CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13561_p0 (11320)

Formula C₁₆H₁₈ClN

MW 259.78

InChIKey LRXXRIXDSAEIOR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.4517

PSA 12.03

MR 78.1277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.37015

PM7_Total_Energy_ev -2660.99709

PM7_Electronic_Energy_ev -18153.82989

PM7_Dipole_Debye 3.14883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 298.33

PM7_COSMO_Volue_cubic_ang 334.67

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 8.867

PM7_Global_Hardness_ev 4.4335

PM7_Global_Softness_ev 0.22555543024698319

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -1.108375

PM7_Electrophilicity_ev 2.431723497236946

OPENEYE_Name (2~{S})-~{N}-[(2-chlorophenyl)methyl]-1-phenyl-propan-2-amine

SMILES c1ccc(cc1)CC(C)NCc2ccccc2Cl

Canonical_SMILES C[C@@H](Cc1ccccc1)NCc1ccccc1Cl

InChI 1/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-10,13,18H,11-12H2,1H3

InChI_3D 1S/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-10,13,18H,11-12H2,1H3/t13-/m0/s1

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,9,14,15,16,10,11,12,18,17/E:(3,4)(7,8)/rA:36cCCCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10;s11;s13s14;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.5951,6.5157,0;-4.4641,6.0207,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7291,6.0156,0;-4.467,5.0155,0;0,2.0104,0;-2.7321,5.0104,0;-3.601,4.5053,0;-2,3.0104,0;0,3.0104,0;-1.866,4.5104,0;-1,3.0104,0;-1,4.0104,0;-3.604,3.5053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5936,7.0157,0;-4.896,6.2726,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2957,6.2649,0;-4.9015,4.7681,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-2.116,4.0774,0;-1.616,4.9434,0;-1,2.5104,0;-.567,4.2604,0;

Duplicates DB13561_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13561_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13561_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13561_p0.sdf

Formula	C₁₆H₁₈ClN
MW	259.78
InChIKey	LRXXRIXDSAEIOR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.4517
PSA	12.03
MR	78.1277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.37015
PM7_Total_Energy_ev	-2660.99709
PM7_Electronic_Energy_ev	-18153.82989
PM7_Dipole_Debye	3.14883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	298.33
PM7_COSMO_Volue_cubic_ang	334.67
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	8.867
PM7_Global_Hardness_ev	4.4335
PM7_Global_Softness_ev	0.22555543024698319
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-1.108375
PM7_Electrophilicity_ev	2.431723497236946
OPENEYE_Name	(2~{S})-~{N}-[(2-chlorophenyl)methyl]-1-phenyl-propan-2-amine
SMILES	c1ccc(cc1)CC(C)NCc2ccccc2Cl
Canonical_SMILES	C[C@@H](Cc1ccccc1)NCc1ccccc1Cl
InChI	1/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-10,13,18H,11-12H2,1H3
InChI_3D	1S/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-10,13,18H,11-12H2,1H3/t13-/m0/s1
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,9,14,15,16,10,11,12,18,17/E:(3,4)(7,8)/rA:36cCCCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10;s11;s13s14;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.5951,6.5157,0;-4.4641,6.0207,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7291,6.0156,0;-4.467,5.0155,0;0,2.0104,0;-2.7321,5.0104,0;-3.601,4.5053,0;-2,3.0104,0;0,3.0104,0;-1.866,4.5104,0;-1,3.0104,0;-1,4.0104,0;-3.604,3.5053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5936,7.0157,0;-4.896,6.2726,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2957,6.2649,0;-4.9015,4.7681,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-2.116,4.0774,0;-1.616,4.9434,0;-1,2.5104,0;-.567,4.2604,0;
Duplicates	DB13561_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13561_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13561_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13561_p0.sdf