CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198134_t0 (2541039)

Formula C₁₂H₁₄N₆O₄

MW 306.28

InChIKey CVDVQKPOBMXVLT-KUCFFOKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP 0.1651

PSA 142.26

MR 72.3254

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.90962

PM7_Total_Energy_ev -3958.54455

PM7_Electronic_Energy_ev -26027.55469

PM7_Dipole_Debye 2.4964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev -1.84

PM7_COSMO_Area_square_ang 317.23

PM7_COSMO_Volue_cubic_ang 338.06

PM7_Electron_Affinity_ev 1.84

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -5.7635

PM7_Electronigativity_ev 5.7635

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 4.23320151013126

OPENEYE_Name 4-hydroxy-~{N}-[4-(hydroxyamino)-4-oxo-butyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide

SMILES c1cnn(c1)c2ncc(c(n2)O)C(=O)NCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCNC(=O)c1cnc(nc1O)n1cccn1

InChI 1/C12H14N6O4/c19-9(17-22)3-1-4-13-10(20)8-7-14-12(16-11(8)21)18-6-2-5-15-18/h2,5-7,22H,1,3-4H2,(H,13,20)(H,17,19)(H,14,16,21)/f/h13,17,21H

InChI_3D 1S/C12H14N6O4/c19-9(17-22)3-1-4-13-10(20)8-7-14-12(16-11(8)21)18-6-2-5-15-18/h2,5-7,22H,1,3-4H2,(H,13,20)(H,17,19)(H,14,16,21)

AuxInfo 1/1/N:11,1,10,12,2,4,3,5,9,8,6,7,17,13,14,15,18,16,20,19,21,22/F:m/rA:36nCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHH/rB:s1;;d1;d3;s5;;s5;;s9;s10;s11;s3d7;d2;d6s7;s4s7s14;s8s12;s9;d8;d9;s6;s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;/rC:3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;2.7108,2.4983,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-4.3253,-3.506,0;-3.46,-3.0048,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,1.5126,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;-.864,-1.5012,0;-4.3239,-4.506,0;-1.732,-.0024,0;-5.192,-3.0072,0;.8674,-1.4976,0;-5.1892,-5.0072,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;2.3402,2.8338,0;-3.7105,-2.5721,0;-3.2094,-3.4375,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-.4306,-1.7506,0;-3.8905,-4.7554,0;1.3004,-1.7476,0;-5.1885,-5.5072,0;

Duplicates CHEMBL5198134_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198134_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198134_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198134_t0.sdf

Formula	C₁₂H₁₄N₆O₄
MW	306.28
InChIKey	CVDVQKPOBMXVLT-KUCFFOKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	0.1651
PSA	142.26
MR	72.3254
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.90962
PM7_Total_Energy_ev	-3958.54455
PM7_Electronic_Energy_ev	-26027.55469
PM7_Dipole_Debye	2.4964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	-1.84
PM7_COSMO_Area_square_ang	317.23
PM7_COSMO_Volue_cubic_ang	338.06
PM7_Electron_Affinity_ev	1.84
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-5.7635
PM7_Electronigativity_ev	5.7635
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	4.23320151013126
OPENEYE_Name	4-hydroxy-~{N}-[4-(hydroxyamino)-4-oxo-butyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide
SMILES	c1cnn(c1)c2ncc(c(n2)O)C(=O)NCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCNC(=O)c1cnc(nc1O)n1cccn1
InChI	1/C12H14N6O4/c19-9(17-22)3-1-4-13-10(20)8-7-14-12(16-11(8)21)18-6-2-5-15-18/h2,5-7,22H,1,3-4H2,(H,13,20)(H,17,19)(H,14,16,21)/f/h13,17,21H
InChI_3D	1S/C12H14N6O4/c19-9(17-22)3-1-4-13-10(20)8-7-14-12(16-11(8)21)18-6-2-5-15-18/h2,5-7,22H,1,3-4H2,(H,13,20)(H,17,19)(H,14,16,21)
AuxInfo	1/1/N:11,1,10,12,2,4,3,5,9,8,6,7,17,13,14,15,18,16,20,19,21,22/F:m/rA:36nCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHH/rB:s1;;d1;d3;s5;;s5;;s9;s10;s11;s3d7;d2;d6s7;s4s7s14;s8s12;s9;d8;d9;s6;s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s17;s18;s21;s22;/rC:3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;2.7108,2.4983,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-4.3253,-3.506,0;-3.46,-3.0048,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,1.5126,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;-.864,-1.5012,0;-4.3239,-4.506,0;-1.732,-.0024,0;-5.192,-3.0072,0;.8674,-1.4976,0;-5.1892,-5.0072,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;2.3402,2.8338,0;-3.7105,-2.5721,0;-3.2094,-3.4375,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-.4306,-1.7506,0;-3.8905,-4.7554,0;1.3004,-1.7476,0;-5.1885,-5.5072,0;
Duplicates	CHEMBL5198134_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198134_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198134_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198134_t0.sdf