CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15881_p0 (12635)

Formula C₁₄H₁₃ClN₂

MW 244.72

InChIKey GPPLXTFJYCQMRB-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.8018

PSA 24.39

MR 79.9587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.39114

PM7_Total_Energy_ev -2533.61311

PM7_Electronic_Energy_ev -16682.47887

PM7_Dipole_Debye 3.166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 261.06

PM7_COSMO_Volue_cubic_ang 285.46

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 3.2909719130895603

OPENEYE_Name 2-[(4-chloro-1-naphthyl)methyl]-4,5-dihydro-1~{H}-imidazole

SMILES c1ccc2c(c1)c(ccc2Cl)CC3=NCCN3

Canonical_SMILES Clc1ccc(c2c1cccc2)CC1=NCCN1

InChI 1/C14H13ClN2/c15-13-6-5-10(9-14-16-7-8-17-14)11-3-1-2-4-12(11)13/h1-6H,7-9H2,(H,16,17)/f/h16H

InChI_3D 1S/C14H13ClN2/c15-13-6-5-10(9-14-16-7-8-17-14)11-3-1-2-4-12(11)13/h1-6H,7-9H2,(H,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,12,13,14,9,7,8,10,11,17,15,16/E:(7,8)(16,17)/F:1,2,3,4,5,6,13,12,14,9,7,8,10,11,17,16,15/rA:30nCCCCCCCCCCCCCCNNClHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;;s12;s9s11;d11s12;s11s13;s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s16;/rC:2.8891,4.1983,0;3.8459,4.508,0;2.6827,3.2193,0;4.5963,3.8385,0;3.9609,.893,0;4.9174,1.2038,0;3.4239,2.5456,0;4.3803,2.8565,0;3.216,1.5674,0;5.1288,2.1891,0;1.3131,.9519,0;;-.3065,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;6.0794,2.4995,0;2.5174,4.5328,0;3.9491,4.9972,0;2.2069,3.0656,0;5.072,3.9925,0;3.8563,.4041,0;5.2887,.8689,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.4184,.7839,0;2.1107,1.7354,0;.4999,2.0426,0;

Duplicates DB15881_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15881_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15881_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15881_p0.sdf

Formula	C₁₄H₁₃ClN₂
MW	244.72
InChIKey	GPPLXTFJYCQMRB-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.8018
PSA	24.39
MR	79.9587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.39114
PM7_Total_Energy_ev	-2533.61311
PM7_Electronic_Energy_ev	-16682.47887
PM7_Dipole_Debye	3.166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	261.06
PM7_COSMO_Volue_cubic_ang	285.46
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	3.2909719130895603
OPENEYE_Name	2-[(4-chloro-1-naphthyl)methyl]-4,5-dihydro-1~{H}-imidazole
SMILES	c1ccc2c(c1)c(ccc2Cl)CC3=NCCN3
Canonical_SMILES	Clc1ccc(c2c1cccc2)CC1=NCCN1
InChI	1/C14H13ClN2/c15-13-6-5-10(9-14-16-7-8-17-14)11-3-1-2-4-12(11)13/h1-6H,7-9H2,(H,16,17)/f/h16H
InChI_3D	1S/C14H13ClN2/c15-13-6-5-10(9-14-16-7-8-17-14)11-3-1-2-4-12(11)13/h1-6H,7-9H2,(H,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,12,13,14,9,7,8,10,11,17,15,16/E:(7,8)(16,17)/F:1,2,3,4,5,6,13,12,14,9,7,8,10,11,17,16,15/rA:30nCCCCCCCCCCCCCCNNClHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;;s12;s9s11;d11s12;s11s13;s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s16;/rC:2.8891,4.1983,0;3.8459,4.508,0;2.6827,3.2193,0;4.5963,3.8385,0;3.9609,.893,0;4.9174,1.2038,0;3.4239,2.5456,0;4.3803,2.8565,0;3.216,1.5674,0;5.1288,2.1891,0;1.3131,.9519,0;;-.3065,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;6.0794,2.4995,0;2.5174,4.5328,0;3.9491,4.9972,0;2.2069,3.0656,0;5.072,3.9925,0;3.8563,.4041,0;5.2887,.8689,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.4184,.7839,0;2.1107,1.7354,0;.4999,2.0426,0;
Duplicates	DB15881_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15881_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15881_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15881_p0.sdf