CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111459_p7 (12488)

Formula C₁₅H₂₄Cl₂N₃O

MW 333.28

InChIKey ILTOXYWAYLMNJH-IMQVNMFRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 1.2358

PSA 36.78

MR 91.4259

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.12904

PM7_Total_Energy_ev -3547.83952

PM7_Electronic_Energy_ev -26702.63498

PM7_Dipole_Debye 23.61282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.601

PM7_LUMO_Energy_ev -3.859

PM7_COSMO_Area_square_ang 353.16

PM7_COSMO_Volue_cubic_ang 413.83

PM7_Electron_Affinity_ev 3.859

PM7_Ionization_Energy_ev 10.601

PM7_Energy_Gap_ev 6.742

PM7_Global_Hardness_ev 3.371

PM7_Global_Softness_ev 0.29664787896766537

PM7_Chemical_Potential_ev -7.23

PM7_Electronigativity_ev 7.23

PM7_Back_Donation_Energy_ev -0.84275

PM7_Electrophilicity_ev 7.753322456244438

OPENEYE_Name 2-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]ethyl-dimethyl-ammonium

SMILES c1cc(cc(c1)N(CCCl)CCCl)C(=O)NCC[NH+](C)C

Canonical_SMILES ClCCN(c1cccc(c1)C(=O)NCC[NH+](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)/p+1/fC15H24Cl2N3O/h18-19H/q+1

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)/p+1

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:45nCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.6942,-1.8741,0;6.0607,-1.51,0;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;4.2615,-1.6235,0;5.1268,-2.1247,0;4.4436,-2.3067,0;5.8101,-1.9427,0;6.3114,-1.0774,0;6.4934,-1.7607,0;3.2142,-.4389,0;3.7155,.4264,0;4.0795,-.9402,0;4.5808,-.0749,0;-.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;5.4461,-.5761,0;

Duplicates CHEMBL111459_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111459_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111459_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111459_p7.sdf

Formula	C₁₅H₂₄Cl₂N₃O
MW	333.28
InChIKey	ILTOXYWAYLMNJH-IMQVNMFRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	1.2358
PSA	36.78
MR	91.4259
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.12904
PM7_Total_Energy_ev	-3547.83952
PM7_Electronic_Energy_ev	-26702.63498
PM7_Dipole_Debye	23.61282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.601
PM7_LUMO_Energy_ev	-3.859
PM7_COSMO_Area_square_ang	353.16
PM7_COSMO_Volue_cubic_ang	413.83
PM7_Electron_Affinity_ev	3.859
PM7_Ionization_Energy_ev	10.601
PM7_Energy_Gap_ev	6.742
PM7_Global_Hardness_ev	3.371
PM7_Global_Softness_ev	0.29664787896766537
PM7_Chemical_Potential_ev	-7.23
PM7_Electronigativity_ev	7.23
PM7_Back_Donation_Energy_ev	-0.84275
PM7_Electrophilicity_ev	7.753322456244438
OPENEYE_Name	2-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]ethyl-dimethyl-ammonium
SMILES	c1cc(cc(c1)N(CCCl)CCCl)C(=O)NCC[NH+](C)C
Canonical_SMILES	ClCCN(c1cccc(c1)C(=O)NCC[NH+](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)/p+1/fC15H24Cl2N3O/h18-19H/q+1
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)/p+1
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:45nCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.6942,-1.8741,0;6.0607,-1.51,0;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;4.2615,-1.6235,0;5.1268,-2.1247,0;4.4436,-2.3067,0;5.8101,-1.9427,0;6.3114,-1.0774,0;6.4934,-1.7607,0;3.2142,-.4389,0;3.7155,.4264,0;4.0795,-.9402,0;4.5808,-.0749,0;-.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;5.4461,-.5761,0;
Duplicates	CHEMBL111459_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111459_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111459_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111459_p7.sdf