CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15597_s0_p7 (12536)

Formula C₁₉H₂₅N₂O

MW 297.42

InChIKey NARHAGIVSFTMIG-JZHQAYTCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 2.0814

PSA 47.53

MR 91.6811

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.44624

PM7_Total_Energy_ev -3332.72603

PM7_Electronic_Energy_ev -28429.11264

PM7_Dipole_Debye 8.13399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.297

PM7_LUMO_Energy_ev -3.182

PM7_COSMO_Area_square_ang 314.37

PM7_COSMO_Volue_cubic_ang 393.75

PM7_Electron_Affinity_ev 3.182

PM7_Ionization_Energy_ev 12.297

PM7_Energy_Gap_ev 9.115

PM7_Global_Hardness_ev 4.5575

PM7_Global_Softness_ev 0.21941854086670323

PM7_Chemical_Potential_ev -7.7395

PM7_Electronigativity_ev 7.7395

PM7_Back_Donation_Energy_ev -1.139375

PM7_Electrophilicity_ev 6.5715699670872185

OPENEYE_Name [(1~{R})-4-amino-1-methyl-4-oxo-3,3-diphenyl-butyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)N)CC(C)[NH+](C)C

Canonical_SMILES C[C@@H]([NH+](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)/p+1/fC19H25N2O/h21H,20H2/q+1

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)/p+1/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:47cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;0,2.0104,0;0,5.5104,0;1,3.7604,0;-2,2.7604,0;-3,4.7604,0;-4,3.7604,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;1.5,2.8944,0;-3,3.7604,0;1.5,4.6264,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;-2.5,2.7604,0;-1.5,2.7604,0;-2,2.2604,0;-2.5,4.7604,0;-3.5,4.7604,0;-3,5.2604,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;-2,4.2604,0;1.25,2.4614,0;2,2.8944,0;-3,3.2604,0;

Duplicates DB15597_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15597_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15597_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15597_s0_p7.sdf

Formula	C₁₉H₂₅N₂O
MW	297.42
InChIKey	NARHAGIVSFTMIG-JZHQAYTCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	2.0814
PSA	47.53
MR	91.6811
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.44624
PM7_Total_Energy_ev	-3332.72603
PM7_Electronic_Energy_ev	-28429.11264
PM7_Dipole_Debye	8.13399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.297
PM7_LUMO_Energy_ev	-3.182
PM7_COSMO_Area_square_ang	314.37
PM7_COSMO_Volue_cubic_ang	393.75
PM7_Electron_Affinity_ev	3.182
PM7_Ionization_Energy_ev	12.297
PM7_Energy_Gap_ev	9.115
PM7_Global_Hardness_ev	4.5575
PM7_Global_Softness_ev	0.21941854086670323
PM7_Chemical_Potential_ev	-7.7395
PM7_Electronigativity_ev	7.7395
PM7_Back_Donation_Energy_ev	-1.139375
PM7_Electrophilicity_ev	6.5715699670872185
OPENEYE_Name	[(1~{R})-4-amino-1-methyl-4-oxo-3,3-diphenyl-butyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N)CC(C)[NH+](C)C
Canonical_SMILES	C[C@@H]([NH+](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)/p+1/fC19H25N2O/h21H,20H2/q+1
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)/p+1/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:47cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;0,2.0104,0;0,5.5104,0;1,3.7604,0;-2,2.7604,0;-3,4.7604,0;-4,3.7604,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;1.5,2.8944,0;-3,3.7604,0;1.5,4.6264,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;-2.5,2.7604,0;-1.5,2.7604,0;-2,2.2604,0;-2.5,4.7604,0;-3.5,4.7604,0;-3,5.2604,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;-2,4.2604,0;1.25,2.4614,0;2,2.8944,0;-3,3.2604,0;
Duplicates	DB15597_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15597_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15597_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15597_s0_p7.sdf