CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00291 (252)

Formula C₁₄H₁₉Cl₂NO₂

MW 304.22

InChIKey JCKYGMPEJWAADB-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.3779

PSA 40.54

MR 81.0138

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.00876

PM7_Total_Energy_ev -3287.53885

PM7_Electronic_Energy_ev -21714.66742

PM7_Dipole_Debye 1.84938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.204

PM7_LUMO_Energy_ev 0.168

PM7_COSMO_Area_square_ang 325.33

PM7_COSMO_Volue_cubic_ang 364.32

PM7_Electron_Affinity_ev -0.168

PM7_Ionization_Energy_ev 8.204

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -4.018

PM7_Electronigativity_ev 4.018

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 1.928371237458194

OPENEYE_Name 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid

SMILES c1cc(ccc1CCCC(=O)O)N(CCCl)CCCl

Canonical_SMILES ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl

InChI 1/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)/f/h18H

InChI_3D 1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)

AuxInfo 1/1/N:10,8,9,1,2,3,4,13,14,11,12,5,6,7,18,19,15,16,17/E:(4,5)(6,7)(8,9)(10,11)(15,16)(18,19)/F:10,8,9,1,2,3,4,13,14,11,12,5,6,7,18,19,15,17,16/E:(4,5)(6,7)(8,9)(10,11)(15,16)/rA:38nCCCCCCCCCCCCCCNOOClClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8s9;;;s11;s12;s6s11s12;d7;s7;s13;s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-4,0;0,-1,0;0,-3,0;0,-2,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;0,3.0104,0;-.866,-4.5,0;.866,-4.5,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-3,0;.5,-3,0;.5,-2,0;-.5,-2,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.9821,3.5774,0;1.4821,4.4434,0;.866,-5,0;

Duplicates DB00291

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00291.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00291.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00291.sdf

Formula	C₁₄H₁₉Cl₂NO₂
MW	304.22
InChIKey	JCKYGMPEJWAADB-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.3779
PSA	40.54
MR	81.0138
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.00876
PM7_Total_Energy_ev	-3287.53885
PM7_Electronic_Energy_ev	-21714.66742
PM7_Dipole_Debye	1.84938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.204
PM7_LUMO_Energy_ev	0.168
PM7_COSMO_Area_square_ang	325.33
PM7_COSMO_Volue_cubic_ang	364.32
PM7_Electron_Affinity_ev	-0.168
PM7_Ionization_Energy_ev	8.204
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-4.018
PM7_Electronigativity_ev	4.018
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	1.928371237458194
OPENEYE_Name	4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
SMILES	c1cc(ccc1CCCC(=O)O)N(CCCl)CCCl
Canonical_SMILES	ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl
InChI	1/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)/f/h18H
InChI_3D	1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
AuxInfo	1/1/N:10,8,9,1,2,3,4,13,14,11,12,5,6,7,18,19,15,16,17/E:(4,5)(6,7)(8,9)(10,11)(15,16)(18,19)/F:10,8,9,1,2,3,4,13,14,11,12,5,6,7,18,19,15,17,16/E:(4,5)(6,7)(8,9)(10,11)(15,16)/rA:38nCCCCCCCCCCCCCCNOOClClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8s9;;;s11;s12;s6s11s12;d7;s7;s13;s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-4,0;0,-1,0;0,-3,0;0,-2,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;0,3.0104,0;-.866,-4.5,0;.866,-4.5,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-3,0;.5,-3,0;.5,-2,0;-.5,-2,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.9821,3.5774,0;1.4821,4.4434,0;.866,-5,0;
Duplicates	DB00291
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00291.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00291.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00291.sdf