CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15881_p7 (12636)

Formula C₁₄H₁₄ClN₂

MW 245.73

InChIKey GPPLXTFJYCQMRB-XCRVWFTMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.016

PSA 35.88

MR 80.9214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.29574

PM7_Total_Energy_ev -2541.03053

PM7_Electronic_Energy_ev -17095.29168

PM7_Dipole_Debye 13.83682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.784

PM7_LUMO_Energy_ev -4.305

PM7_COSMO_Area_square_ang 262.47

PM7_COSMO_Volue_cubic_ang 289.1

PM7_Electron_Affinity_ev 4.305

PM7_Ionization_Energy_ev 11.784

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -8.0445

PM7_Electronigativity_ev 8.0445

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 8.652758423586041

OPENEYE_Name 2-[(4-chloro-1-naphthyl)methyl]-4,5-dihydro-1~{H}-imidazol-3-ium

SMILES c1ccc2c(c1)c(ccc2Cl)CC3=[NH+]CCN3

Canonical_SMILES Clc1ccc(c2c1cccc2)CC1=[NH]CCN1

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)/p+1/fC14H14ClN2/h16-17H/q+1

InChI_3D 1S/C14H14ClN2/c15-13-6-5-10(9-14-16-7-8-17-14)11-3-1-2-4-12(11)13/h1-6,16-17H,7-9H2

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:m/E:m/rA:31nCCCCCCCCCCCCCCN+NClHHHHHHHHHHHHHH/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;s15;/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;1.2948,-.4048,0;

Duplicates DB15881_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15881_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15881_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15881_p7.sdf

Formula	C₁₄H₁₄ClN₂
MW	245.73
InChIKey	GPPLXTFJYCQMRB-XCRVWFTMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.016
PSA	35.88
MR	80.9214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.29574
PM7_Total_Energy_ev	-2541.03053
PM7_Electronic_Energy_ev	-17095.29168
PM7_Dipole_Debye	13.83682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.784
PM7_LUMO_Energy_ev	-4.305
PM7_COSMO_Area_square_ang	262.47
PM7_COSMO_Volue_cubic_ang	289.1
PM7_Electron_Affinity_ev	4.305
PM7_Ionization_Energy_ev	11.784
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-8.0445
PM7_Electronigativity_ev	8.0445
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	8.652758423586041
OPENEYE_Name	2-[(4-chloro-1-naphthyl)methyl]-4,5-dihydro-1~{H}-imidazol-3-ium
SMILES	c1ccc2c(c1)c(ccc2Cl)CC3=[NH+]CCN3
Canonical_SMILES	Clc1ccc(c2c1cccc2)CC1=[NH]CCN1
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)/p+1/fC14H14ClN2/h16-17H/q+1
InChI_3D	1S/C14H14ClN2/c15-13-6-5-10(9-14-16-7-8-17-14)11-3-1-2-4-12(11)13/h1-6,16-17H,7-9H2
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:m/E:m/rA:31nCCCCCCCCCCCCCCN+NClHHHHHHHHHHHHHH/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;s15;/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;1.2948,-.4048,0;
Duplicates	DB15881_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15881_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15881_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15881_p7.sdf