CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111459_p0 (12487)

Formula C₁₅H₂₃Cl₂N₃O

MW 332.27

InChIKey ILTOXYWAYLMNJH-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.6529

PSA 35.58

MR 90.1682

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.37395

PM7_Total_Energy_ev -3540.71601

PM7_Electronic_Energy_ev -26108.21161

PM7_Dipole_Debye 2.40034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 358.38

PM7_COSMO_Volue_cubic_ang 407.52

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -4.41

PM7_Electronigativity_ev 4.41

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 2.4027798369162343

OPENEYE_Name 3-[bis(2-chloroethyl)amino]-~{N}-[2-(dimethylamino)ethyl]benzamide

SMILES c1cc(cc(c1)N(CCCl)CCCl)C(=O)NCCN(C)C

Canonical_SMILES ClCCN(c1cccc(c1)C(=O)NCCN(C)C)CCCl

InChI 1/C15H23Cl2N3O/c1-19(2)11-8-18-15(21)13-4-3-5-14(12-13)20(9-6-16)10-7-17/h3-5,12H,6-11H2,1-2H3,(H,18,21)/f/h18H

InChI_3D 1S/C15H23Cl2N3O/c1-19(2)11-8-18-15(21)13-4-3-5-14(12-13)20(9-6-16)10-7-17/h3-5,12H,6-11H2,1-2H3,(H,18,21)

AuxInfo 1/1/N:8,9,1,2,3,14,15,10,12,13,11,4,5,6,7,20,21,16,18,17,19/E:(1,2)(6,7)(9,10)(16,17)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;s10;;;s12;s13;s7s10;s6s12s13;s8s9s11;d7;s14;s15;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;6.0622,-.51,0;5.194,-2.0088,0;3.4648,-.0063,0;4.3301,-.5075,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;2.5995,.495,0;0,3.0104,0;5.1954,-1.0088,0;1.7313,-1.0038,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8128,-.0767,0;6.3116,-.9434,0;6.4956,-.2607,0;5.694,-2.0095,0;4.694,-2.0081,0;5.1933,-2.5088,0;3.2142,-.4389,0;3.7155,.4264,0;4.5808,-.0749,0;4.0795,-.9402,0;-.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;2.6003,.995,0;

Duplicates CHEMBL111459_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111459_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111459_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111459_p0.sdf

Formula	C₁₅H₂₃Cl₂N₃O
MW	332.27
InChIKey	ILTOXYWAYLMNJH-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.6529
PSA	35.58
MR	90.1682
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.37395
PM7_Total_Energy_ev	-3540.71601
PM7_Electronic_Energy_ev	-26108.21161
PM7_Dipole_Debye	2.40034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	358.38
PM7_COSMO_Volue_cubic_ang	407.52
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-4.41
PM7_Electronigativity_ev	4.41
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	2.4027798369162343
OPENEYE_Name	3-[bis(2-chloroethyl)amino]-~{N}-[2-(dimethylamino)ethyl]benzamide
SMILES	c1cc(cc(c1)N(CCCl)CCCl)C(=O)NCCN(C)C
Canonical_SMILES	ClCCN(c1cccc(c1)C(=O)NCCN(C)C)CCCl
InChI	1/C15H23Cl2N3O/c1-19(2)11-8-18-15(21)13-4-3-5-14(12-13)20(9-6-16)10-7-17/h3-5,12H,6-11H2,1-2H3,(H,18,21)/f/h18H
InChI_3D	1S/C15H23Cl2N3O/c1-19(2)11-8-18-15(21)13-4-3-5-14(12-13)20(9-6-16)10-7-17/h3-5,12H,6-11H2,1-2H3,(H,18,21)
AuxInfo	1/1/N:8,9,1,2,3,14,15,10,12,13,11,4,5,6,7,20,21,16,18,17,19/E:(1,2)(6,7)(9,10)(16,17)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;s10;;;s12;s13;s7s10;s6s12s13;s8s9s11;d7;s14;s15;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;6.0622,-.51,0;5.194,-2.0088,0;3.4648,-.0063,0;4.3301,-.5075,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;2.5995,.495,0;0,3.0104,0;5.1954,-1.0088,0;1.7313,-1.0038,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8128,-.0767,0;6.3116,-.9434,0;6.4956,-.2607,0;5.694,-2.0095,0;4.694,-2.0081,0;5.1933,-2.5088,0;3.2142,-.4389,0;3.7155,.4264,0;4.5808,-.0749,0;4.0795,-.9402,0;-.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;2.6003,.995,0;
Duplicates	CHEMBL111459_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111459_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111459_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111459_p0.sdf