CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01491_s0_p0 (1690)

Formula C₂₄H₃₁NO

MW 349.52

InChIKey SVDHSZFEQYXRDC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.01

logP 5.1542

PSA 20.31

MR 113.552

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.91088

PM7_Total_Energy_ev -3847.36605

PM7_Electronic_Energy_ev -35825.70224

PM7_Dipole_Debye 3.6171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev 0.001

PM7_COSMO_Area_square_ang 376.2

PM7_COSMO_Volue_cubic_ang 473.82

PM7_Electron_Affinity_ev -0.001

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 8.532

PM7_Global_Hardness_ev 4.266

PM7_Global_Softness_ev 0.23441162681669012

PM7_Chemical_Potential_ev -4.265

PM7_Electronigativity_ev 4.265

PM7_Back_Donation_Energy_ev -1.0665

PM7_Electrophilicity_ev 2.1320001172058136

OPENEYE_Name (6~{S})-4,4-diphenyl-6-(1-piperidyl)heptan-3-one

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)CC)CC(C)N3CCCCC3

Canonical_SMILES CCC(=O)C(c1ccccc1)(c1ccccc1)C[C@@H](N1CCCCC1)C

InChI 1/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3

InChI_3D 1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3/t20-/m0/s1

AuxInfo 1/0/N:19,20,21,1,2,14,3,4,5,6,15,16,7,8,9,10,17,18,22,23,11,12,13,24,25,26/E:(4,5)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(21,22)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;;s13s19;;s20s22;s11s12s13s22;s17s18s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:-3.7604,5.7604,0;3.7604,5.7604,0;-3.2629,6.6279,0;-3.2629,4.8929,0;3.2629,4.8929,0;3.2629,6.6279,0;-2.2577,6.6279,0;-2.2577,4.8929,0;2.2577,4.8929,0;2.2577,6.6279,0;-1.75,5.7604,0;1.75,5.7604,0;0,6.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7321,7.7604,0;-1,3.7604,0;.866,7.2604,0;0,4.7604,0;0,3.7604,0;0,5.7604,0;0,2.0104,0;-.866,7.2604,0;-4.2604,5.7604,0;4.2604,5.7604,0;-3.5135,7.0605,0;-3.5135,4.4602,0;3.5135,4.4603,0;3.5135,7.0605,0;-2.009,7.0616,0;-2.009,4.4592,0;2.009,4.4592,0;2.009,7.0616,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.4821,8.1934,0;1.9821,7.3274,0;2.1651,8.0104,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;.616,7.6934,0;1.116,6.8274,0;-.5,4.7604,0;.5,4.7604,0;.5,3.7604,0;

Duplicates DB01491_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01491_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01491_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01491_s0_p0.sdf

Formula	C₂₄H₃₁NO
MW	349.52
InChIKey	SVDHSZFEQYXRDC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.01
logP	5.1542
PSA	20.31
MR	113.552
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.91088
PM7_Total_Energy_ev	-3847.36605
PM7_Electronic_Energy_ev	-35825.70224
PM7_Dipole_Debye	3.6171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	0.001
PM7_COSMO_Area_square_ang	376.2
PM7_COSMO_Volue_cubic_ang	473.82
PM7_Electron_Affinity_ev	-0.001
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	8.532
PM7_Global_Hardness_ev	4.266
PM7_Global_Softness_ev	0.23441162681669012
PM7_Chemical_Potential_ev	-4.265
PM7_Electronigativity_ev	4.265
PM7_Back_Donation_Energy_ev	-1.0665
PM7_Electrophilicity_ev	2.1320001172058136
OPENEYE_Name	(6~{S})-4,4-diphenyl-6-(1-piperidyl)heptan-3-one
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)CC)CC(C)N3CCCCC3
Canonical_SMILES	CCC(=O)C(c1ccccc1)(c1ccccc1)C[C@@H](N1CCCCC1)C
InChI	1/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3
InChI_3D	1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3/t20-/m0/s1
AuxInfo	1/0/N:19,20,21,1,2,14,3,4,5,6,15,16,7,8,9,10,17,18,22,23,11,12,13,24,25,26/E:(4,5)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(21,22)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;;s13s19;;s20s22;s11s12s13s22;s17s18s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:-3.7604,5.7604,0;3.7604,5.7604,0;-3.2629,6.6279,0;-3.2629,4.8929,0;3.2629,4.8929,0;3.2629,6.6279,0;-2.2577,6.6279,0;-2.2577,4.8929,0;2.2577,4.8929,0;2.2577,6.6279,0;-1.75,5.7604,0;1.75,5.7604,0;0,6.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7321,7.7604,0;-1,3.7604,0;.866,7.2604,0;0,4.7604,0;0,3.7604,0;0,5.7604,0;0,2.0104,0;-.866,7.2604,0;-4.2604,5.7604,0;4.2604,5.7604,0;-3.5135,7.0605,0;-3.5135,4.4602,0;3.5135,4.4603,0;3.5135,7.0605,0;-2.009,7.0616,0;-2.009,4.4592,0;2.009,4.4592,0;2.009,7.0616,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.4821,8.1934,0;1.9821,7.3274,0;2.1651,8.0104,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;.616,7.6934,0;1.116,6.8274,0;-.5,4.7604,0;.5,4.7604,0;.5,3.7604,0;
Duplicates	DB01491_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01491_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01491_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01491_s0_p0.sdf