CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32183_t0 (10102)

Formula C₁₃H₁₅N₅O₃

MW 289.29

InChIKey XQTARQNQIVVBRX-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 1.2215

PSA 109.86

MR 74.4394

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.73302

PM7_Total_Energy_ev -3614.48209

PM7_Electronic_Energy_ev -23498.87623

PM7_Dipole_Debye 1.42571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.627

PM7_LUMO_Energy_ev -1.29

PM7_COSMO_Area_square_ang 322.98

PM7_COSMO_Volue_cubic_ang 336.35

PM7_Electron_Affinity_ev 1.29

PM7_Ionization_Energy_ev 9.627

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -5.4585

PM7_Electronigativity_ev 5.4585

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 3.573854174163368

OPENEYE_Name butyl 2-oxo-2-[3-(1~{H}-tetrazol-5-yl)anilino]acetate

SMILES c1cc(cc(c1)NC(=O)C(=O)OCCCC)c2nnn[nH]2

Canonical_SMILES CCCCOC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1

InChI 1/C13H15N5O3/c1-2-3-7-21-13(20)12(19)14-10-6-4-5-9(8-10)11-15-17-18-16-11/h4-6,8H,2-3,7H2,1H3,(H,14,19)(H,15,16,17,18)/f/h14-15H

InChI_3D 1S/C13H15N5O3/c1-2-3-7-21-13(20)12(19)14-10-6-4-5-9(8-10)11-15-17-18-16-11/h4-6,8H,2-3,7H2,1H3,(H,14,19)(H,15,16,17,18)

AuxInfo 1/1/N:10,11,12,1,2,3,13,4,5,6,7,8,9,18,14,17,15,16,19,20,21/E:(15,16)(17,18)/F:10,11,12,1,2,3,13,4,5,6,7,8,9,18,17,14,16,15,19,20,21/rA:36nCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;;s10;s11;s12;d7;s14;d15;s7s16;s6s8;d8;d9;s9s13;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;/rC:-2.1108,1.5991,0;-1.161,1.2864,0;-2.8585,.9273,0;-1.6989,-.3633,0;-.9512,.3086,0;-2.6563,-.0573,0;;-4.3509,-.4157,0;-5.0947,-1.0841,0;-9.0208,-3.4476,0;-8.2769,-2.7792,0;-7.5331,-2.1109,0;-6.7893,-1.4425,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-3.4002,-.7257,0;-4.5578,.5626,0;-4.8878,-2.0624,0;-6.0455,-.7741,0;-2.2136,2.0885,0;-.789,1.6206,0;-3.3334,1.0837,0;-1.594,-.8521,0;-8.6866,-3.8195,0;-9.355,-3.0757,0;-9.3927,-3.7818,0;-8.6111,-2.4073,0;-7.9428,-3.1511,0;-7.8673,-1.7389,0;-7.1989,-2.4828,0;-6.4551,-1.8144,0;-7.1235,-1.0706,0;.8065,1.0909,0;-3.2967,-1.2149,0;

Duplicates ChEBI32183_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32183_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32183_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32183_t0.sdf

Formula	C₁₃H₁₅N₅O₃
MW	289.29
InChIKey	XQTARQNQIVVBRX-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	1.2215
PSA	109.86
MR	74.4394
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.73302
PM7_Total_Energy_ev	-3614.48209
PM7_Electronic_Energy_ev	-23498.87623
PM7_Dipole_Debye	1.42571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.627
PM7_LUMO_Energy_ev	-1.29
PM7_COSMO_Area_square_ang	322.98
PM7_COSMO_Volue_cubic_ang	336.35
PM7_Electron_Affinity_ev	1.29
PM7_Ionization_Energy_ev	9.627
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-5.4585
PM7_Electronigativity_ev	5.4585
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	3.573854174163368
OPENEYE_Name	butyl 2-oxo-2-[3-(1~{H}-tetrazol-5-yl)anilino]acetate
SMILES	c1cc(cc(c1)NC(=O)C(=O)OCCCC)c2nnn[nH]2
Canonical_SMILES	CCCCOC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1
InChI	1/C13H15N5O3/c1-2-3-7-21-13(20)12(19)14-10-6-4-5-9(8-10)11-15-17-18-16-11/h4-6,8H,2-3,7H2,1H3,(H,14,19)(H,15,16,17,18)/f/h14-15H
InChI_3D	1S/C13H15N5O3/c1-2-3-7-21-13(20)12(19)14-10-6-4-5-9(8-10)11-15-17-18-16-11/h4-6,8H,2-3,7H2,1H3,(H,14,19)(H,15,16,17,18)
AuxInfo	1/1/N:10,11,12,1,2,3,13,4,5,6,7,8,9,18,14,17,15,16,19,20,21/E:(15,16)(17,18)/F:10,11,12,1,2,3,13,4,5,6,7,8,9,18,17,14,16,15,19,20,21/rA:36nCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;;s10;s11;s12;d7;s14;d15;s7s16;s6s8;d8;d9;s9s13;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s17;s18;/rC:-2.1108,1.5991,0;-1.161,1.2864,0;-2.8585,.9273,0;-1.6989,-.3633,0;-.9512,.3086,0;-2.6563,-.0573,0;;-4.3509,-.4157,0;-5.0947,-1.0841,0;-9.0208,-3.4476,0;-8.2769,-2.7792,0;-7.5331,-2.1109,0;-6.7893,-1.4425,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-3.4002,-.7257,0;-4.5578,.5626,0;-4.8878,-2.0624,0;-6.0455,-.7741,0;-2.2136,2.0885,0;-.789,1.6206,0;-3.3334,1.0837,0;-1.594,-.8521,0;-8.6866,-3.8195,0;-9.355,-3.0757,0;-9.3927,-3.7818,0;-8.6111,-2.4073,0;-7.9428,-3.1511,0;-7.8673,-1.7389,0;-7.1989,-2.4828,0;-6.4551,-1.8144,0;-7.1235,-1.0706,0;.8065,1.0909,0;-3.2967,-1.2149,0;
Duplicates	ChEBI32183_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32183_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32183_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32183_t0.sdf