CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110985_p0_t0 (11898)

Formula C₁₅H₂₂Cl₂N₄O₃

MW 377.27

InChIKey ZWHTURPSDFBIMT-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 2.9757

PSA 85.24

MR 97.4097

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.14963

PM7_Total_Energy_ev -4300.99414

PM7_Electronic_Energy_ev -33378.58257

PM7_Dipole_Debye 6.47564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -1.4

PM7_COSMO_Area_square_ang 376.82

PM7_COSMO_Volue_cubic_ang 441.53

PM7_Electron_Affinity_ev 1.4

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -5.261

PM7_Electronigativity_ev 5.261

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 3.5843202538202537

OPENEYE_Name 2-[bis(2-chloroethyl)amino]-~{N}-[2-(dimethylamino)ethyl]-5-nitro-benzamide

SMILES c1cc(cc(c1N(CCCl)CCCl)C(=O)NCCN(C)C)[N+](=O)[O-]

Canonical_SMILES ClCCN(c1ccc(cc1C(=O)NCCN(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)/f/h18H

InChI_3D 1S/C15H23Cl2N4O3/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)(H,23,24)

AuxInfo 1/1/N:8,9,2,1,14,15,10,12,13,11,3,6,4,5,7,23,24,16,18,17,19,21,20,22/E:(1,2)(5,6)(8,9)(16,17)(23,24)/F:m/E:m/CRV:21.5/rA:46nCCCCCCCCCCCCCCCNNNN+O-OOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s10;;;s12;s13;s7s10;s5s12s13;s8s9s11;s6;s19;d7;d19;s14;s15;s1;s2;s3;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;5.194,-2.0088,0;6.0622,-.51,0;3.4648,-.0063,0;4.3301,-.5075,0;.866,-2.25,0;-.866,-2.25,0;1.7321,-2.75,0;-1.7321,-2.75,0;2.5995,.495,0;0,-1.75,0;5.1954,-1.0088,0;0,3.0104,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;2.5981,-3.25,0;-2.5981,-3.25,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.694,-2.0081,0;5.694,-2.0095,0;5.1933,-2.5088,0;6.3116,-.9434,0;5.8128,-.0767,0;6.4956,-.2607,0;3.2142,-.4389,0;3.7155,.4264,0;4.0795,-.9402,0;4.5808,-.0749,0;.616,-2.683,0;1.116,-1.817,0;-1.116,-1.817,0;-.616,-2.683,0;1.4821,-3.183,0;1.9821,-2.317,0;-1.9821,-2.317,0;-1.4821,-3.183,0;2.6003,.995,0;

Duplicates CHEMBL110985_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110985_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110985_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110985_p0_t0.sdf

Formula	C₁₅H₂₂Cl₂N₄O₃
MW	377.27
InChIKey	ZWHTURPSDFBIMT-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	2.9757
PSA	85.24
MR	97.4097
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.14963
PM7_Total_Energy_ev	-4300.99414
PM7_Electronic_Energy_ev	-33378.58257
PM7_Dipole_Debye	6.47564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-1.4
PM7_COSMO_Area_square_ang	376.82
PM7_COSMO_Volue_cubic_ang	441.53
PM7_Electron_Affinity_ev	1.4
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-5.261
PM7_Electronigativity_ev	5.261
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	3.5843202538202537
OPENEYE_Name	2-[bis(2-chloroethyl)amino]-~{N}-[2-(dimethylamino)ethyl]-5-nitro-benzamide
SMILES	c1cc(cc(c1N(CCCl)CCCl)C(=O)NCCN(C)C)[N+](=O)[O-]
Canonical_SMILES	ClCCN(c1ccc(cc1C(=O)NCCN(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)/f/h18H
InChI_3D	1S/C15H23Cl2N4O3/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)(H,23,24)
AuxInfo	1/1/N:8,9,2,1,14,15,10,12,13,11,3,6,4,5,7,23,24,16,18,17,19,21,20,22/E:(1,2)(5,6)(8,9)(16,17)(23,24)/F:m/E:m/CRV:21.5/rA:46nCCCCCCCCCCCCCCCNNNN+O-OOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s10;;;s12;s13;s7s10;s5s12s13;s8s9s11;s6;s19;d7;d19;s14;s15;s1;s2;s3;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;5.194,-2.0088,0;6.0622,-.51,0;3.4648,-.0063,0;4.3301,-.5075,0;.866,-2.25,0;-.866,-2.25,0;1.7321,-2.75,0;-1.7321,-2.75,0;2.5995,.495,0;0,-1.75,0;5.1954,-1.0088,0;0,3.0104,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;2.5981,-3.25,0;-2.5981,-3.25,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.694,-2.0081,0;5.694,-2.0095,0;5.1933,-2.5088,0;6.3116,-.9434,0;5.8128,-.0767,0;6.4956,-.2607,0;3.2142,-.4389,0;3.7155,.4264,0;4.0795,-.9402,0;4.5808,-.0749,0;.616,-2.683,0;1.116,-1.817,0;-1.116,-1.817,0;-.616,-2.683,0;1.4821,-3.183,0;1.9821,-2.317,0;-1.9821,-2.317,0;-1.4821,-3.183,0;2.6003,.995,0;
Duplicates	CHEMBL110985_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110985_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110985_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110985_p0_t0.sdf