CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194796 (2537432)

Formula C₃₃H₂₂N₄O₂

MW 506.56

InChIKey WSFKQJFLASFYSW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 67

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.74

logP 7.33028

PSA 72.96

MR 150.917

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.33821

PM7_Total_Energy_ev -5681.67286

PM7_Electronic_Energy_ev -55736.90924

PM7_Dipole_Debye 1.48347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -1.23

PM7_COSMO_Area_square_ang 482.78

PM7_COSMO_Volue_cubic_ang 595.49

PM7_Electron_Affinity_ev 1.23

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 7.612

PM7_Global_Hardness_ev 3.806

PM7_Global_Softness_ev 0.2627430373095113

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -0.9515

PM7_Electrophilicity_ev 3.3317519705727796

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

SMILES C(#N)c1c(c2c(nn(c2nc1c3ccc(cc3)C)c4ccccc4)c5ccccc5)c6ccc7c(c6)OCO7

Canonical_SMILES N#Cc1c(nc2c(c1c1ccc3c(c1)OCO3)c(nn2c1ccccc1)c1ccccc1)c1ccc(cc1)C

InChI 1/C33H22N4O2/c1-21-12-14-23(15-13-21)31-26(19-34)29(24-16-17-27-28(18-24)39-20-38-27)30-32(22-8-4-2-5-9-22)36-37(33(30)35-31)25-10-6-3-7-11-25/h2-18H,20H2,1H3

InChI_3D 1S/C33H22N4O2/c1-21-12-14-23(15-13-21)31-26(19-34)29(24-16-17-27-28(18-24)39-20-38-27)30-32(22-8-4-2-5-9-22)36-37(33(30)35-31)25-10-6-3-7-11-25/h2-18H,20H2,1H3

AuxInfo 1/0/N:33,2,3,4,5,6,7,8,9,15,16,13,14,10,11,12,17,18,1,32,25,21,22,23,26,19,27,28,24,20,29,30,31,34,35,36,37,38,39/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;s4;d5;;;;d10;s11;s6;d7;d12;;s1;;d8s9;s10d11;s12d18;d19s20s23;s13d14;d15s16;s17;s18d27;s19s22;s20s21;d20;;s25;t1;d29s31;d30;s26s31s36;s27s32;s28s32;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s32;s32;s33;s33;s33;/rC:-.8675,.4975,0;3.6242,3.174,0;3.6239,-4.1815,0;4.2954,2.4328,0;2.6454,2.969,0;2.6452,-3.9764,0;4.2953,-3.4403,0;3.9848,1.4768,0;2.3347,2.013,0;-1.7306,-1.0057,0;-.861,-2.507,0;-.0023,2.762,0;-2.6004,-1.5095,0;-1.7308,-3.0109,0;2.3346,-3.0204,0;3.9847,-2.4843,0;-.0068,3.7677,0;1.7339,2.7594,0;;1.736,0,0;3.0028,1.262,0;-.8653,-1.507,0;.868,2.2579,0;.868,.5079,0;-2.605,-2.5147,0;3.0028,-2.2695,0;.8678,4.2642,0;1.7392,3.7595,0;0,-1.0058,0;2.6938,.311,0;1.736,-1.0071,0;2.0803,5.3529,0;-3.4703,-3.0159,0;-1.735,.995,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.0787,5.2489,0;2.4887,4.4322,0;3.7787,3.6496,0;3.7784,-4.657,0;4.7844,2.5374,0;2.3114,3.3411,0;2.3111,-4.3484,0;4.7842,-3.545,0;4.3204,1.1062,0;1.8453,1.9105,0;-1.7306,-.5057,0;-.4273,-2.7558,0;-.435,2.5114,0;-3.0331,-1.2589,0;-1.7287,-3.5109,0;1.8452,-2.9178,0;4.3204,-2.1137,0;-.4394,4.0183,0;2.1664,2.5086,0;1.977,5.8421,0;2.5561,5.5067,0;-3.7209,-2.5832,0;-3.2197,-3.4485,0;-3.903,-3.2665,0;

Duplicates CHEMBL5194796

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194796.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194796.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194796.sdf

Formula	C₃₃H₂₂N₄O₂
MW	506.56
InChIKey	WSFKQJFLASFYSW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	67
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.74
logP	7.33028
PSA	72.96
MR	150.917
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.33821
PM7_Total_Energy_ev	-5681.67286
PM7_Electronic_Energy_ev	-55736.90924
PM7_Dipole_Debye	1.48347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-1.23
PM7_COSMO_Area_square_ang	482.78
PM7_COSMO_Volue_cubic_ang	595.49
PM7_Electron_Affinity_ev	1.23
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	7.612
PM7_Global_Hardness_ev	3.806
PM7_Global_Softness_ev	0.2627430373095113
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-0.9515
PM7_Electrophilicity_ev	3.3317519705727796
OPENEYE_Name	4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-6-(p-tolyl)pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILES	C(#N)c1c(c2c(nn(c2nc1c3ccc(cc3)C)c4ccccc4)c5ccccc5)c6ccc7c(c6)OCO7
Canonical_SMILES	N#Cc1c(nc2c(c1c1ccc3c(c1)OCO3)c(nn2c1ccccc1)c1ccccc1)c1ccc(cc1)C
InChI	1/C33H22N4O2/c1-21-12-14-23(15-13-21)31-26(19-34)29(24-16-17-27-28(18-24)39-20-38-27)30-32(22-8-4-2-5-9-22)36-37(33(30)35-31)25-10-6-3-7-11-25/h2-18H,20H2,1H3
InChI_3D	1S/C33H22N4O2/c1-21-12-14-23(15-13-21)31-26(19-34)29(24-16-17-27-28(18-24)39-20-38-27)30-32(22-8-4-2-5-9-22)36-37(33(30)35-31)25-10-6-3-7-11-25/h2-18H,20H2,1H3
AuxInfo	1/0/N:33,2,3,4,5,6,7,8,9,15,16,13,14,10,11,12,17,18,1,32,25,21,22,23,26,19,27,28,24,20,29,30,31,34,35,36,37,38,39/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;s4;d5;;;;d10;s11;s6;d7;d12;;s1;;d8s9;s10d11;s12d18;d19s20s23;s13d14;d15s16;s17;s18d27;s19s22;s20s21;d20;;s25;t1;d29s31;d30;s26s31s36;s27s32;s28s32;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s32;s32;s33;s33;s33;/rC:-.8675,.4975,0;3.6242,3.174,0;3.6239,-4.1815,0;4.2954,2.4328,0;2.6454,2.969,0;2.6452,-3.9764,0;4.2953,-3.4403,0;3.9848,1.4768,0;2.3347,2.013,0;-1.7306,-1.0057,0;-.861,-2.507,0;-.0023,2.762,0;-2.6004,-1.5095,0;-1.7308,-3.0109,0;2.3346,-3.0204,0;3.9847,-2.4843,0;-.0068,3.7677,0;1.7339,2.7594,0;;1.736,0,0;3.0028,1.262,0;-.8653,-1.507,0;.868,2.2579,0;.868,.5079,0;-2.605,-2.5147,0;3.0028,-2.2695,0;.8678,4.2642,0;1.7392,3.7595,0;0,-1.0058,0;2.6938,.311,0;1.736,-1.0071,0;2.0803,5.3529,0;-3.4703,-3.0159,0;-1.735,.995,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.0787,5.2489,0;2.4887,4.4322,0;3.7787,3.6496,0;3.7784,-4.657,0;4.7844,2.5374,0;2.3114,3.3411,0;2.3111,-4.3484,0;4.7842,-3.545,0;4.3204,1.1062,0;1.8453,1.9105,0;-1.7306,-.5057,0;-.4273,-2.7558,0;-.435,2.5114,0;-3.0331,-1.2589,0;-1.7287,-3.5109,0;1.8452,-2.9178,0;4.3204,-2.1137,0;-.4394,4.0183,0;2.1664,2.5086,0;1.977,5.8421,0;2.5561,5.5067,0;-3.7209,-2.5832,0;-3.2197,-3.4485,0;-3.903,-3.2665,0;
Duplicates	CHEMBL5194796
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194796.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194796.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194796.sdf