CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185379 (2527165)

Formula C₂₃H₂₀N₄O

MW 368.44

InChIKey OXHAWERSRDFGFT-MSHHZIMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 5.2217

PSA 84.66

MR 110.718

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.71142

PM7_Total_Energy_ev -4134.35869

PM7_Electronic_Energy_ev -33770.18705

PM7_Dipole_Debye 7.87216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 387.8

PM7_COSMO_Volue_cubic_ang 450.48

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 2.709261144473958

OPENEYE_Name 3-[2-methyl-4-[5-methyl-3-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzamide

SMILES c1cc(cc(c1)C(=O)N)c2ccc(cc2C)c3c(n[nH]c3C)c4ccncc4

Canonical_SMILES Cc1cc(ccc1c1cccc(c1)C(=O)N)c1c(C)[nH]nc1c1ccncc1

InChI 1/C23H20N4O/c1-14-12-18(6-7-20(14)17-4-3-5-19(13-17)23(24)28)21-15(2)26-27-22(21)16-8-10-25-11-9-16/h3-13H,1-2H3,(H2,24,28)(H,26,27)/f/h26H,24H2

InChI_3D 1S/C23H20N4O/c1-14-12-18(6-7-20(14)17-4-3-5-19(13-17)23(24)28)21-15(2)26-27-22(21)16-8-10-25-11-9-16/h3-13H,1-2H3,(H2,24,28)(H,26,27)

AuxInfo 1/1/N:22,23,1,2,5,3,4,6,7,10,11,9,8,18,20,15,12,13,17,14,16,19,21,27,24,26,25,28/E:(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;d6;s7;s2d8;s3d9;s4s12;s6d7;s13;d5s8;s9d14;s15s16;d16;s17;s18;s20;s10d11;d19;s20s25;s21;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s26;s27;s27;/rC:-7.1923,1.4302,0;-6.2445,1.1113,0;-2.6818,-.0634,0;-3.631,.2514,0;-7.9444,.7633,0;-.8675,.4975,0;.8675,.4975,0;-6.7932,-.5348,0;-3.2233,-1.7119,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0411,.1321,0;-2.4742,-1.0416,0;-4.3801,-.4188,0;;-.8107,-1.5853,0;-7.7487,-.2226,0;-4.1801,-1.4039,0;0,-1,0;-.5017,-2.5379,0;-8.4968,-.8861,0;-4.9254,-2.0706,0;-1.0907,-3.346,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-9.4455,-.5699,0;-8.2964,-1.8658,0;-7.2918,1.9202,0;-5.8704,1.443,0;-2.3092,.27,0;-3.7327,.7409,0;-8.4182,.9228,0;-1.3001,.2469,0;1.3001,.2469,0;-6.6915,-1.0244,0;-3.1195,-2.201,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2587,-1.698,0;-4.592,-2.4433,0;-5.298,-2.404,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;.7931,-2.9458,0;-9.5458,-.08,0;-9.8196,-.9016,0;

Duplicates CHEMBL5185379

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185379.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185379.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185379.sdf

Formula	C₂₃H₂₀N₄O
MW	368.44
InChIKey	OXHAWERSRDFGFT-MSHHZIMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	5.2217
PSA	84.66
MR	110.718
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.71142
PM7_Total_Energy_ev	-4134.35869
PM7_Electronic_Energy_ev	-33770.18705
PM7_Dipole_Debye	7.87216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	387.8
PM7_COSMO_Volue_cubic_ang	450.48
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	2.709261144473958
OPENEYE_Name	3-[2-methyl-4-[5-methyl-3-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzamide
SMILES	c1cc(cc(c1)C(=O)N)c2ccc(cc2C)c3c(n[nH]c3C)c4ccncc4
Canonical_SMILES	Cc1cc(ccc1c1cccc(c1)C(=O)N)c1c(C)[nH]nc1c1ccncc1
InChI	1/C23H20N4O/c1-14-12-18(6-7-20(14)17-4-3-5-19(13-17)23(24)28)21-15(2)26-27-22(21)16-8-10-25-11-9-16/h3-13H,1-2H3,(H2,24,28)(H,26,27)/f/h26H,24H2
InChI_3D	1S/C23H20N4O/c1-14-12-18(6-7-20(14)17-4-3-5-19(13-17)23(24)28)21-15(2)26-27-22(21)16-8-10-25-11-9-16/h3-13H,1-2H3,(H2,24,28)(H,26,27)
AuxInfo	1/1/N:22,23,1,2,5,3,4,6,7,10,11,9,8,18,20,15,12,13,17,14,16,19,21,27,24,26,25,28/E:(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;d6;s7;s2d8;s3d9;s4s12;s6d7;s13;d5s8;s9d14;s15s16;d16;s17;s18;s20;s10d11;d19;s20s25;s21;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s26;s27;s27;/rC:-7.1923,1.4302,0;-6.2445,1.1113,0;-2.6818,-.0634,0;-3.631,.2514,0;-7.9444,.7633,0;-.8675,.4975,0;.8675,.4975,0;-6.7932,-.5348,0;-3.2233,-1.7119,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0411,.1321,0;-2.4742,-1.0416,0;-4.3801,-.4188,0;;-.8107,-1.5853,0;-7.7487,-.2226,0;-4.1801,-1.4039,0;0,-1,0;-.5017,-2.5379,0;-8.4968,-.8861,0;-4.9254,-2.0706,0;-1.0907,-3.346,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-9.4455,-.5699,0;-8.2964,-1.8658,0;-7.2918,1.9202,0;-5.8704,1.443,0;-2.3092,.27,0;-3.7327,.7409,0;-8.4182,.9228,0;-1.3001,.2469,0;1.3001,.2469,0;-6.6915,-1.0244,0;-3.1195,-2.201,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2587,-1.698,0;-4.592,-2.4433,0;-5.298,-2.404,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;.7931,-2.9458,0;-9.5458,-.08,0;-9.8196,-.9016,0;
Duplicates	CHEMBL5185379
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185379.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185379.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185379.sdf