CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199545 (2542524)

Formula C₃₁H₂₈N₆O₂

MW 516.6

InChIKey IIFODDWMFNMVPV-NSJMMFDCNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.28

logP 5.7369

PSA 86.52

MR 159.93

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.8047

PM7_Total_Energy_ev -5891.24077

PM7_Electronic_Energy_ev -55791.57776

PM7_Dipole_Debye 6.37247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 519.95

PM7_COSMO_Volue_cubic_ang 615.77

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 2.7894674626082394

OPENEYE_Name 4-[4-[3-(3-hydroxyphenyl)-1-phenyl-pyrazol-4-yl]-2-pyridyl]-~{N}-phenyl-piperazine-1-carboxamide

SMILES c1ccc(cc1)n2cc(c(n2)c3cccc(c3)O)c4ccnc(c4)N5CCN(CC5)C(=O)Nc6ccccc6

Canonical_SMILES Oc1cccc(c1)c1nn(cc1c1ccnc(c1)N1CCN(CC1)C(=O)Nc1ccccc1)c1ccccc1

InChI 1/C31H28N6O2/c38-27-13-7-8-24(20-27)30-28(22-37(34-30)26-11-5-2-6-12-26)23-14-15-32-29(21-23)35-16-18-36(19-17-35)31(39)33-25-9-3-1-4-10-25/h1-15,20-22,38H,16-19H2,(H,33,39)/f/h33H

InChI_3D 1S/C31H28N6O2/c38-27-13-7-8-24(20-27)30-28(22-37(34-30)26-11-5-2-6-12-26)23-14-15-32-29(21-23)35-16-18-36(19-17-35)31(39)33-25-9-3-1-4-10-25/h1-15,20-22,38H,16-19H2,(H,33,39)

AuxInfo 1/1/N:2,1,5,6,3,4,7,8,11,12,9,10,13,14,17,28,29,30,31,15,16,18,20,19,23,22,24,21,26,25,27,32,37,33,35,36,34,39,38/E:(3,4)(5,6)(9,10)(11,12)(16,17)(18,19)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;;;d14;;s8d15;s14d16;d18s20;d9s10;d11s12;d13s15;s19s21;s16;;;;s28;s29;s17d26;d25;s18s22s33;s26s28s29;s27s30s31;s23s27;d27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s28;s29;s29;s30;s30;s31;s31;s37;s39;/rC:2.2707,-4.9779,0;6.9608,5.995,0;2.68,-4.0655,0;1.2765,-5.0854,0;6.9608,4.995,0;6.0977,6.5001,0;-3.6284,.2479,0;-2.6793,-.0669,0;2.0891,-3.2523,0;.6855,-4.2723,0;6.0887,4.495,0;5.2257,6.0001,0;-4.3776,-.4224,0;-.8675,.4975,0;-3.2207,-1.7154,0;.8675,.4975,0;-.8675,1.5027,0;.8095,-1.5897,0;-2.4716,-1.0452,0;;0,-1,0;1.0889,-3.3516,0;5.2168,4.995,0;-4.1775,-1.4074,0;-.8082,-1.5888,0;.8675,1.5027,0;4.3463,3.4975,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;0,2.0104,0;-.5036,-2.5417,0;.501,-2.5426,0;1.735,2.0001,0;3.4788,3.0001,0;4.3493,4.4975,0;5.2109,2.995,0;-4.9228,-2.0742,0;2.5646,-5.3824,0;7.3945,6.2438,0;3.1773,-4.0139,0;1.0738,-5.5425,0;7.3934,4.7444,0;6.0999,7.0001,0;-3.7301,.7374,0;-2.3066,.2665,0;2.2938,-2.7961,0;.1884,-4.326,0;6.0887,3.995,0;4.7942,6.2526,0;-4.8522,-.2649,0;-1.3001,.2469,0;-3.1169,-2.2045,0;1.3001,.2469,0;-1.3012,1.7514,0;1.285,-1.4353,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;3.917,4.7488,0;-5.3978,-1.9181,0;

Duplicates CHEMBL5199545

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199545.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199545.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199545.sdf

Formula	C₃₁H₂₈N₆O₂
MW	516.6
InChIKey	IIFODDWMFNMVPV-NSJMMFDCNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.28
logP	5.7369
PSA	86.52
MR	159.93
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.8047
PM7_Total_Energy_ev	-5891.24077
PM7_Electronic_Energy_ev	-55791.57776
PM7_Dipole_Debye	6.37247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	519.95
PM7_COSMO_Volue_cubic_ang	615.77
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	2.7894674626082394
OPENEYE_Name	4-[4-[3-(3-hydroxyphenyl)-1-phenyl-pyrazol-4-yl]-2-pyridyl]-~{N}-phenyl-piperazine-1-carboxamide
SMILES	c1ccc(cc1)n2cc(c(n2)c3cccc(c3)O)c4ccnc(c4)N5CCN(CC5)C(=O)Nc6ccccc6
Canonical_SMILES	Oc1cccc(c1)c1nn(cc1c1ccnc(c1)N1CCN(CC1)C(=O)Nc1ccccc1)c1ccccc1
InChI	1/C31H28N6O2/c38-27-13-7-8-24(20-27)30-28(22-37(34-30)26-11-5-2-6-12-26)23-14-15-32-29(21-23)35-16-18-36(19-17-35)31(39)33-25-9-3-1-4-10-25/h1-15,20-22,38H,16-19H2,(H,33,39)/f/h33H
InChI_3D	1S/C31H28N6O2/c38-27-13-7-8-24(20-27)30-28(22-37(34-30)26-11-5-2-6-12-26)23-14-15-32-29(21-23)35-16-18-36(19-17-35)31(39)33-25-9-3-1-4-10-25/h1-15,20-22,38H,16-19H2,(H,33,39)
AuxInfo	1/1/N:2,1,5,6,3,4,7,8,11,12,9,10,13,14,17,28,29,30,31,15,16,18,20,19,23,22,24,21,26,25,27,32,37,33,35,36,34,39,38/E:(3,4)(5,6)(9,10)(11,12)(16,17)(18,19)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;;;d14;;s8d15;s14d16;d18s20;d9s10;d11s12;d13s15;s19s21;s16;;;;s28;s29;s17d26;d25;s18s22s33;s26s28s29;s27s30s31;s23s27;d27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s28;s29;s29;s30;s30;s31;s31;s37;s39;/rC:2.2707,-4.9779,0;6.9608,5.995,0;2.68,-4.0655,0;1.2765,-5.0854,0;6.9608,4.995,0;6.0977,6.5001,0;-3.6284,.2479,0;-2.6793,-.0669,0;2.0891,-3.2523,0;.6855,-4.2723,0;6.0887,4.495,0;5.2257,6.0001,0;-4.3776,-.4224,0;-.8675,.4975,0;-3.2207,-1.7154,0;.8675,.4975,0;-.8675,1.5027,0;.8095,-1.5897,0;-2.4716,-1.0452,0;;0,-1,0;1.0889,-3.3516,0;5.2168,4.995,0;-4.1775,-1.4074,0;-.8082,-1.5888,0;.8675,1.5027,0;4.3463,3.4975,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;0,2.0104,0;-.5036,-2.5417,0;.501,-2.5426,0;1.735,2.0001,0;3.4788,3.0001,0;4.3493,4.4975,0;5.2109,2.995,0;-4.9228,-2.0742,0;2.5646,-5.3824,0;7.3945,6.2438,0;3.1773,-4.0139,0;1.0738,-5.5425,0;7.3934,4.7444,0;6.0999,7.0001,0;-3.7301,.7374,0;-2.3066,.2665,0;2.2938,-2.7961,0;.1884,-4.326,0;6.0887,3.995,0;4.7942,6.2526,0;-4.8522,-.2649,0;-1.3001,.2469,0;-3.1169,-2.2045,0;1.3001,.2469,0;-1.3012,1.7514,0;1.285,-1.4353,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;3.917,4.7488,0;-5.3978,-1.9181,0;
Duplicates	CHEMBL5199545
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199545.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199545.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199545.sdf