CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192789_t1 (2535220)

Formula C₁₉H₁₆N₅O₅

MW 394.37

InChIKey LNYPKBIHDUNXHP-DCWIGLQNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 1.2531

PSA 139.2

MR 102.466

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.95381

PM7_Total_Energy_ev -4957.30442

PM7_Electronic_Energy_ev -40810.75679

PM7_Dipole_Debye 8.82637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.695

PM7_LUMO_Energy_ev 1.162

PM7_COSMO_Area_square_ang 348.49

PM7_COSMO_Volue_cubic_ang 440.29

PM7_Electron_Affinity_ev -1.162

PM7_Ionization_Energy_ev 5.695

PM7_Energy_Gap_ev 6.857

PM7_Global_Hardness_ev 3.4285

PM7_Global_Softness_ev 0.29167274318214964

PM7_Chemical_Potential_ev -2.2665

PM7_Electronigativity_ev 2.2665

PM7_Back_Donation_Energy_ev -0.857125

PM7_Electrophilicity_ev 0.7491646857226192

OPENEYE_Name (~{E})-3-[4-[2-[(6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carbonyl)amino]ethoxy]phenyl]prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)[O-])OCCNC(=O)c2cnc([nH]c2=O)n3cccn3

Canonical_SMILES OC(=O)/C=C/c1ccc(cc1)OCCNC(=O)c1cnc([nH]c1=O)n1cccn1

InChI 1/C19H17N5O5/c25-16(26)7-4-13-2-5-14(6-3-13)29-11-9-20-17(27)15-12-21-19(23-18(15)28)24-10-1-8-22-24/h1-8,10,12H,9,11H2,(H,20,27)(H,25,26)(H,21,23,28)/p-1/fC19H16N5O5/h20,23H/q-1

InChI_3D 1S/C19H17N5O5/c25-16(26)7-4-13-2-5-14(6-3-13)29-11-9-20-17(27)15-12-21-19(23-18(15)28)24-10-1-8-22-24/h1-8,10,12H,9,11H2,(H,20,27)(H,25,26)(H,21,23,28)/b7-4+

AuxInfo 1/1/N:5,1,2,14,3,4,15,6,18,8,19,7,9,11,10,17,16,12,13,24,20,21,22,23,26,28,25,27,29/E:(2,3)(5,6)(25,26)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNOOOO-OHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d5;s1d2;d7;s3d4;s10;;s9;w14;s10;s15;;s18;s7d13;d6;s12s13;s8s13s21;s16s18;d16;d17;d12;s17;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s19;s19;s22;s24;/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;.8674,-.4976,0;2.7108,2.4983,0;-6.0691,-1.5032,0;;-4.3267,-2.506,0;0,1.0051,0;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;1.7348,0,0;3.5192,1.0923,0;.8674,1.5126,0;2.6023,1.5026,0;-.864,-1.5012,0;-1.732,-.0024,0;-8.6693,-.0068,0;-.8675,1.5026,0;-9.5332,-1.508,0;-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;.8674,-.9976,0;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;.8674,2.0126,0;-.4306,-1.7506,0;

Duplicates CHEMBL5192789_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192789_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192789_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192789_t1.sdf

Formula	C₁₉H₁₆N₅O₅
MW	394.37
InChIKey	LNYPKBIHDUNXHP-DCWIGLQNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	1.2531
PSA	139.2
MR	102.466
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.95381
PM7_Total_Energy_ev	-4957.30442
PM7_Electronic_Energy_ev	-40810.75679
PM7_Dipole_Debye	8.82637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.695
PM7_LUMO_Energy_ev	1.162
PM7_COSMO_Area_square_ang	348.49
PM7_COSMO_Volue_cubic_ang	440.29
PM7_Electron_Affinity_ev	-1.162
PM7_Ionization_Energy_ev	5.695
PM7_Energy_Gap_ev	6.857
PM7_Global_Hardness_ev	3.4285
PM7_Global_Softness_ev	0.29167274318214964
PM7_Chemical_Potential_ev	-2.2665
PM7_Electronigativity_ev	2.2665
PM7_Back_Donation_Energy_ev	-0.857125
PM7_Electrophilicity_ev	0.7491646857226192
OPENEYE_Name	(~{E})-3-[4-[2-[(6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carbonyl)amino]ethoxy]phenyl]prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)[O-])OCCNC(=O)c2cnc([nH]c2=O)n3cccn3
Canonical_SMILES	OC(=O)/C=C/c1ccc(cc1)OCCNC(=O)c1cnc([nH]c1=O)n1cccn1
InChI	1/C19H17N5O5/c25-16(26)7-4-13-2-5-14(6-3-13)29-11-9-20-17(27)15-12-21-19(23-18(15)28)24-10-1-8-22-24/h1-8,10,12H,9,11H2,(H,20,27)(H,25,26)(H,21,23,28)/p-1/fC19H16N5O5/h20,23H/q-1
InChI_3D	1S/C19H17N5O5/c25-16(26)7-4-13-2-5-14(6-3-13)29-11-9-20-17(27)15-12-21-19(23-18(15)28)24-10-1-8-22-24/h1-8,10,12H,9,11H2,(H,20,27)(H,25,26)(H,21,23,28)/b7-4+
AuxInfo	1/1/N:5,1,2,14,3,4,15,6,18,8,19,7,9,11,10,17,16,12,13,24,20,21,22,23,26,28,25,27,29/E:(2,3)(5,6)(25,26)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNOOOO-OHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d5;s1d2;d7;s3d4;s10;;s9;w14;s10;s15;;s18;s7d13;d6;s12s13;s8s13s21;s16s18;d16;d17;d12;s17;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s19;s19;s22;s24;/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;.8674,-.4976,0;2.7108,2.4983,0;-6.0691,-1.5032,0;;-4.3267,-2.506,0;0,1.0051,0;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;1.7348,0,0;3.5192,1.0923,0;.8674,1.5126,0;2.6023,1.5026,0;-.864,-1.5012,0;-1.732,-.0024,0;-8.6693,-.0068,0;-.8675,1.5026,0;-9.5332,-1.508,0;-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;.8674,-.9976,0;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;.8674,2.0126,0;-.4306,-1.7506,0;
Duplicates	CHEMBL5192789_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192789_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192789_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192789_t1.sdf