CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100491_t0 (511)

Formula C₁₀H₉ClN₄O₂

MW 252.66

InChIKey FLOMZNVQFVMELR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 1.6233

PSA 83.27

MR 63.4152

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.91764

PM7_Total_Energy_ev -2948.15698

PM7_Electronic_Energy_ev -17585.15066

PM7_Dipole_Debye 9.45956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 253.81

PM7_COSMO_Volue_cubic_ang 271.42

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -4.921

PM7_Electronigativity_ev 4.921

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 3.1605639519707647

OPENEYE_Name 2-chloro-5-[[(2~{E})-2-(nitromethylene)-1~{H}-imidazol-3-yl]methyl]pyridine

SMILES c1cc(ncc1CN2C=CNC2=C[N+](=O)[O-])Cl

Canonical_SMILES O[N](=O)/C=c/1[nH]ccn1Cc1ccc(nc1)Cl

InChI 1/C10H9ClN4O2/c11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17/h1-5,7,12H,6H2

InChI_3D 1S/C10H10ClN4O2/c11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17/h1-5,7,12H,6H2,(H,16,17)/b10-7+

AuxInfo 1/0/N:1,2,6,7,3,10,9,4,5,8,17,12,11,13,14,15,16/E:(16,17)/CRV:15.5/rA:26nCCCCCCCCCCNNNN+O-OClHHHHHHHHH/rB:d1;;s1d3;s2;;d6;;w8;s4;s3d5;s6s8;s7s8s10;s9;s14;d14;s5;s1;s2;s3;s6;s7;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.6801,-1.7132,0;2.7031,-1.4997,0;3.5171,-.0995,0;3.7292,.8777,0;1.7328,-.0038,0;0,2.0104,0;4.1834,-.8474,0;2.5981,-.505,0;4.6816,1.1826,0;4.8937,2.1599,0;5.4218,.5103,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8815,-2.1708,0;2.3307,-1.8333,0;3.3591,1.2139,0;1.9834,.4289,0;1.4822,-.4364,0;4.6808,-.7972,0;

Duplicates CHEMBL100491_t0;CHEMBL100491_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100491_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100491_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100491_t0.sdf

Formula	C₁₀H₉ClN₄O₂
MW	252.66
InChIKey	FLOMZNVQFVMELR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	1.6233
PSA	83.27
MR	63.4152
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.91764
PM7_Total_Energy_ev	-2948.15698
PM7_Electronic_Energy_ev	-17585.15066
PM7_Dipole_Debye	9.45956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	253.81
PM7_COSMO_Volue_cubic_ang	271.42
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-4.921
PM7_Electronigativity_ev	4.921
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	3.1605639519707647
OPENEYE_Name	2-chloro-5-[[(2~{E})-2-(nitromethylene)-1~{H}-imidazol-3-yl]methyl]pyridine
SMILES	c1cc(ncc1CN2C=CNC2=C[N+](=O)[O-])Cl
Canonical_SMILES	O[N](=O)/C=c/1[nH]ccn1Cc1ccc(nc1)Cl
InChI	1/C10H9ClN4O2/c11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17/h1-5,7,12H,6H2
InChI_3D	1S/C10H10ClN4O2/c11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17/h1-5,7,12H,6H2,(H,16,17)/b10-7+
AuxInfo	1/0/N:1,2,6,7,3,10,9,4,5,8,17,12,11,13,14,15,16/E:(16,17)/CRV:15.5/rA:26nCCCCCCCCCCNNNN+O-OClHHHHHHHHH/rB:d1;;s1d3;s2;;d6;;w8;s4;s3d5;s6s8;s7s8s10;s9;s14;d14;s5;s1;s2;s3;s6;s7;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.6801,-1.7132,0;2.7031,-1.4997,0;3.5171,-.0995,0;3.7292,.8777,0;1.7328,-.0038,0;0,2.0104,0;4.1834,-.8474,0;2.5981,-.505,0;4.6816,1.1826,0;4.8937,2.1599,0;5.4218,.5103,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8815,-2.1708,0;2.3307,-1.8333,0;3.3591,1.2139,0;1.9834,.4289,0;1.4822,-.4364,0;4.6808,-.7972,0;
Duplicates	CHEMBL100491_t0;CHEMBL100491_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100491_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100491_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100491_t0.sdf