CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13361_s0_p0 (11104)

Formula C₁₈H₂₃N

MW 253.39

InChIKey NSHMKXVHJBBKTN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 4.1587

PSA 3.24

MR 82.826

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.71456

PM7_Total_Energy_ev -2707.09499

PM7_Electronic_Energy_ev -20974.27942

PM7_Dipole_Debye 1.23351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev 0.186

PM7_COSMO_Area_square_ang 304.71

PM7_COSMO_Volue_cubic_ang 355.39

PM7_Electron_Affinity_ev -0.186

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -4.1815

PM7_Electronigativity_ev 4.1815

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 2.001710618202633

OPENEYE_Name (2~{S})-~{N},~{N}-dimethyl-4,4-diphenyl-butan-2-amine

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

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

InChI 1/C18H23N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3

InChI_3D 1S/C18H23N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3/t15-/m0/s1

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,6,7,8,9,10,16,18,11,12,17,19/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)/rA:42cCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11s12s16;s13s16;s14s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;/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;0,6.7604,0;-1.5,6.6264,0;-1.5,4.8944,0;0,4.7604,0;0,3.7604,0;0,5.7604,0;-1,5.7604,0;0,-.5,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;.5,6.7604,0;-.5,6.7604,0;0,7.2604,0;-1.067,6.8764,0;-1.933,6.3764,0;-1.75,7.0594,0;-1.067,4.6444,0;-1.933,5.1444,0;-1.75,4.4614,0;.5,4.7604,0;-.5,4.7604,0;-.5,3.7604,0;.5,5.7604,0;

Duplicates DB13361_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13361_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13361_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13361_s0_p0.sdf

Formula	C₁₈H₂₃N
MW	253.39
InChIKey	NSHMKXVHJBBKTN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	4.1587
PSA	3.24
MR	82.826
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.71456
PM7_Total_Energy_ev	-2707.09499
PM7_Electronic_Energy_ev	-20974.27942
PM7_Dipole_Debye	1.23351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	0.186
PM7_COSMO_Area_square_ang	304.71
PM7_COSMO_Volue_cubic_ang	355.39
PM7_Electron_Affinity_ev	-0.186
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-4.1815
PM7_Electronigativity_ev	4.1815
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	2.001710618202633
OPENEYE_Name	(2~{S})-~{N},~{N}-dimethyl-4,4-diphenyl-butan-2-amine
SMILES	c1ccc(cc1)C(c2ccccc2)CC(C)N(C)C
Canonical_SMILES	C[C@H](N(C)C)CC(c1ccccc1)c1ccccc1
InChI	1/C18H23N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3
InChI_3D	1S/C18H23N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3/t15-/m0/s1
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,6,7,8,9,10,16,18,11,12,17,19/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)/rA:42cCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11s12s16;s13s16;s14s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;/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;0,6.7604,0;-1.5,6.6264,0;-1.5,4.8944,0;0,4.7604,0;0,3.7604,0;0,5.7604,0;-1,5.7604,0;0,-.5,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;.5,6.7604,0;-.5,6.7604,0;0,7.2604,0;-1.067,6.8764,0;-1.933,6.3764,0;-1.75,7.0594,0;-1.067,4.6444,0;-1.933,5.1444,0;-1.75,4.4614,0;.5,4.7604,0;-.5,4.7604,0;-.5,3.7604,0;.5,5.7604,0;
Duplicates	DB13361_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13361_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13361_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13361_s0_p0.sdf