CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100129_t0 (136)

Formula C₁₀H₆Cl₂N₂O₂

MW 257.08

InChIKey BBORJSJIGHHHFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 4.3113

PSA 65.45

MR 63.4902

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.25311

PM7_Total_Energy_ev -2802.59976

PM7_Electronic_Energy_ev -15985.33728

PM7_Dipole_Debye 8.18324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.802

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 237.47

PM7_COSMO_Volue_cubic_ang 262.25

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 9.802

PM7_Energy_Gap_ev 9.078

PM7_Global_Hardness_ev 4.539

PM7_Global_Softness_ev 0.2203128442388191

PM7_Chemical_Potential_ev -5.263

PM7_Electronigativity_ev 5.263

PM7_Back_Donation_Energy_ev -1.13475

PM7_Electrophilicity_ev 3.0512413527208637

OPENEYE_Name 3-(2,3-dichlorophenyl)-4-nitro-1~{H}-pyrrole

SMILES c1cc(c(c(c1)Cl)Cl)c2c[nH]cc2[N+](=O)[O-]

Canonical_SMILES Clc1c(Cl)cccc1c1c[nH]cc1[N](=O)O

InChI 1/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)12)7-4-13-5-9(7)14(15)16/h1-5,13H

InChI_3D 1S/C10H7Cl2N2O2/c11-8-3-1-2-6(10(8)12)7-4-13-5-9(7)14(15)16/h1-5,13H,(H,15,16)

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,10,15,16,11,12,13,14/E:(15,16)/CRV:14.5/rA:22nCCCCCCCCCCNN+O-OClClHHHHHH/rB:d1;s1;;;s2;d4s6;d5s7;d3;d6s9;s4s5;s8;s12;d12;s9;s10;s1;s2;s3;s4;s5;s11;/rC:-1.209,-3.1404,0;-.6201,-2.3321,0;-2.204,-3.0403,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;;1.0015,0,0;-2.6143,-2.1227,0;-2.0297,-1.3051,0;.5008,1.5426,0;1.5883,-.8097,0;2.583,-.7064,0;1.1805,-1.7228,0;-3.6093,-2.0227,0;-2.4379,-.3922,0;-1.0048,-3.5968,0;-.1229,-2.3842,0;-2.4966,-3.4458,0;-.7821,1.1061,0;1.789,1.1056,0;.5,2.0426,0;

Duplicates CHEMBL100129_t0;CHEMBL100129_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100129_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100129_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100129_t0.sdf

Formula	C₁₀H₆Cl₂N₂O₂
MW	257.08
InChIKey	BBORJSJIGHHHFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	4.3113
PSA	65.45
MR	63.4902
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.25311
PM7_Total_Energy_ev	-2802.59976
PM7_Electronic_Energy_ev	-15985.33728
PM7_Dipole_Debye	8.18324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.802
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	237.47
PM7_COSMO_Volue_cubic_ang	262.25
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	9.802
PM7_Energy_Gap_ev	9.078
PM7_Global_Hardness_ev	4.539
PM7_Global_Softness_ev	0.2203128442388191
PM7_Chemical_Potential_ev	-5.263
PM7_Electronigativity_ev	5.263
PM7_Back_Donation_Energy_ev	-1.13475
PM7_Electrophilicity_ev	3.0512413527208637
OPENEYE_Name	3-(2,3-dichlorophenyl)-4-nitro-1~{H}-pyrrole
SMILES	c1cc(c(c(c1)Cl)Cl)c2c[nH]cc2[N+](=O)[O-]
Canonical_SMILES	Clc1c(Cl)cccc1c1c[nH]cc1[N](=O)O
InChI	1/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)12)7-4-13-5-9(7)14(15)16/h1-5,13H
InChI_3D	1S/C10H7Cl2N2O2/c11-8-3-1-2-6(10(8)12)7-4-13-5-9(7)14(15)16/h1-5,13H,(H,15,16)
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,10,15,16,11,12,13,14/E:(15,16)/CRV:14.5/rA:22nCCCCCCCCCCNN+O-OClClHHHHHH/rB:d1;s1;;;s2;d4s6;d5s7;d3;d6s9;s4s5;s8;s12;d12;s9;s10;s1;s2;s3;s4;s5;s11;/rC:-1.209,-3.1404,0;-.6201,-2.3321,0;-2.204,-3.0403,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;;1.0015,0,0;-2.6143,-2.1227,0;-2.0297,-1.3051,0;.5008,1.5426,0;1.5883,-.8097,0;2.583,-.7064,0;1.1805,-1.7228,0;-3.6093,-2.0227,0;-2.4379,-.3922,0;-1.0048,-3.5968,0;-.1229,-2.3842,0;-2.4966,-3.4458,0;-.7821,1.1061,0;1.789,1.1056,0;.5,2.0426,0;
Duplicates	CHEMBL100129_t0;CHEMBL100129_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100129_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100129_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100129_t0.sdf