CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101543_t0 (1632)

Formula C₁₂H₁₁ClN₂O₃

MW 266.68

InChIKey VCKOZFRVDJJXOS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 3.6769

PSA 63.82

MR 69.8735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.84808

PM7_Total_Energy_ev -3143.86063

PM7_Electronic_Energy_ev -19547.6612

PM7_Dipole_Debye 8.35734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.381

PM7_COSMO_Area_square_ang 270.76

PM7_COSMO_Volue_cubic_ang 296.93

PM7_Electron_Affinity_ev 0.381

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.747

PM7_Global_Hardness_ev 4.3735

PM7_Global_Softness_ev 0.22864982279638732

PM7_Chemical_Potential_ev -4.7545

PM7_Electronigativity_ev 4.7545

PM7_Back_Donation_Energy_ev -1.093375

PM7_Electrophilicity_ev 2.5843455184634734

OPENEYE_Name 3-(2-chloro-4-methoxy-phenyl)-1-methyl-4-nitro-pyrrole

SMILES c1cc(cc(c1c2cn(cc2[N+](=O)[O-])C)Cl)OC

Canonical_SMILES COc1ccc(c(c1)Cl)c1cn(cc1[N](=O)O)C

InChI 1/C12H11ClN2O3/c1-14-6-10(12(7-14)15(16)17)9-4-3-8(18-2)5-11(9)13/h3-7H,1-2H3

InChI_3D 1S/C12H12ClN2O3/c1-14-6-10(12(7-14)15(16)17)9-4-3-8(18-2)5-11(9)13/h3-7H,1-2H3,(H,16,17)

AuxInfo 1/0/N:11,12,2,1,3,4,5,9,6,7,10,8,18,13,14,15,16,17/E:(16,17)/CRV:15.5/rA:29nCCCCCCCCCCCCNN+O-OOClHHHHHHHHHHH/rB:d1;;;;s1;d4s6;d5s7;s2d3;s3d6;;;s4s5s11;s8;s14;d14;s9s12;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;/rC:-.1785,-1.7259,0;-.7673,-2.5342,0;-2.1727,-1.5165,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;;1.0015,0,0;-1.7623,-2.4342,0;-1.588,-.6989,0;.4993,2.5426,0;-3.3425,-3.1435,0;.5008,1.5426,0;2.0284,-1.417,0;3.0231,-1.3137,0;1.6206,-2.3301,0;-2.3476,-3.245,0;-1.9963,.214,0;.3188,-1.778,0;-.5632,-2.9906,0;-2.6702,-1.4665,0;-.7821,1.1061,0;1.789,1.1056,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-3.2917,-2.6461,0;-3.3932,-3.6409,0;-3.8399,-3.0928,0;

Duplicates CHEMBL101543_t0;CHEMBL101543_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101543_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101543_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101543_t0.sdf

Formula	C₁₂H₁₁ClN₂O₃
MW	266.68
InChIKey	VCKOZFRVDJJXOS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	3.6769
PSA	63.82
MR	69.8735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.84808
PM7_Total_Energy_ev	-3143.86063
PM7_Electronic_Energy_ev	-19547.6612
PM7_Dipole_Debye	8.35734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.381
PM7_COSMO_Area_square_ang	270.76
PM7_COSMO_Volue_cubic_ang	296.93
PM7_Electron_Affinity_ev	0.381
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.747
PM7_Global_Hardness_ev	4.3735
PM7_Global_Softness_ev	0.22864982279638732
PM7_Chemical_Potential_ev	-4.7545
PM7_Electronigativity_ev	4.7545
PM7_Back_Donation_Energy_ev	-1.093375
PM7_Electrophilicity_ev	2.5843455184634734
OPENEYE_Name	3-(2-chloro-4-methoxy-phenyl)-1-methyl-4-nitro-pyrrole
SMILES	c1cc(cc(c1c2cn(cc2[N+](=O)[O-])C)Cl)OC
Canonical_SMILES	COc1ccc(c(c1)Cl)c1cn(cc1[N](=O)O)C
InChI	1/C12H11ClN2O3/c1-14-6-10(12(7-14)15(16)17)9-4-3-8(18-2)5-11(9)13/h3-7H,1-2H3
InChI_3D	1S/C12H12ClN2O3/c1-14-6-10(12(7-14)15(16)17)9-4-3-8(18-2)5-11(9)13/h3-7H,1-2H3,(H,16,17)
AuxInfo	1/0/N:11,12,2,1,3,4,5,9,6,7,10,8,18,13,14,15,16,17/E:(16,17)/CRV:15.5/rA:29nCCCCCCCCCCCCNN+O-OOClHHHHHHHHHHH/rB:d1;;;;s1;d4s6;d5s7;s2d3;s3d6;;;s4s5s11;s8;s14;d14;s9s12;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;/rC:-.1785,-1.7259,0;-.7673,-2.5342,0;-2.1727,-1.5165,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;;1.0015,0,0;-1.7623,-2.4342,0;-1.588,-.6989,0;.4993,2.5426,0;-3.3425,-3.1435,0;.5008,1.5426,0;2.0284,-1.417,0;3.0231,-1.3137,0;1.6206,-2.3301,0;-2.3476,-3.245,0;-1.9963,.214,0;.3188,-1.778,0;-.5632,-2.9906,0;-2.6702,-1.4665,0;-.7821,1.1061,0;1.789,1.1056,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-3.2917,-2.6461,0;-3.3932,-3.6409,0;-3.8399,-3.0928,0;
Duplicates	CHEMBL101543_t0;CHEMBL101543_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101543_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101543_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101543_t0.sdf