CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195562_t0 (2538292)

Formula C₁₉H₁₈N₆O₅

MW 410.39

InChIKey PLYHUUVBPZKYNX-BUIOFERENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.19

logP 1.4771

PSA 151.49

MR 103.622

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.68569

PM7_Total_Energy_ev -5166.36997

PM7_Electronic_Energy_ev -38239.87433

PM7_Dipole_Debye 4.78784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -1.679

PM7_COSMO_Area_square_ang 423.87

PM7_COSMO_Volue_cubic_ang 457.57

PM7_Electron_Affinity_ev 1.679

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -5.4475

PM7_Electronigativity_ev 5.4475

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 3.9372769337932865

OPENEYE_Name 4-hydroxy-~{N}-[2-[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenoxy]ethyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide

SMILES c1cc(ccc1C=CC(=O)NO)OCCNC(=O)c2cnc(nc2O)n3cccn3

Canonical_SMILES ONC(=O)/C=C/c1ccc(cc1)OCCNC(=O)c1cnc(nc1O)n1cccn1

InChI 1/C19H18N6O5/c26-16(24-29)7-4-13-2-5-14(6-3-13)30-11-9-20-17(27)15-12-21-19(23-18(15)28)25-10-1-8-22-25/h1-8,10,12,29H,9,11H2,(H,20,27)(H,24,26)(H,21,23,28)/f/h20,24,28H

InChI_3D 1S/C19H18N6O5/c26-16(24-29)7-4-13-2-5-14(6-3-13)30-11-9-20-17(27)15-12-21-19(23-18(15)28)25-10-1-8-22-25/h1-8,10,12,29H,9,11H2,(H,20,27)(H,24,26)(H,21,23,28)/b7-4+

AuxInfo 1/1/N:5,1,2,14,3,4,15,6,18,8,19,7,9,11,10,17,16,12,13,24,20,21,22,25,23,27,26,28,29,30/E:(2,3)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d5;s1d2;d7;s3d4;s10;;s9;w14;s10;s15;;s18;s7d13;d6;d12s13;s8s13s21;s16s18;s17;d16;d17;s12;s25;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s19;s19;s24;s25;s28;s29;/rC:-5.2052,-.9995,0;-6.0706,-2.5032,0;-4.334,-1.5009,0;-5.1994,-3.0046,0;3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;2.7108,2.4983,0;-6.0691,-1.5032,0;;-4.3267,-2.506,0;.8674,-.4976,0;1.7348,1.0051,0;-6.9358,-1.0044,0;-7.8012,-1.5056,0;-.8653,-.5012,0;-8.6679,-1.0068,0;-1.7293,-2.0024,0;-2.5946,-2.5036,0;.8674,1.5126,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;-.864,-1.5012,0;-9.5332,-1.508,0;-1.732,-.0024,0;-8.6693,-.0068,0;.8674,-1.4976,0;-10.3999,-1.0092,0;-3.46,-3.0048,0;-5.2066,-.4995,0;-6.5037,-2.7532,0;-3.9021,-1.249,0;-5.2002,-3.5046,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;2.3402,2.8338,0;-6.9365,-.5044,0;-7.8005,-2.0056,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-2.344,-2.9363,0;-2.8452,-2.0709,0;-.4306,-1.7506,0;-9.5325,-2.008,0;1.3004,-1.7476,0;-10.8326,-1.2598,0;

Duplicates CHEMBL5195562_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195562_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195562_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195562_t0.sdf

Formula	C₁₉H₁₈N₆O₅
MW	410.39
InChIKey	PLYHUUVBPZKYNX-BUIOFERENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.19
logP	1.4771
PSA	151.49
MR	103.622
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.68569
PM7_Total_Energy_ev	-5166.36997
PM7_Electronic_Energy_ev	-38239.87433
PM7_Dipole_Debye	4.78784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-1.679
PM7_COSMO_Area_square_ang	423.87
PM7_COSMO_Volue_cubic_ang	457.57
PM7_Electron_Affinity_ev	1.679
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-5.4475
PM7_Electronigativity_ev	5.4475
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	3.9372769337932865
OPENEYE_Name	4-hydroxy-~{N}-[2-[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenoxy]ethyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide
SMILES	c1cc(ccc1C=CC(=O)NO)OCCNC(=O)c2cnc(nc2O)n3cccn3
Canonical_SMILES	ONC(=O)/C=C/c1ccc(cc1)OCCNC(=O)c1cnc(nc1O)n1cccn1
InChI	1/C19H18N6O5/c26-16(24-29)7-4-13-2-5-14(6-3-13)30-11-9-20-17(27)15-12-21-19(23-18(15)28)25-10-1-8-22-25/h1-8,10,12,29H,9,11H2,(H,20,27)(H,24,26)(H,21,23,28)/f/h20,24,28H
InChI_3D	1S/C19H18N6O5/c26-16(24-29)7-4-13-2-5-14(6-3-13)30-11-9-20-17(27)15-12-21-19(23-18(15)28)25-10-1-8-22-25/h1-8,10,12,29H,9,11H2,(H,20,27)(H,24,26)(H,21,23,28)/b7-4+
AuxInfo	1/1/N:5,1,2,14,3,4,15,6,18,8,19,7,9,11,10,17,16,12,13,24,20,21,22,25,23,27,26,28,29,30/E:(2,3)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d5;s1d2;d7;s3d4;s10;;s9;w14;s10;s15;;s18;s7d13;d6;d12s13;s8s13s21;s16s18;s17;d16;d17;s12;s25;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s19;s19;s24;s25;s28;s29;/rC:-5.2052,-.9995,0;-6.0706,-2.5032,0;-4.334,-1.5009,0;-5.1994,-3.0046,0;3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;2.7108,2.4983,0;-6.0691,-1.5032,0;;-4.3267,-2.506,0;.8674,-.4976,0;1.7348,1.0051,0;-6.9358,-1.0044,0;-7.8012,-1.5056,0;-.8653,-.5012,0;-8.6679,-1.0068,0;-1.7293,-2.0024,0;-2.5946,-2.5036,0;.8674,1.5126,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;-.864,-1.5012,0;-9.5332,-1.508,0;-1.732,-.0024,0;-8.6693,-.0068,0;.8674,-1.4976,0;-10.3999,-1.0092,0;-3.46,-3.0048,0;-5.2066,-.4995,0;-6.5037,-2.7532,0;-3.9021,-1.249,0;-5.2002,-3.5046,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;2.3402,2.8338,0;-6.9365,-.5044,0;-7.8005,-2.0056,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-2.344,-2.9363,0;-2.8452,-2.0709,0;-.4306,-1.7506,0;-9.5325,-2.008,0;1.3004,-1.7476,0;-10.8326,-1.2598,0;
Duplicates	CHEMBL5195562_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195562_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195562_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195562_t0.sdf