CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191139_t0 (104998)

Formula C₁₁H₁₃N₃O₆

MW 283.24

InChIKey AYLCDVYHZOZQKM-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.69

logP 2.9263

PSA 148.65

MR 71.2305

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.4371

PM7_Total_Energy_ev -3851.54064

PM7_Electronic_Energy_ev -24840.30106

PM7_Dipole_Debye 7.90517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.827

PM7_LUMO_Energy_ev -1.667

PM7_COSMO_Area_square_ang 281.91

PM7_COSMO_Volue_cubic_ang 315.28

PM7_Electron_Affinity_ev 1.667

PM7_Ionization_Energy_ev 9.827

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -5.747

PM7_Electronigativity_ev 5.747

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 4.04755012254902

OPENEYE_Name (2~{S})-2-(2,4-dinitroanilino)-3-methyl-butanoic acid

SMILES c1cc(cc(c1NC(C(=O)O)C(C)C)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES CC([C@@H](C(=O)O)Nc1ccc(cc1[N](=O)O)[N](=O)O)C

InChI 1/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C11H15N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t10-/m0/s1

AuxInfo 1/1/N:8,9,2,1,3,11,5,4,6,10,7,12,13,14,17,20,15,18,16,19/E:(1,2)(15,16)(17,18)(19,20)/F:8,9,2,1,3,11,5,4,6,10,7,12,13,14,20,17,15,18,16,19/E:(1,2)(17,18)(19,20)/CRV:13.5,14.5/rA:33cCCCCCCCCCCCNN+N+O-O-OOOOHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s7;s8s9s10;s4s10;s5;s6;s13;s14;d7;d13;d14;s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s11;s12;s20;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.7527,2.7352,0;-3.6122,.5036,0;-2.2451,.1416,0;-3.2502,1.8707,0;-2.7476,1.0061,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;-3.2553,3.6027,0;1.7313,-1.0038,0;.866,3.5104,0;-4.7527,2.7323,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.8634,.9358,0;-3.3609,.0713,0;-4.0444,.2523,0;-2.6773,-.1097,0;-1.8128,.3929,0;-1.9938,-.2907,0;-3.6824,1.6194,0;-2.3153,1.2574,0;-2.3871,2.8732,0;-5.004,3.1645,0;

Duplicates ChEBI191139_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191139_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191139_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191139_t0.sdf

Formula	C₁₁H₁₃N₃O₆
MW	283.24
InChIKey	AYLCDVYHZOZQKM-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.69
logP	2.9263
PSA	148.65
MR	71.2305
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.4371
PM7_Total_Energy_ev	-3851.54064
PM7_Electronic_Energy_ev	-24840.30106
PM7_Dipole_Debye	7.90517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.827
PM7_LUMO_Energy_ev	-1.667
PM7_COSMO_Area_square_ang	281.91
PM7_COSMO_Volue_cubic_ang	315.28
PM7_Electron_Affinity_ev	1.667
PM7_Ionization_Energy_ev	9.827
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-5.747
PM7_Electronigativity_ev	5.747
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	4.04755012254902
OPENEYE_Name	(2~{S})-2-(2,4-dinitroanilino)-3-methyl-butanoic acid
SMILES	c1cc(cc(c1NC(C(=O)O)C(C)C)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	CC([C@@H](C(=O)O)Nc1ccc(cc1[N](=O)O)[N](=O)O)C
InChI	1/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C11H15N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t10-/m0/s1
AuxInfo	1/1/N:8,9,2,1,3,11,5,4,6,10,7,12,13,14,17,20,15,18,16,19/E:(1,2)(15,16)(17,18)(19,20)/F:8,9,2,1,3,11,5,4,6,10,7,12,13,14,20,17,15,18,16,19/E:(1,2)(17,18)(19,20)/CRV:13.5,14.5/rA:33cCCCCCCCCCCCNN+N+O-O-OOOOHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s7;s8s9s10;s4s10;s5;s6;s13;s14;d7;d13;d14;s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s11;s12;s20;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.7527,2.7352,0;-3.6122,.5036,0;-2.2451,.1416,0;-3.2502,1.8707,0;-2.7476,1.0061,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;-3.2553,3.6027,0;1.7313,-1.0038,0;.866,3.5104,0;-4.7527,2.7323,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.8634,.9358,0;-3.3609,.0713,0;-4.0444,.2523,0;-2.6773,-.1097,0;-1.8128,.3929,0;-1.9938,-.2907,0;-3.6824,1.6194,0;-2.3153,1.2574,0;-2.3871,2.8732,0;-5.004,3.1645,0;
Duplicates	ChEBI191139_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191139_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191139_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191139_t0.sdf