CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195562_t1 (2538293)

Formula C₁₉H₁₈N₆O₅

MW 410.39

InChIKey NDZNLSQSUMICBD-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.43

logP 1.3809

PSA 148.4

MR 105.314

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.12532

PM7_Total_Energy_ev -5165.56289

PM7_Electronic_Energy_ev -38961.58366

PM7_Dipole_Debye 4.46968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -1.765

PM7_COSMO_Area_square_ang 419.78

PM7_COSMO_Volue_cubic_ang 467.55

PM7_Electron_Affinity_ev 1.765

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 7.194

PM7_Global_Hardness_ev 3.597

PM7_Global_Softness_ev 0.2780094523213789

PM7_Chemical_Potential_ev -5.362

PM7_Electronigativity_ev 5.362

PM7_Back_Donation_Energy_ev -0.89925

PM7_Electrophilicity_ev 3.9965309980539336

OPENEYE_Name ~{N}-[2-[4-(3-nitroso-3-oxo-propyl)phenoxy]ethyl]-6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carboxamide

SMILES c1cc(ccc1CCC(=O)N=O)OCCNC(=O)c2cnc([nH]c2=O)n3cccn3

Canonical_SMILES O=NC(=O)CCc1ccc(cc1)OCCNC(=O)c1cnc([nH]c1=O)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/h1-3,5-6,8,10,12H,4,7,9,11H2,(H,20,27)(H,21,23,28)/f/h20,23H

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/h1-3,5-6,8,10,12H,4,7,9,11H2,(H,20,27)(H,21,23,28)

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;s14;s10;s15;;s18;s7d13;d6;s12s13;s8s13s21;s16s18;s17;d16;d17;d12;d25;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;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;-7.8025,-.5056,0;-.8653,-.5012,0;-8.6693,-.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;-9.5346,-.508,0;-1.732,-.0024,0;-8.6706,.9932,0;-.8675,1.5026,0;-10.4013,-.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;.8674,-.9976,0;2.3402,2.8338,0;-7.1852,-1.4377,0;-6.6864,-.571,0;-8.0519,-.9389,0;-7.5531,-.0722,0;-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 CHEMBL5195562_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195562_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195562_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195562_t1.sdf

Formula	C₁₉H₁₈N₆O₅
MW	410.39
InChIKey	NDZNLSQSUMICBD-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.43
logP	1.3809
PSA	148.4
MR	105.314
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.12532
PM7_Total_Energy_ev	-5165.56289
PM7_Electronic_Energy_ev	-38961.58366
PM7_Dipole_Debye	4.46968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-1.765
PM7_COSMO_Area_square_ang	419.78
PM7_COSMO_Volue_cubic_ang	467.55
PM7_Electron_Affinity_ev	1.765
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	7.194
PM7_Global_Hardness_ev	3.597
PM7_Global_Softness_ev	0.2780094523213789
PM7_Chemical_Potential_ev	-5.362
PM7_Electronigativity_ev	5.362
PM7_Back_Donation_Energy_ev	-0.89925
PM7_Electrophilicity_ev	3.9965309980539336
OPENEYE_Name	~{N}-[2-[4-(3-nitroso-3-oxo-propyl)phenoxy]ethyl]-6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carboxamide
SMILES	c1cc(ccc1CCC(=O)N=O)OCCNC(=O)c2cnc([nH]c2=O)n3cccn3
Canonical_SMILES	O=NC(=O)CCc1ccc(cc1)OCCNC(=O)c1cnc([nH]c1=O)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/h1-3,5-6,8,10,12H,4,7,9,11H2,(H,20,27)(H,21,23,28)/f/h20,23H
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/h1-3,5-6,8,10,12H,4,7,9,11H2,(H,20,27)(H,21,23,28)
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;s14;s10;s15;;s18;s7d13;d6;s12s13;s8s13s21;s16s18;s17;d16;d17;d12;d25;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;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;-7.8025,-.5056,0;-.8653,-.5012,0;-8.6693,-.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;-9.5346,-.508,0;-1.732,-.0024,0;-8.6706,.9932,0;-.8675,1.5026,0;-10.4013,-.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;.8674,-.9976,0;2.3402,2.8338,0;-7.1852,-1.4377,0;-6.6864,-.571,0;-8.0519,-.9389,0;-7.5531,-.0722,0;-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	CHEMBL5195562_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195562_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195562_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195562_t1.sdf