CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110985_p0_t1 (11899)

Formula C₁₅H₂₃Cl₂N₄O₃

MW 378.28

InChIKey ZWHTURPSDFBIMT-UJRVGSDTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 1.6672

PSA 82.6

MR 100.248

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.4645

PM7_Total_Energy_ev -4308.23504

PM7_Electronic_Energy_ev -34875.16118

PM7_Dipole_Debye 17.49197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.814

PM7_LUMO_Energy_ev -3.834

PM7_COSMO_Area_square_ang 355.78

PM7_COSMO_Volue_cubic_ang 443.02

PM7_Electron_Affinity_ev 3.834

PM7_Ionization_Energy_ev 11.814

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev -7.824

PM7_Electronigativity_ev 7.824

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 7.67104962406015

OPENEYE_Name 2-[[2-[bis(2-chloroethyl)amino]-5-nitro-benzoyl]amino]ethyl-dimethyl-ammonium

SMILES c1cc(c(cc1N(=O)=O)C(=O)NCC[NH+](C)C)N(CCCl)CCCl

Canonical_SMILES ClCCN(c1ccc(cc1C(=O)NCC[NH+](C)C)N(=O)=O)CCCl

InChI 1/C15H22Cl2N4O3/c1-19(2)10-7-18-15(22)13-11-12(21(23)24)3-4-14(13)20(8-5-16)9-6-17/h3-4,11H,5-10H2,1-2H3,(H,18,22)/p+1/fC15H23Cl2N4O3/h18-19H/q+1

InChI_3D 1S/C15H22Cl2N4O3/c1-19(2)10-7-18-15(22)13-11-12(21(23)24)3-4-14(13)20(8-5-16)9-6-17/h3-4,11H,5-10H2,1-2H3,(H,18,22)/p+1

AuxInfo 1/1/N:8,9,1,2,14,15,10,11,12,13,3,5,4,6,7,23,24,16,19,17,18,20,21,22/E:(1,2)(5,6)(8,9)(16,17)(23,24)/F:m/E:m/CRV:21.5/rA:47nCCCCCCCCCCCCCCCNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;;;s10;s11;s12;s7s10;s6s11s12;s5;s8s9s13;d7;d18;d18;s14;s15;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;3.5907,-1.5053,0;2.5877,-2.5024,0;2.5966,.4976,0;-.866,4.2604,0;.866,4.2604,0;2.5936,-.5024,0;-1.7321,4.7604,0;1.7321,4.7604,0;2.5995,1.4976,0;0,3.7604,0;0,-1,0;2.5907,-1.5024,0;1.7379,3.0001,0;.866,-1.5,0;-.866,-1.5,0;-2.5981,5.2604,0;2.5981,5.2604,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.5922,-1.0053,0;3.5892,-2.0053,0;4.0907,-1.5068,0;3.0877,-2.5039,0;2.0877,-2.5009,0;2.5863,-3.0024,0;2.0966,.4991,0;3.0966,.4961,0;-.616,4.6934,0;-1.116,3.8274,0;1.116,3.8274,0;.616,4.6934,0;3.0936,-.5039,0;2.0936,-.5009,0;-1.9821,4.3274,0;-1.4821,5.1934,0;1.9821,4.3274,0;1.4821,5.1934,0;3.0333,1.7463,0;2.0907,-1.5009,0;

Duplicates CHEMBL110985_p0_t1;CHEMBL110985_p7_t0;CHEMBL110985_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110985_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110985_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110985_p0_t1.sdf

Formula	C₁₅H₂₃Cl₂N₄O₃
MW	378.28
InChIKey	ZWHTURPSDFBIMT-UJRVGSDTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	1.6672
PSA	82.6
MR	100.248
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.4645
PM7_Total_Energy_ev	-4308.23504
PM7_Electronic_Energy_ev	-34875.16118
PM7_Dipole_Debye	17.49197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.814
PM7_LUMO_Energy_ev	-3.834
PM7_COSMO_Area_square_ang	355.78
PM7_COSMO_Volue_cubic_ang	443.02
PM7_Electron_Affinity_ev	3.834
PM7_Ionization_Energy_ev	11.814
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	-7.824
PM7_Electronigativity_ev	7.824
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	7.67104962406015
OPENEYE_Name	2-[[2-[bis(2-chloroethyl)amino]-5-nitro-benzoyl]amino]ethyl-dimethyl-ammonium
SMILES	c1cc(c(cc1N(=O)=O)C(=O)NCC[NH+](C)C)N(CCCl)CCCl
Canonical_SMILES	ClCCN(c1ccc(cc1C(=O)NCC[NH+](C)C)N(=O)=O)CCCl
InChI	1/C15H22Cl2N4O3/c1-19(2)10-7-18-15(22)13-11-12(21(23)24)3-4-14(13)20(8-5-16)9-6-17/h3-4,11H,5-10H2,1-2H3,(H,18,22)/p+1/fC15H23Cl2N4O3/h18-19H/q+1
InChI_3D	1S/C15H22Cl2N4O3/c1-19(2)10-7-18-15(22)13-11-12(21(23)24)3-4-14(13)20(8-5-16)9-6-17/h3-4,11H,5-10H2,1-2H3,(H,18,22)/p+1
AuxInfo	1/1/N:8,9,1,2,14,15,10,11,12,13,3,5,4,6,7,23,24,16,19,17,18,20,21,22/E:(1,2)(5,6)(8,9)(16,17)(23,24)/F:m/E:m/CRV:21.5/rA:47nCCCCCCCCCCCCCCCNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;;;s10;s11;s12;s7s10;s6s11s12;s5;s8s9s13;d7;d18;d18;s14;s15;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;3.5907,-1.5053,0;2.5877,-2.5024,0;2.5966,.4976,0;-.866,4.2604,0;.866,4.2604,0;2.5936,-.5024,0;-1.7321,4.7604,0;1.7321,4.7604,0;2.5995,1.4976,0;0,3.7604,0;0,-1,0;2.5907,-1.5024,0;1.7379,3.0001,0;.866,-1.5,0;-.866,-1.5,0;-2.5981,5.2604,0;2.5981,5.2604,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.5922,-1.0053,0;3.5892,-2.0053,0;4.0907,-1.5068,0;3.0877,-2.5039,0;2.0877,-2.5009,0;2.5863,-3.0024,0;2.0966,.4991,0;3.0966,.4961,0;-.616,4.6934,0;-1.116,3.8274,0;1.116,3.8274,0;.616,4.6934,0;3.0936,-.5039,0;2.0936,-.5009,0;-1.9821,4.3274,0;-1.4821,5.1934,0;1.9821,4.3274,0;1.4821,5.1934,0;3.0333,1.7463,0;2.0907,-1.5009,0;
Duplicates	CHEMBL110985_p0_t1;CHEMBL110985_p7_t0;CHEMBL110985_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110985_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110985_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110985_p0_t1.sdf