H₁₈O₂
MW	266.34
InChIKey	PDRGHUMCVRDZLQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.9444
PSA	37.3
MR	80.457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.10171
PM7_Total_Energy_ev	-3044.66462
PM7_Electronic_Energy_ev	-22309.49959
PM7_Dipole_Debye	2.73588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.55
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	277.95
PM7_COSMO_Volue_cubic_ang	323.82
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	8.55
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	2.891524325908558
OPENEYE_Name	(13~{S},14~{S})-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11~{H}-cyclopenta[a]phenanthren-17-one
SMILES	c1cc2c(c3c1cc(cc3)O)CCC4(C2CCC4=O)C
Canonical_SMILES	Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CCC2=O)C
InChI	1/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3
InChI_3D	1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
AuxInfo	1/0/N:18,1,4,3,2,15,13,12,14,5,6,10,7,9,8,16,11,17,20,19/rA:38cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1s5;s2d6;s3;s7d8;s4d5;;s9;s11;s12;s13;s8s15;s11s14s16;s17;d11;s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s20;/rC:2.6037,-.4989,0;.8679,1.5135,0;3.4748,.0023,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;;5.2187,3.0279,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;6.0915,1.5061,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;5.2185,4.0279,0;-.8653,-.5013,0;2.6036,-.9989,0;.8679,2.0135,0;3.9075,-.2483,0;-.4337,1.2543,0;.8677,-.9977,0;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;6.5915,1.5054,0;6.0908,1.0061,0;3.9151,1.7591,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8646,-1.0013,0;
Duplicates	DB03515
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03515.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03515.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03515.sdf