CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193078 (2535538)

Formula C₃₂H₂₂N₄O

MW 478.55

InChIKey KNWXDMJDMILELX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.13

logP 7.30718

PSA 74.73

MR 146.877

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.03325

PM7_Total_Energy_ev -5264.56294

PM7_Electronic_Energy_ev -50676.07457

PM7_Dipole_Debye 2.17683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 469.79

PM7_COSMO_Volue_cubic_ang 573.54

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 3.3020958207584306

OPENEYE_Name 4-(4-hydroxyphenyl)-1,3-diphenyl-6-(p-tolyl)pyrazolo[3,4-b]pyridine-5-carbonitrile

SMILES C(#N)c1c(c2c(nn(c2nc1c3ccc(cc3)C)c4ccccc4)c5ccccc5)c6ccc(cc6)O

Canonical_SMILES N#Cc1c(nc2c(c1c1ccc(cc1)O)c(nn2c1ccccc1)c1ccccc1)c1ccc(cc1)C

InChI 1/C32H22N4O/c1-21-12-14-24(15-13-21)30-27(20-33)28(22-16-18-26(37)19-17-22)29-31(23-8-4-2-5-9-23)35-36(32(29)34-30)25-10-6-3-7-11-25/h2-19,37H,1H3

InChI_3D 1S/C32H22N4O/c1-21-12-14-24(15-13-21)30-27(20-33)28(22-16-18-26(37)19-17-22)29-31(23-8-4-2-5-9-23)35-36(32(29)34-30)25-10-6-3-7-11-25/h2-19,37H,1H3

AuxInfo 1/0/N:32,2,3,4,5,6,7,8,9,16,17,14,15,10,11,12,13,18,19,1,26,22,23,24,27,28,20,25,21,29,30,31,33,34,35,36,37/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;s4;d5;;;;;d10;s11;s6;d7;d12;s13;s1;;s12d13;d8s9;s10d11;d20s21s22;s14d15;d16s17;s18d19;s20s24;s21s23;d21;s26;t1;d29s31;d30;s27s31s35;s28;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s32;s32;s32;s37;/rC:-.8675,.4975,0;3.856,3.8873,0;3.6239,-4.1815,0;4.5272,3.1461,0;2.8772,3.6823,0;2.6452,-3.9764,0;4.2953,-3.4403,0;4.2166,2.1901,0;2.5665,2.7263,0;-1.7306,-1.0057,0;-.861,-2.507,0;.0005,2.0054,0;1.7355,2.0054,0;-2.6004,-1.5095,0;-1.7308,-3.0109,0;2.3346,-3.0204,0;3.9847,-2.4843,0;.0005,3.0106,0;1.7355,3.0106,0;;1.736,0,0;.868,1.5079,0;3.2346,1.9753,0;-.8653,-1.507,0;.868,.5079,0;-2.605,-2.5147,0;3.0028,-2.2695,0;.868,3.5183,0;0,-1.0058,0;2.6938,.311,0;1.736,-1.0071,0;-3.4703,-3.0159,0;-1.735,.995,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;.868,4.5183,0;4.0105,4.3628,0;3.7784,-4.657,0;5.0162,3.2507,0;2.5432,4.0543,0;2.3111,-4.3484,0;4.7842,-3.545,0;4.5522,1.8195,0;2.0771,2.6238,0;-1.7306,-.5057,0;-.4273,-2.7558,0;-.4321,1.7548,0;2.1681,1.7548,0;-3.0331,-1.2589,0;-1.7287,-3.5109,0;1.8452,-2.9178,0;4.3204,-2.1137,0;-.4332,3.2593,0;2.1692,3.2593,0;-3.7209,-2.5832,0;-3.2197,-3.4485,0;-3.903,-3.2665,0;.435,4.7683,0;

Duplicates CHEMBL5193078

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193078.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193078.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193078.sdf

Formula	C₃₂H₂₂N₄O
MW	478.55
InChIKey	KNWXDMJDMILELX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.13
logP	7.30718
PSA	74.73
MR	146.877
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.03325
PM7_Total_Energy_ev	-5264.56294
PM7_Electronic_Energy_ev	-50676.07457
PM7_Dipole_Debye	2.17683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	469.79
PM7_COSMO_Volue_cubic_ang	573.54
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	3.3020958207584306
OPENEYE_Name	4-(4-hydroxyphenyl)-1,3-diphenyl-6-(p-tolyl)pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILES	C(#N)c1c(c2c(nn(c2nc1c3ccc(cc3)C)c4ccccc4)c5ccccc5)c6ccc(cc6)O
Canonical_SMILES	N#Cc1c(nc2c(c1c1ccc(cc1)O)c(nn2c1ccccc1)c1ccccc1)c1ccc(cc1)C
InChI	1/C32H22N4O/c1-21-12-14-24(15-13-21)30-27(20-33)28(22-16-18-26(37)19-17-22)29-31(23-8-4-2-5-9-23)35-36(32(29)34-30)25-10-6-3-7-11-25/h2-19,37H,1H3
InChI_3D	1S/C32H22N4O/c1-21-12-14-24(15-13-21)30-27(20-33)28(22-16-18-26(37)19-17-22)29-31(23-8-4-2-5-9-23)35-36(32(29)34-30)25-10-6-3-7-11-25/h2-19,37H,1H3
AuxInfo	1/0/N:32,2,3,4,5,6,7,8,9,16,17,14,15,10,11,12,13,18,19,1,26,22,23,24,27,28,20,25,21,29,30,31,33,34,35,36,37/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;s4;d5;;;;;d10;s11;s6;d7;d12;s13;s1;;s12d13;d8s9;s10d11;d20s21s22;s14d15;d16s17;s18d19;s20s24;s21s23;d21;s26;t1;d29s31;d30;s27s31s35;s28;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s32;s32;s32;s37;/rC:-.8675,.4975,0;3.856,3.8873,0;3.6239,-4.1815,0;4.5272,3.1461,0;2.8772,3.6823,0;2.6452,-3.9764,0;4.2953,-3.4403,0;4.2166,2.1901,0;2.5665,2.7263,0;-1.7306,-1.0057,0;-.861,-2.507,0;.0005,2.0054,0;1.7355,2.0054,0;-2.6004,-1.5095,0;-1.7308,-3.0109,0;2.3346,-3.0204,0;3.9847,-2.4843,0;.0005,3.0106,0;1.7355,3.0106,0;;1.736,0,0;.868,1.5079,0;3.2346,1.9753,0;-.8653,-1.507,0;.868,.5079,0;-2.605,-2.5147,0;3.0028,-2.2695,0;.868,3.5183,0;0,-1.0058,0;2.6938,.311,0;1.736,-1.0071,0;-3.4703,-3.0159,0;-1.735,.995,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;.868,4.5183,0;4.0105,4.3628,0;3.7784,-4.657,0;5.0162,3.2507,0;2.5432,4.0543,0;2.3111,-4.3484,0;4.7842,-3.545,0;4.5522,1.8195,0;2.0771,2.6238,0;-1.7306,-.5057,0;-.4273,-2.7558,0;-.4321,1.7548,0;2.1681,1.7548,0;-3.0331,-1.2589,0;-1.7287,-3.5109,0;1.8452,-2.9178,0;4.3204,-2.1137,0;-.4332,3.2593,0;2.1692,3.2593,0;-3.7209,-2.5832,0;-3.2197,-3.4485,0;-3.903,-3.2665,0;.435,4.7683,0;
Duplicates	CHEMBL5193078
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193078.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193078.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193078.sdf