CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34880 (11319)

Formula C₁₂H₁₁N₃O₄

MW 261.24

InChIKey SCDBMLHUXJBJSS-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.2652

PSA 107.51

MR 72.4032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.66256

PM7_Total_Energy_ev -3358.11124

PM7_Electronic_Energy_ev -21521.77738

PM7_Dipole_Debye 4.41849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev -1.547

PM7_COSMO_Area_square_ang 257.52

PM7_COSMO_Volue_cubic_ang 279.81

PM7_Electron_Affinity_ev 1.547

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -5.621

PM7_Electronigativity_ev 5.621

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 3.87771735395189

OPENEYE_Name (3~{E})-3-hydroxyimino-5-nitro-6,7,8,9-tetrahydro-1~{H}-benzo[g]indol-2-one

SMILES c1c2c(c3c(c1N(=O)=O)CCCC3)NC(=O)C2=NO

Canonical_SMILES O/N=C1/C(=O)Nc2c1cc(N(=O)=O)c1c2CCCC1

InChI 1/C12H11N3O4/c16-12-11(14-17)8-5-9(15(18)19)6-3-1-2-4-7(6)10(8)13-12/h5,17H,1-4H2,(H,13,14,16)/f/h13H

InChI_3D 1S/C12H11N3O4/c16-12-11(14-17)8-5-9(15(18)19)6-3-1-2-4-7(6)10(8)13-12/h5,17H,1-4H2,(H,13,14,16)

AuxInfo 1/1/N:12,11,10,9,1,4,3,2,6,5,7,8,14,13,15,16,19,17,18/E:(18,19)/F:m/E:m/CRV:15.5/rA:30nCCCCCCCCCCCCNNNOOOOHHHHHHHHHHH/rB:d1;;s3;s2d3;s1d4;s2;s7;s3;s4;s9;s10s11;w7;s5s8;s6;d8;d15;d15;s13;s1;s9;s9;s10;s10;s11;s11;s12;s12;s14;s19;/rC:3.4748,.0022,0;3.4726,1.0054,0;1.7358,1.0056,0;1.7371,0,0;2.6012,1.5124,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;.8679,1.5134,0;.8679,-.4978,0;0,1.0056,0;;5.2015,1.4663,0;2.814,2.4976,0;2.6037,-1.4989,0;4.3198,3.4643,0;3.4696,-1.999,0;1.7376,-1.9988,0;5.873,2.2073,0;3.9079,-.2477,0;.5458,1.8958,0;1.19,1.8958,0;1.1888,-.8813,0;.5468,-.8811,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0864,0;2.4806,2.8702,0;6.3618,2.1017,0;

Duplicates ChEBI34880

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34880.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34880.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34880.sdf

Formula	C₁₂H₁₁N₃O₄
MW	261.24
InChIKey	SCDBMLHUXJBJSS-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.2652
PSA	107.51
MR	72.4032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.66256
PM7_Total_Energy_ev	-3358.11124
PM7_Electronic_Energy_ev	-21521.77738
PM7_Dipole_Debye	4.41849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	-1.547
PM7_COSMO_Area_square_ang	257.52
PM7_COSMO_Volue_cubic_ang	279.81
PM7_Electron_Affinity_ev	1.547
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-5.621
PM7_Electronigativity_ev	5.621
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	3.87771735395189
OPENEYE_Name	(3~{E})-3-hydroxyimino-5-nitro-6,7,8,9-tetrahydro-1~{H}-benzo[g]indol-2-one
SMILES	c1c2c(c3c(c1N(=O)=O)CCCC3)NC(=O)C2=NO
Canonical_SMILES	O/N=C1/C(=O)Nc2c1cc(N(=O)=O)c1c2CCCC1
InChI	1/C12H11N3O4/c16-12-11(14-17)8-5-9(15(18)19)6-3-1-2-4-7(6)10(8)13-12/h5,17H,1-4H2,(H,13,14,16)/f/h13H
InChI_3D	1S/C12H11N3O4/c16-12-11(14-17)8-5-9(15(18)19)6-3-1-2-4-7(6)10(8)13-12/h5,17H,1-4H2,(H,13,14,16)
AuxInfo	1/1/N:12,11,10,9,1,4,3,2,6,5,7,8,14,13,15,16,19,17,18/E:(18,19)/F:m/E:m/CRV:15.5/rA:30nCCCCCCCCCCCCNNNOOOOHHHHHHHHHHH/rB:d1;;s3;s2d3;s1d4;s2;s7;s3;s4;s9;s10s11;w7;s5s8;s6;d8;d15;d15;s13;s1;s9;s9;s10;s10;s11;s11;s12;s12;s14;s19;/rC:3.4748,.0022,0;3.4726,1.0054,0;1.7358,1.0056,0;1.7371,0,0;2.6012,1.5124,0;2.6038,-.4989,0;4.224,1.6775,0;3.817,2.5999,0;.8679,1.5134,0;.8679,-.4978,0;0,1.0056,0;;5.2015,1.4663,0;2.814,2.4976,0;2.6037,-1.4989,0;4.3198,3.4643,0;3.4696,-1.999,0;1.7376,-1.9988,0;5.873,2.2073,0;3.9079,-.2477,0;.5458,1.8958,0;1.19,1.8958,0;1.1888,-.8813,0;.5468,-.8811,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0864,0;2.4806,2.8702,0;6.3618,2.1017,0;
Duplicates	ChEBI34880
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34880.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34880.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34880.sdf