CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07860_p0 (7360)

Formula C₁₄H₁₄ClN

MW 231.72

InChIKey PNKKPFLBOWGVSF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 4.1309

PSA 26.02

MR 68.4194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.98265

PM7_Total_Energy_ev -2361.25658

PM7_Electronic_Energy_ev -15182.52873

PM7_Dipole_Debye 2.27271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.619

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 260.6

PM7_COSMO_Volue_cubic_ang 287.06

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 9.619

PM7_Energy_Gap_ev 9.239

PM7_Global_Hardness_ev 4.6195

PM7_Global_Softness_ev 0.21647364433380237

PM7_Chemical_Potential_ev -4.9995

PM7_Electronigativity_ev 4.9995

PM7_Back_Donation_Energy_ev -1.154875

PM7_Electrophilicity_ev 2.7053793971209004

OPENEYE_Name (2~{R})-2-(4-chlorophenyl)-2-phenyl-ethanamine

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)CN

Canonical_SMILES NC[C@H](c1ccccc1)c1ccc(cc1)Cl

InChI 1/C14H14ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2

InChI_3D 1S/C14H14ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2/t14-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,10,11,12,14,16,15/E:(2,3)(4,5)(6,7)(8,9)/rA:30cCCCCCCCCCCCCCCNClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10s11s13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0079,0;.8675,6.0079,0;-.8675,7.0131,0;.8675,7.0131,0;0,2.0104,0;0,5.5104,0;0,7.5208,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.7573,0;1.3001,5.7573,0;-1.3012,7.2618,0;1.3012,7.2618,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2.25,3.3274,0;-2.25,4.1934,0;

Duplicates DB07860_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07860_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07860_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07860_p0.sdf

Formula	C₁₄H₁₄ClN
MW	231.72
InChIKey	PNKKPFLBOWGVSF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	4.1309
PSA	26.02
MR	68.4194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.98265
PM7_Total_Energy_ev	-2361.25658
PM7_Electronic_Energy_ev	-15182.52873
PM7_Dipole_Debye	2.27271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.619
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	260.6
PM7_COSMO_Volue_cubic_ang	287.06
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	9.619
PM7_Energy_Gap_ev	9.239
PM7_Global_Hardness_ev	4.6195
PM7_Global_Softness_ev	0.21647364433380237
PM7_Chemical_Potential_ev	-4.9995
PM7_Electronigativity_ev	4.9995
PM7_Back_Donation_Energy_ev	-1.154875
PM7_Electrophilicity_ev	2.7053793971209004
OPENEYE_Name	(2~{R})-2-(4-chlorophenyl)-2-phenyl-ethanamine
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)CN
Canonical_SMILES	NC[C@H](c1ccccc1)c1ccc(cc1)Cl
InChI	1/C14H14ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2
InChI_3D	1S/C14H14ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2/t14-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,10,11,12,14,16,15/E:(2,3)(4,5)(6,7)(8,9)/rA:30cCCCCCCCCCCCCCCNClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10s11s13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0079,0;.8675,6.0079,0;-.8675,7.0131,0;.8675,7.0131,0;0,2.0104,0;0,5.5104,0;0,7.5208,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.7573,0;1.3001,5.7573,0;-1.3012,7.2618,0;1.3012,7.2618,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2.25,3.3274,0;-2.25,4.1934,0;
Duplicates	DB07860_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07860_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07860_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07860_p0.sdf