CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13603_t0 (11371)

Formula C₁₀H₆Cl₂N₂O₂

MW 257.08

InChIKey QJBZDBLBQWFTPZ-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 2.14

logP 4.3113

PSA 65.45

MR 63.4902

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.42721

PM7_Total_Energy_ev -2802.42063

PM7_Electronic_Energy_ev -16123.64634

PM7_Dipole_Debye 5.47102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 238.09

PM7_COSMO_Volue_cubic_ang 263.61

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -5.3045

PM7_Electronigativity_ev 5.3045

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 3.2691669861740444

OPENEYE_Name 3-chloro-4-(3-chloro-2-nitro-phenyl)-1~{H}-pyrrole

SMILES c1cc(c(c(c1)Cl)[N+](=O)[O-])c2c[nH]cc2Cl

Canonical_SMILES Clc1c[nH]cc1c1cccc(c1[N](=O)O)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,10,8,15,16,11,12,13,14/E:(15,16)/CRV:14.5/rA:22nCCCCCCCCCCNN+O-OClClHHHHHH/rB:d1;s1;;;s2;d4s6;d6;d3s8;d5s7;s4s5;s8;s12;d12;s9;s10;s1;s2;s3;s4;s5;s11;/rC:-1.2116,-3.1399,0;-.6263,-2.3291,0;-2.2113,-3.035,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;;-2.0302,-1.3095,0;-2.6257,-2.1193,0;1.0015,0,0;.5008,1.5426,0;-2.4344,-.3948,0;-3.4286,-.2875,0;-1.8443,.4126,0;-3.6202,-2.0149,0;1.5883,-.8097,0;-1.0075,-3.5964,0;-.129,-2.3813,0;-2.5039,-3.4404,0;-.7821,1.1061,0;1.789,1.1056,0;.5,2.0426,0;

Duplicates DB13603_t0;DB13603_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13603_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13603_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13603_t0.sdf

Formula	C₁₀H₆Cl₂N₂O₂
MW	257.08
InChIKey	QJBZDBLBQWFTPZ-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	2.14
logP	4.3113
PSA	65.45
MR	63.4902
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.42721
PM7_Total_Energy_ev	-2802.42063
PM7_Electronic_Energy_ev	-16123.64634
PM7_Dipole_Debye	5.47102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	238.09
PM7_COSMO_Volue_cubic_ang	263.61
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-5.3045
PM7_Electronigativity_ev	5.3045
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	3.2691669861740444
OPENEYE_Name	3-chloro-4-(3-chloro-2-nitro-phenyl)-1~{H}-pyrrole
SMILES	c1cc(c(c(c1)Cl)[N+](=O)[O-])c2c[nH]cc2Cl
Canonical_SMILES	Clc1c[nH]cc1c1cccc(c1[N](=O)O)Cl
InChI	1/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H
InChI_3D	1S/C10H7Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H,(H,15,16)
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,10,8,15,16,11,12,13,14/E:(15,16)/CRV:14.5/rA:22nCCCCCCCCCCNN+O-OClClHHHHHH/rB:d1;s1;;;s2;d4s6;d6;d3s8;d5s7;s4s5;s8;s12;d12;s9;s10;s1;s2;s3;s4;s5;s11;/rC:-1.2116,-3.1399,0;-.6263,-2.3291,0;-2.2113,-3.035,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;;-2.0302,-1.3095,0;-2.6257,-2.1193,0;1.0015,0,0;.5008,1.5426,0;-2.4344,-.3948,0;-3.4286,-.2875,0;-1.8443,.4126,0;-3.6202,-2.0149,0;1.5883,-.8097,0;-1.0075,-3.5964,0;-.129,-2.3813,0;-2.5039,-3.4404,0;-.7821,1.1061,0;1.789,1.1056,0;.5,2.0426,0;
Duplicates	DB13603_t0;DB13603_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13603_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13603_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13603_t0.sdf