CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180621_t0 (96424)

Formula C₁₂H₁₂N₆O₄S

MW 336.32

InChIKey VGCOXIZLALVYHV-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP 1.473

PSA 163.87

MR 80.5724

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.33086

PM7_Total_Energy_ev -4106.22991

PM7_Electronic_Energy_ev -26051.41029

PM7_Dipole_Debye 6.73004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev -1.967

PM7_COSMO_Area_square_ang 342.32

PM7_COSMO_Volue_cubic_ang 361.82

PM7_Electron_Affinity_ev 1.967

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 7.381

PM7_Global_Hardness_ev 3.6905

PM7_Global_Softness_ev 0.27096599376778213

PM7_Chemical_Potential_ev -5.6575

PM7_Electronigativity_ev 5.6575

PM7_Back_Donation_Energy_ev -0.922625

PM7_Electrophilicity_ev 4.336445772930497

OPENEYE_Name ~{N}'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-nitro-benzohydrazide

SMILES c1cc(ccc1C(=O)NNC(=O)CSc2nncn2C)[N+](=O)[O-]

Canonical_SMILES O=C(CSc1nncn1C)NNC(=O)c1ccc(cc1)[N](=O)O

InChI 1/C12H12N6O4S/c1-17-7-13-16-12(17)23-6-10(19)14-15-11(20)8-2-4-9(5-3-8)18(21)22/h2-5,7H,6H2,1H3,(H,14,19)(H,15,20)/f/h14-15H

InChI_3D 1S/C12H13N6O4S/c1-17-7-13-16-12(17)23-6-10(19)14-15-11(20)8-2-4-9(5-3-8)18(21)22/h2-5,7H,6H2,1H3,(H,14,19)(H,15,20)(H,21,22)

AuxInfo 1/1/N:11,1,2,3,4,12,5,6,7,10,9,8,13,17,16,14,15,18,21,20,19,22,23/E:(2,3)(4,5)(21,22)/F:m/E:m/CRV:18.5/rA:35nCCCCCCCCCCCCNNNNNN+O-OOOSHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;s6;;;s10;d5;d8s13;s5s8s11;s9;s10s16;s7;s18;d9;d10;d18;s8s12;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s16;s17;/rC:-4.6029,-4.3509,0;-5.7643,-3.0621,0;-5.3496,-5.0238,0;-6.5111,-3.735,0;;-4.814,-3.3734,0;-6.3075,-4.7193,0;-1.308,.9518,0;-4.0712,-2.704,0;-3.7449,-.0784,0;-1.5903,-.8082,0;-3.0021,.591,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-4.2795,-1.7259,0;-3.5366,-1.0565,0;-7.0504,-5.3887,0;-6.8421,-6.3668,0;-3.12,-3.0126,0;-4.6961,.2302,0;-8.0015,-5.0801,0;-2.2592,1.2604,0;-4.1271,-4.5046,0;-5.8678,-2.5729,0;-5.244,-5.5126,0;-6.9862,-3.5793,0;.2934,-.4049,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;-1.9945,-.5138,0;-3.3368,.9624,0;-2.6673,.2196,0;-4.7551,-1.5716,0;-3.061,-1.2108,0;

Duplicates ChEBI180621_t0;ChEBI180621_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180621_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180621_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180621_t0.sdf

Formula	C₁₂H₁₂N₆O₄S
MW	336.32
InChIKey	VGCOXIZLALVYHV-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	1.473
PSA	163.87
MR	80.5724
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.33086
PM7_Total_Energy_ev	-4106.22991
PM7_Electronic_Energy_ev	-26051.41029
PM7_Dipole_Debye	6.73004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	-1.967
PM7_COSMO_Area_square_ang	342.32
PM7_COSMO_Volue_cubic_ang	361.82
PM7_Electron_Affinity_ev	1.967
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	7.381
PM7_Global_Hardness_ev	3.6905
PM7_Global_Softness_ev	0.27096599376778213
PM7_Chemical_Potential_ev	-5.6575
PM7_Electronigativity_ev	5.6575
PM7_Back_Donation_Energy_ev	-0.922625
PM7_Electrophilicity_ev	4.336445772930497
OPENEYE_Name	~{N}'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-nitro-benzohydrazide
SMILES	c1cc(ccc1C(=O)NNC(=O)CSc2nncn2C)[N+](=O)[O-]
Canonical_SMILES	O=C(CSc1nncn1C)NNC(=O)c1ccc(cc1)[N](=O)O
InChI	1/C12H12N6O4S/c1-17-7-13-16-12(17)23-6-10(19)14-15-11(20)8-2-4-9(5-3-8)18(21)22/h2-5,7H,6H2,1H3,(H,14,19)(H,15,20)/f/h14-15H
InChI_3D	1S/C12H13N6O4S/c1-17-7-13-16-12(17)23-6-10(19)14-15-11(20)8-2-4-9(5-3-8)18(21)22/h2-5,7H,6H2,1H3,(H,14,19)(H,15,20)(H,21,22)
AuxInfo	1/1/N:11,1,2,3,4,12,5,6,7,10,9,8,13,17,16,14,15,18,21,20,19,22,23/E:(2,3)(4,5)(21,22)/F:m/E:m/CRV:18.5/rA:35nCCCCCCCCCCCCNNNNNN+O-OOOSHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;s6;;;s10;d5;d8s13;s5s8s11;s9;s10s16;s7;s18;d9;d10;d18;s8s12;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s16;s17;/rC:-4.6029,-4.3509,0;-5.7643,-3.0621,0;-5.3496,-5.0238,0;-6.5111,-3.735,0;;-4.814,-3.3734,0;-6.3075,-4.7193,0;-1.308,.9518,0;-4.0712,-2.704,0;-3.7449,-.0784,0;-1.5903,-.8082,0;-3.0021,.591,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-4.2795,-1.7259,0;-3.5366,-1.0565,0;-7.0504,-5.3887,0;-6.8421,-6.3668,0;-3.12,-3.0126,0;-4.6961,.2302,0;-8.0015,-5.0801,0;-2.2592,1.2604,0;-4.1271,-4.5046,0;-5.8678,-2.5729,0;-5.244,-5.5126,0;-6.9862,-3.5793,0;.2934,-.4049,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;-1.9945,-.5138,0;-3.3368,.9624,0;-2.6673,.2196,0;-4.7551,-1.5716,0;-3.061,-1.2108,0;
Duplicates	ChEBI180621_t0;ChEBI180621_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180621_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180621_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180621_t0.sdf