CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13877_t0 (11682)

Formula C₇H₅IN₂O₃

MW 292.03

InChIKey MDOJTZQKHMAPBK-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 2.4132

PSA 92.75

MR 54.4954

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.15433

PM7_Total_Energy_ev -2405.76597

PM7_Electronic_Energy_ev -11772.00696

PM7_Dipole_Debye 7.38556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -1.6

PM7_COSMO_Area_square_ang 212.59

PM7_COSMO_Volue_cubic_ang 222.18

PM7_Electron_Affinity_ev 1.6

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -5.494

PM7_Electronigativity_ev 5.494

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 3.8757108371854136

OPENEYE_Name 4-iodo-3-nitro-benzamide

SMILES c1cc(c(cc1C(=O)N)[N+](=O)[O-])I

Canonical_SMILES NC(=O)c1ccc(c(c1)[N](=O)O)I

InChI 1/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)/f/h9H2

InChI_3D 1S/C7H6IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)(H,12,13)

AuxInfo 1/1/N:1,2,3,4,6,5,7,13,8,9,11,10,12/E:(12,13)/F:m/E:m/CRV:10.5/rA:18nCCCCCCCNN+O-OOIHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s7;s5;s9;d7;d9;s6;s1;s2;s3;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;1.735,2.0001,0;1.7379,3.0001,0;-.866,-1.5,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.299,-1.25,0;.866,-2,0;

Duplicates DB13877_t0;DB13877_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13877_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13877_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13877_t0.sdf

Formula	C₇H₅IN₂O₃
MW	292.03
InChIKey	MDOJTZQKHMAPBK-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	2.4132
PSA	92.75
MR	54.4954
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.15433
PM7_Total_Energy_ev	-2405.76597
PM7_Electronic_Energy_ev	-11772.00696
PM7_Dipole_Debye	7.38556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-1.6
PM7_COSMO_Area_square_ang	212.59
PM7_COSMO_Volue_cubic_ang	222.18
PM7_Electron_Affinity_ev	1.6
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-5.494
PM7_Electronigativity_ev	5.494
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	3.8757108371854136
OPENEYE_Name	4-iodo-3-nitro-benzamide
SMILES	c1cc(c(cc1C(=O)N)[N+](=O)[O-])I
Canonical_SMILES	NC(=O)c1ccc(c(c1)[N](=O)O)I
InChI	1/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)/f/h9H2
InChI_3D	1S/C7H6IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)(H,12,13)
AuxInfo	1/1/N:1,2,3,4,6,5,7,13,8,9,11,10,12/E:(12,13)/F:m/E:m/CRV:10.5/rA:18nCCCCCCCNN+O-OOIHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s7;s5;s9;d7;d9;s6;s1;s2;s3;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;1.735,2.0001,0;1.7379,3.0001,0;-.866,-1.5,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.299,-1.25,0;.866,-2,0;
Duplicates	DB13877_t0;DB13877_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13877_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13877_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13877_t0.sdf