CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13325_t0 (11061)

Formula C₁₂H₈N₄O₆S

MW 336.28

InChIKey IDUMOVRJNBNOTR-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 3.8066

PSA 182.16

MR 82.1682

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.56273

PM7_Total_Energy_ev -4266.0796

PM7_Electronic_Energy_ev -24901.69647

PM7_Dipole_Debye 8.73978

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev -2.436

PM7_COSMO_Area_square_ang 337.48

PM7_COSMO_Volue_cubic_ang 347.27

PM7_Electron_Affinity_ev 2.436

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 7.122

PM7_Global_Hardness_ev 3.561

PM7_Global_Softness_ev 0.2808199943836001

PM7_Chemical_Potential_ev -5.997

PM7_Electronigativity_ev 5.997

PM7_Back_Donation_Energy_ev -0.89025

PM7_Electrophilicity_ev 5.049706402695872

OPENEYE_Name 5-nitro-~{N}-[(~{E})-[(~{E})-3-(5-nitro-2-furyl)prop-2-enylidene]amino]thiophene-2-carboxamide

SMILES c1cc(oc1C=CC=NNC(=O)c2ccc(s2)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O=C(c1ccc(s1)[N](=O)O)N/N=C/C=C/c1ccc(o1)[N](=O)O

InChI 1/C12H8N4O6S/c17-12(9-4-6-11(23-9)16(20)21)14-13-7-1-2-8-3-5-10(22-8)15(18)19/h1-7H,(H,14,17)/f/h14H

InChI_3D 1S/C12H10N4O6S/c17-12(9-4-6-11(23-9)16(20)21)14-13-7-1-2-8-3-5-10(22-8)15(18)19/h1-7H,(H,14,17)(H,18,19)(H,20,21)/b2-1+,13-7+

AuxInfo 1/1/N:10,9,1,2,3,4,11,5,6,7,8,12,13,14,15,16,19,17,20,18,21,22,23/E:(18,19)(20,21)/F:m/E:m/CRV:15.5,16.5/rA:31nCCCCCCCCCCCCNNN+N+O-O-OOOOSHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s5;w9;s10;s6;w11;s12s13;s7;s8;s15;s16;d12;d15;d16;s5s7;s6s8;s1;s2;s3;s4;s9;s10;s11;s14;/rC:;-6.6463,1.1298,0;1.0015,0,0;-7.6478,1.1298,0;-.3065,.9518,0;-6.3398,.178,0;1.3133,.9518,0;-7.9596,.178,0;-1.2577,1.2604,0;-2.0006,.591,0;-2.9517,.8996,0;-5.3887,-.1306,0;-3.6946,.2302,0;-4.6458,.5388,0;2.2648,1.2595,0;-8.9111,-.1297,0;2.4741,2.2373,0;-9.1204,-1.1075,0;-5.1803,-1.1087,0;3.007,.5893,0;-9.6533,.5405,0;.5008,1.5426,0;-7.1471,-.4128,0;-.2944,-.4041,0;-6.3519,1.5339,0;1.2949,-.4049,0;-7.9412,1.5347,0;-1.3618,1.7495,0;-1.8964,.102,0;-3.0559,1.3886,0;-4.7499,1.0278,0;

Duplicates DB13325_t0;DB13325_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13325_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13325_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13325_t0.sdf

Formula	C₁₂H₈N₄O₆S
MW	336.28
InChIKey	IDUMOVRJNBNOTR-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	3.8066
PSA	182.16
MR	82.1682
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.56273
PM7_Total_Energy_ev	-4266.0796
PM7_Electronic_Energy_ev	-24901.69647
PM7_Dipole_Debye	8.73978
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	-2.436
PM7_COSMO_Area_square_ang	337.48
PM7_COSMO_Volue_cubic_ang	347.27
PM7_Electron_Affinity_ev	2.436
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	7.122
PM7_Global_Hardness_ev	3.561
PM7_Global_Softness_ev	0.2808199943836001
PM7_Chemical_Potential_ev	-5.997
PM7_Electronigativity_ev	5.997
PM7_Back_Donation_Energy_ev	-0.89025
PM7_Electrophilicity_ev	5.049706402695872
OPENEYE_Name	5-nitro-~{N}-[(~{E})-[(~{E})-3-(5-nitro-2-furyl)prop-2-enylidene]amino]thiophene-2-carboxamide
SMILES	c1cc(oc1C=CC=NNC(=O)c2ccc(s2)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O=C(c1ccc(s1)[N](=O)O)N/N=C/C=C/c1ccc(o1)[N](=O)O
InChI	1/C12H8N4O6S/c17-12(9-4-6-11(23-9)16(20)21)14-13-7-1-2-8-3-5-10(22-8)15(18)19/h1-7H,(H,14,17)/f/h14H
InChI_3D	1S/C12H10N4O6S/c17-12(9-4-6-11(23-9)16(20)21)14-13-7-1-2-8-3-5-10(22-8)15(18)19/h1-7H,(H,14,17)(H,18,19)(H,20,21)/b2-1+,13-7+
AuxInfo	1/1/N:10,9,1,2,3,4,11,5,6,7,8,12,13,14,15,16,19,17,20,18,21,22,23/E:(18,19)(20,21)/F:m/E:m/CRV:15.5,16.5/rA:31nCCCCCCCCCCCCNNN+N+O-O-OOOOSHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s5;w9;s10;s6;w11;s12s13;s7;s8;s15;s16;d12;d15;d16;s5s7;s6s8;s1;s2;s3;s4;s9;s10;s11;s14;/rC:;-6.6463,1.1298,0;1.0015,0,0;-7.6478,1.1298,0;-.3065,.9518,0;-6.3398,.178,0;1.3133,.9518,0;-7.9596,.178,0;-1.2577,1.2604,0;-2.0006,.591,0;-2.9517,.8996,0;-5.3887,-.1306,0;-3.6946,.2302,0;-4.6458,.5388,0;2.2648,1.2595,0;-8.9111,-.1297,0;2.4741,2.2373,0;-9.1204,-1.1075,0;-5.1803,-1.1087,0;3.007,.5893,0;-9.6533,.5405,0;.5008,1.5426,0;-7.1471,-.4128,0;-.2944,-.4041,0;-6.3519,1.5339,0;1.2949,-.4049,0;-7.9412,1.5347,0;-1.3618,1.7495,0;-1.8964,.102,0;-3.0559,1.3886,0;-4.7499,1.0278,0;
Duplicates	DB13325_t0;DB13325_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13325_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13325_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13325_t0.sdf