CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15597_s0_p0 (12535)

Formula C₁₉H₂₄N₂O

MW 296.41

InChIKey NARHAGIVSFTMIG-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.4985

PSA 46.33

MR 90.4234

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.68766

PM7_Total_Energy_ev -3324.82201

PM7_Electronic_Energy_ev -27845.79145

PM7_Dipole_Debye 4.1571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.222

PM7_LUMO_Energy_ev -0.04

PM7_COSMO_Area_square_ang 313.65

PM7_COSMO_Volue_cubic_ang 393.8

PM7_Electron_Affinity_ev 0.04

PM7_Ionization_Energy_ev 8.222

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -4.131

PM7_Electronigativity_ev 4.131

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 2.085695551209973

OPENEYE_Name (4~{R})-4-(dimethylamino)-2,2-diphenyl-pentanamide

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

Canonical_SMILES C[C@@H](N(C)C)CC(c1ccccc1)(c1ccccc1)C(=O)N

InChI 1/C19H24N2O/c1-15(21(2)3)14-19(18(20)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3,(H2,20,22)/f/h20H2

InChI_3D 1S/C19H24N2O/c1-15(21(2)3)14-19(18(20)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3,(H2,20,22)/t15-/m1/s1

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,6,7,8,9,10,17,18,11,12,13,19,20,21,22/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s17;s11s12s13s17;s13;s15s16s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;s20;/rC:;-3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,2.8929,0;-3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,2.8929,0;-2.2577,4.6279,0;0,2.0104,0;-1.75,3.7604,0;0,4.7604,0;2,4.7604,0;3.5,4.6264,0;3.5,2.8944,0;1,3.7604,0;2,3.7604,0;0,3.7604,0;.866,5.2604,0;3,3.7604,0;-.866,5.2604,0;0,-.5,0;-4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,2.4602,0;-3.5135,5.0605,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,2.4592,0;-2.009,5.0616,0;1.5,4.7604,0;2.5,4.7604,0;2,5.2604,0;3.067,4.8764,0;3.933,4.3764,0;3.75,5.0594,0;3.933,3.1444,0;3.067,2.6444,0;3.75,2.4614,0;1,3.2604,0;1,4.2604,0;2,3.2604,0;1.299,5.0104,0;.866,5.7604,0;

Duplicates DB15597_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15597_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15597_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15597_s0_p0.sdf

Formula	C₁₉H₂₄N₂O
MW	296.41
InChIKey	NARHAGIVSFTMIG-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.4985
PSA	46.33
MR	90.4234
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.68766
PM7_Total_Energy_ev	-3324.82201
PM7_Electronic_Energy_ev	-27845.79145
PM7_Dipole_Debye	4.1571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.222
PM7_LUMO_Energy_ev	-0.04
PM7_COSMO_Area_square_ang	313.65
PM7_COSMO_Volue_cubic_ang	393.8
PM7_Electron_Affinity_ev	0.04
PM7_Ionization_Energy_ev	8.222
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-4.131
PM7_Electronigativity_ev	4.131
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	2.085695551209973
OPENEYE_Name	(4~{R})-4-(dimethylamino)-2,2-diphenyl-pentanamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N)CC(C)N(C)C
Canonical_SMILES	C[C@@H](N(C)C)CC(c1ccccc1)(c1ccccc1)C(=O)N
InChI	1/C19H24N2O/c1-15(21(2)3)14-19(18(20)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3,(H2,20,22)/f/h20H2
InChI_3D	1S/C19H24N2O/c1-15(21(2)3)14-19(18(20)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3,(H2,20,22)/t15-/m1/s1
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,6,7,8,9,10,17,18,11,12,13,19,20,21,22/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s14s17;s11s12s13s17;s13;s15s16s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;s20;/rC:;-3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,2.8929,0;-3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,2.8929,0;-2.2577,4.6279,0;0,2.0104,0;-1.75,3.7604,0;0,4.7604,0;2,4.7604,0;3.5,4.6264,0;3.5,2.8944,0;1,3.7604,0;2,3.7604,0;0,3.7604,0;.866,5.2604,0;3,3.7604,0;-.866,5.2604,0;0,-.5,0;-4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,2.4602,0;-3.5135,5.0605,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,2.4592,0;-2.009,5.0616,0;1.5,4.7604,0;2.5,4.7604,0;2,5.2604,0;3.067,4.8764,0;3.933,4.3764,0;3.75,5.0594,0;3.933,3.1444,0;3.067,2.6444,0;3.75,2.4614,0;1,3.2604,0;1,4.2604,0;2,3.2604,0;1.299,5.0104,0;.866,5.7604,0;
Duplicates	DB15597_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15597_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15597_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15597_s0_p0.sdf