CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186213_s0_p0 (100762)

Formula C₁₄H₁₅ClN₂

MW 246.74

InChIKey FNBHBFPBGUXPRF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.916

PSA 38.91

MR 71.0214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.03105

PM7_Total_Energy_ev -2560.88337

PM7_Electronic_Energy_ev -16924.34573

PM7_Dipole_Debye 4.57174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 275.46

PM7_COSMO_Volue_cubic_ang 302.86

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 9.108

PM7_Global_Hardness_ev 4.554

PM7_Global_Softness_ev 0.21958717610891523

PM7_Chemical_Potential_ev -4.927

PM7_Electronigativity_ev 4.927

PM7_Back_Donation_Energy_ev -1.1385

PM7_Electrophilicity_ev 2.6652754721124285

OPENEYE_Name (3~{R})-3-(4-chlorophenyl)-3-(2-pyridyl)propan-1-amine

SMILES c1ccnc(c1)C(c2ccc(cc2)Cl)CCN

Canonical_SMILES NCC[C@@H](c1ccccn1)c1ccc(cc1)Cl

InChI 1/C14H15ClN2/c15-12-6-4-11(5-7-12)13(8-9-16)14-3-1-2-10-17-14/h1-7,10,13H,8-9,16H2

InChI_3D 1S/C14H15ClN2/c15-12-6-4-11(5-7-12)13(8-9-16)14-3-1-2-10-17-14/h1-7,10,13H,8-9,16H2/t13-/m1/s1

AuxInfo 1/0/N:1,2,7,3,4,5,6,12,13,8,9,10,14,11,17,16,15/E:(4,5)(6,7)/rA:32cCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;s12;s9s11s12;d8s11;s13;s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s16;s16;/rC:;-.8675,.4975,0;4.1162,2.3656,0;3.2532,3.8707,0;4.9882,2.8656,0;4.1252,4.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;4.9971,3.8707,0;.8675,1.5027,0;1.2376,2.8676,0;.7401,3.7351,0;1.735,2.0001,0;0,2.0104,0;.2427,4.6026,0;5.8646,4.3682,0;0,-.5,0;-1.3001,.2469,0;4.114,1.8656,0;2.8205,4.1213,0;5.4198,2.6131,0;4.1252,4.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;.8038,2.6189,0;1.6713,3.1164,0;1.1739,3.9839,0;.3064,3.4864,0;1.9837,1.5664,0;.4939,5.0349,0;-.2573,4.6041,0;

Duplicates ChEBI186213_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186213_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186213_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186213_s0_p0.sdf

Formula	C₁₄H₁₅ClN₂
MW	246.74
InChIKey	FNBHBFPBGUXPRF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.916
PSA	38.91
MR	71.0214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.03105
PM7_Total_Energy_ev	-2560.88337
PM7_Electronic_Energy_ev	-16924.34573
PM7_Dipole_Debye	4.57174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	275.46
PM7_COSMO_Volue_cubic_ang	302.86
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	9.108
PM7_Global_Hardness_ev	4.554
PM7_Global_Softness_ev	0.21958717610891523
PM7_Chemical_Potential_ev	-4.927
PM7_Electronigativity_ev	4.927
PM7_Back_Donation_Energy_ev	-1.1385
PM7_Electrophilicity_ev	2.6652754721124285
OPENEYE_Name	(3~{R})-3-(4-chlorophenyl)-3-(2-pyridyl)propan-1-amine
SMILES	c1ccnc(c1)C(c2ccc(cc2)Cl)CCN
Canonical_SMILES	NCC[C@@H](c1ccccn1)c1ccc(cc1)Cl
InChI	1/C14H15ClN2/c15-12-6-4-11(5-7-12)13(8-9-16)14-3-1-2-10-17-14/h1-7,10,13H,8-9,16H2
InChI_3D	1S/C14H15ClN2/c15-12-6-4-11(5-7-12)13(8-9-16)14-3-1-2-10-17-14/h1-7,10,13H,8-9,16H2/t13-/m1/s1
AuxInfo	1/0/N:1,2,7,3,4,5,6,12,13,8,9,10,14,11,17,16,15/E:(4,5)(6,7)/rA:32cCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;s12;s9s11s12;d8s11;s13;s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s16;s16;/rC:;-.8675,.4975,0;4.1162,2.3656,0;3.2532,3.8707,0;4.9882,2.8656,0;4.1252,4.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;4.9971,3.8707,0;.8675,1.5027,0;1.2376,2.8676,0;.7401,3.7351,0;1.735,2.0001,0;0,2.0104,0;.2427,4.6026,0;5.8646,4.3682,0;0,-.5,0;-1.3001,.2469,0;4.114,1.8656,0;2.8205,4.1213,0;5.4198,2.6131,0;4.1252,4.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;.8038,2.6189,0;1.6713,3.1164,0;1.1739,3.9839,0;.3064,3.4864,0;1.9837,1.5664,0;.4939,5.0349,0;-.2573,4.6041,0;
Duplicates	ChEBI186213_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186213_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186213_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186213_s0_p0.sdf