CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190890 (2533150)

Formula C₂₅H₂₀N₄O

MW 392.46

InChIKey QGWWSHADEKQLCO-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.2

logP 5.5158

PSA 59.81

MR 120.517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.36891

PM7_Total_Energy_ev -4379.15849

PM7_Electronic_Energy_ev -36446.01813

PM7_Dipole_Debye 1.87071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 408.52

PM7_COSMO_Volue_cubic_ang 465.42

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 3.255862781456954

OPENEYE_Name 3,5-dimethyl-1-(1-naphthyl)-~{N}-(2-quinolyl)pyrazole-4-carboxamide

SMILES c1ccc2c(c1)cccc2n3c(c(c(n3)C)C(=O)Nc4ccc5ccccc5n4)C

Canonical_SMILES O=C(c1c(C)nn(c1C)c1cccc2c1cccc2)Nc1ccc2c(n1)cccc2

InChI 1/C25H20N4O/c1-16-24(25(30)27-23-15-14-19-9-4-6-12-21(19)26-23)17(2)29(28-16)22-13-7-10-18-8-3-5-11-20(18)22/h3-15H,1-2H3,(H,26,27,30)/f/h27H

InChI_3D 1S/C25H20N4O/c1-16-24(25(30)27-23-15-14-19-9-4-6-12-21(19)26-23)17(2)29(28-16)22-13-7-10-18-8-3-5-11-20(18)22/h3-15H,1-2H3,(H,26,27,30)

AuxInfo 1/1/N:24,25,1,3,2,4,5,6,7,9,8,11,12,10,13,20,21,14,15,16,18,19,22,17,23,26,29,27,28,30/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s3;s2;d5;;s4;s5;d10;d6s9;d7s10;d8s14;;d11s15;d12s16;s17;d17;s13;s17;s20;s21;s18d22;d20;s19s21s27;s22s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s29;/rC:9.5924,5.6351,0;8.5925,5.743,0;;0,1.0089,0;9.2174,2.1806,0;9.9942,4.7189,0;.8707,-.4993,0;7.9945,4.9346,0;9.8091,2.9928,0;2.6039,-.5053,0;.8707,1.5185,0;8.2177,2.2898,0;3.4805,-.0073,0;9.406,3.9081,0;1.7371,0,0;8.4063,4.0172,0;5.2275,2.9921,0;1.7414,1.0089,0;7.8097,3.2112,0;5.3386,3.9859,0;6.1408,2.5811,0;3.4848,1.0014,0;4.3588,2.4968,0;4.5979,4.6577,0;6.4957,.8675,0;2.6125,1.5125,0;6.3173,4.1933,0;6.8157,3.3211,0;4.3535,1.4968,0;3.4955,3.0014,0;9.8879,6.0384,0;8.3917,6.2009,0;-.4326,-.2506,0;-.4338,1.2576,0;9.4196,1.7233,0;10.4913,4.6654,0;.8712,-.9993,0;7.4974,4.9882,0;10.3062,2.9393,0;2.6011,-1.0053,0;.8707,2.0185,0;7.9226,1.8862,0;3.9121,-.2597,0;4.262,4.2873,0;4.2275,4.9936,0;4.9338,5.028,0;6.9853,.9689,0;6.006,.7661,0;6.5971,.3779,0;4.7852,1.2445,0;

Duplicates CHEMBL5190890

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190890.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190890.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190890.sdf

Formula	C₂₅H₂₀N₄O
MW	392.46
InChIKey	QGWWSHADEKQLCO-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.2
logP	5.5158
PSA	59.81
MR	120.517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.36891
PM7_Total_Energy_ev	-4379.15849
PM7_Electronic_Energy_ev	-36446.01813
PM7_Dipole_Debye	1.87071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	408.52
PM7_COSMO_Volue_cubic_ang	465.42
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	3.255862781456954
OPENEYE_Name	3,5-dimethyl-1-(1-naphthyl)-~{N}-(2-quinolyl)pyrazole-4-carboxamide
SMILES	c1ccc2c(c1)cccc2n3c(c(c(n3)C)C(=O)Nc4ccc5ccccc5n4)C
Canonical_SMILES	O=C(c1c(C)nn(c1C)c1cccc2c1cccc2)Nc1ccc2c(n1)cccc2
InChI	1/C25H20N4O/c1-16-24(25(30)27-23-15-14-19-9-4-6-12-21(19)26-23)17(2)29(28-16)22-13-7-10-18-8-3-5-11-20(18)22/h3-15H,1-2H3,(H,26,27,30)/f/h27H
InChI_3D	1S/C25H20N4O/c1-16-24(25(30)27-23-15-14-19-9-4-6-12-21(19)26-23)17(2)29(28-16)22-13-7-10-18-8-3-5-11-20(18)22/h3-15H,1-2H3,(H,26,27,30)
AuxInfo	1/1/N:24,25,1,3,2,4,5,6,7,9,8,11,12,10,13,20,21,14,15,16,18,19,22,17,23,26,29,27,28,30/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s3;s2;d5;;s4;s5;d10;d6s9;d7s10;d8s14;;d11s15;d12s16;s17;d17;s13;s17;s20;s21;s18d22;d20;s19s21s27;s22s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s29;/rC:9.5924,5.6351,0;8.5925,5.743,0;;0,1.0089,0;9.2174,2.1806,0;9.9942,4.7189,0;.8707,-.4993,0;7.9945,4.9346,0;9.8091,2.9928,0;2.6039,-.5053,0;.8707,1.5185,0;8.2177,2.2898,0;3.4805,-.0073,0;9.406,3.9081,0;1.7371,0,0;8.4063,4.0172,0;5.2275,2.9921,0;1.7414,1.0089,0;7.8097,3.2112,0;5.3386,3.9859,0;6.1408,2.5811,0;3.4848,1.0014,0;4.3588,2.4968,0;4.5979,4.6577,0;6.4957,.8675,0;2.6125,1.5125,0;6.3173,4.1933,0;6.8157,3.3211,0;4.3535,1.4968,0;3.4955,3.0014,0;9.8879,6.0384,0;8.3917,6.2009,0;-.4326,-.2506,0;-.4338,1.2576,0;9.4196,1.7233,0;10.4913,4.6654,0;.8712,-.9993,0;7.4974,4.9882,0;10.3062,2.9393,0;2.6011,-1.0053,0;.8707,2.0185,0;7.9226,1.8862,0;3.9121,-.2597,0;4.262,4.2873,0;4.2275,4.9936,0;4.9338,5.028,0;6.9853,.9689,0;6.006,.7661,0;6.5971,.3779,0;4.7852,1.2445,0;
Duplicates	CHEMBL5190890
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190890.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190890.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190890.sdf