CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183356_t0 (98168)

Formula C₉H₇N₅O₃

MW 233.19

InChIKey HDRXSSZOGQDSNM-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1

logP 1.0578

PSA 109.47

MR 57.2157

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.94342

PM7_Total_Energy_ev -3011.0883

PM7_Electronic_Energy_ev -16751.576

PM7_Dipole_Debye 4.06459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.215

PM7_LUMO_Energy_ev -2.239

PM7_COSMO_Area_square_ang 242.33

PM7_COSMO_Volue_cubic_ang 250.28

PM7_Electron_Affinity_ev 2.239

PM7_Ionization_Energy_ev 11.215

PM7_Energy_Gap_ev 8.976

PM7_Global_Hardness_ev 4.488

PM7_Global_Softness_ev 0.22281639928698752

PM7_Chemical_Potential_ev -6.727

PM7_Electronigativity_ev 6.727

PM7_Back_Donation_Energy_ev -1.122

PM7_Electrophilicity_ev 5.041502785204991

OPENEYE_Name 4-nitro-~{N}-(1,2,4-triazol-4-yl)benzamide

SMILES c1cc(ccc1C(=O)Nn2cnnc2)[N+](=O)[O-]

Canonical_SMILES O=C(c1ccc(cc1)[N](=O)O)Nn1cnnc1

InChI 1/C9H7N5O3/c15-9(12-13-5-10-11-6-13)7-1-3-8(4-2-7)14(16)17/h1-6H,(H,12,15)/f/h12H

InChI_3D 1S/C9H8N5O3/c15-9(12-13-5-10-11-6-13)7-1-3-8(4-2-7)14(16)17/h1-6H,(H,12,15)(H,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,16,15,17/E:(1,2)(3,4)(5,6)(10,11)(16,17)/F:m/E:m/CRV:14.5/rA:24nCCCCCCCCCNNNNN+O-OOHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;s7;d5;d6s10;s5s6;s9s12;s8;s14;d9;d14;s1;s2;s3;s4;s5;s6;s13;/rC:-1.3655,-3.4435,0;-2.7678,-2.4218,0;-1.9574,-4.2559,0;-3.3597,-3.2343,0;;-1.308,.9518,0;-1.7737,-2.5306,0;-2.9575,-4.1555,0;-1.1848,-1.7223,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-1.5903,-.8082,0;-3.5463,-4.9637,0;-3.1408,-5.8778,0;-.1904,-1.8282,0;-4.5407,-4.8579,0;-.8682,-3.4957,0;-2.9699,-1.9645,0;-1.7532,-4.7124,0;-3.8567,-3.1799,0;.2934,-.4049,0;-1.7836,1.1061,0;-2.0875,-.7553,0;

Duplicates ChEBI183356_t0;ChEBI183356_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183356_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183356_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183356_t0.sdf

Formula	C₉H₇N₅O₃
MW	233.19
InChIKey	HDRXSSZOGQDSNM-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1
logP	1.0578
PSA	109.47
MR	57.2157
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.94342
PM7_Total_Energy_ev	-3011.0883
PM7_Electronic_Energy_ev	-16751.576
PM7_Dipole_Debye	4.06459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.215
PM7_LUMO_Energy_ev	-2.239
PM7_COSMO_Area_square_ang	242.33
PM7_COSMO_Volue_cubic_ang	250.28
PM7_Electron_Affinity_ev	2.239
PM7_Ionization_Energy_ev	11.215
PM7_Energy_Gap_ev	8.976
PM7_Global_Hardness_ev	4.488
PM7_Global_Softness_ev	0.22281639928698752
PM7_Chemical_Potential_ev	-6.727
PM7_Electronigativity_ev	6.727
PM7_Back_Donation_Energy_ev	-1.122
PM7_Electrophilicity_ev	5.041502785204991
OPENEYE_Name	4-nitro-~{N}-(1,2,4-triazol-4-yl)benzamide
SMILES	c1cc(ccc1C(=O)Nn2cnnc2)[N+](=O)[O-]
Canonical_SMILES	O=C(c1ccc(cc1)[N](=O)O)Nn1cnnc1
InChI	1/C9H7N5O3/c15-9(12-13-5-10-11-6-13)7-1-3-8(4-2-7)14(16)17/h1-6H,(H,12,15)/f/h12H
InChI_3D	1S/C9H8N5O3/c15-9(12-13-5-10-11-6-13)7-1-3-8(4-2-7)14(16)17/h1-6H,(H,12,15)(H,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,16,15,17/E:(1,2)(3,4)(5,6)(10,11)(16,17)/F:m/E:m/CRV:14.5/rA:24nCCCCCCCCCNNNNN+O-OOHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;s7;d5;d6s10;s5s6;s9s12;s8;s14;d9;d14;s1;s2;s3;s4;s5;s6;s13;/rC:-1.3655,-3.4435,0;-2.7678,-2.4218,0;-1.9574,-4.2559,0;-3.3597,-3.2343,0;;-1.308,.9518,0;-1.7737,-2.5306,0;-2.9575,-4.1555,0;-1.1848,-1.7223,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-1.5903,-.8082,0;-3.5463,-4.9637,0;-3.1408,-5.8778,0;-.1904,-1.8282,0;-4.5407,-4.8579,0;-.8682,-3.4957,0;-2.9699,-1.9645,0;-1.7532,-4.7124,0;-3.8567,-3.1799,0;.2934,-.4049,0;-1.7836,1.1061,0;-2.0875,-.7553,0;
Duplicates	ChEBI183356_t0;ChEBI183356_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183356_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183356_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183356_t0.sdf