CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193510 (2536012)

Formula C₂₇H₂₆N₆O

MW 450.54

InChIKey AZBDRHLIVOYEGP-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 4.9394

PSA 79.1

MR 135.833

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.53521

PM7_Total_Energy_ev -5077.35964

PM7_Electronic_Energy_ev -47751.22557

PM7_Dipole_Debye 2.0869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 461.2

PM7_COSMO_Volue_cubic_ang 545.29

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 2.5990162994748305

OPENEYE_Name 2-[benzyl-[4-(4-methylanilino)-1-phenyl-pyrazolo[5,4-d]pyrimidin-6-yl]amino]ethanol

SMILES c1ccc(cc1)CN(c2nc3c(cnn3c4ccccc4)c(n2)Nc5ccc(cc5)C)CCO

Canonical_SMILES OCCN(c1nc(Nc2ccc(cc2)C)c2c(n1)n(nc2)c1ccccc1)Cc1ccccc1

InChI 1/C27H26N6O/c1-20-12-14-22(15-13-20)29-25-24-18-28-33(23-10-6-3-7-11-23)26(24)31-27(30-25)32(16-17-34)19-21-8-4-2-5-9-21/h2-15,18,34H,16-17,19H2,1H3,(H,29,30,31)/f/h29H

InChI_3D 1S/C27H26N6O/c1-20-12-14-22(15-13-20)29-25-24-18-28-33(23-10-6-3-7-11-23)26(24)31-27(30-25)32(16-17-34)19-21-8-4-2-5-9-21/h2-15,18,34H,16-17,19H2,1H3,(H,29,30,31)

AuxInfo 1/1/N:24,1,2,3,4,5,6,7,8,11,12,9,10,13,14,26,27,15,25,17,18,20,19,16,22,21,23,28,32,30,29,33,31,34/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;;s15;s9d10;d7s8;d11s12;s13d14;d16;s16;;s17;s18;;s26;d15;s21d23;d22s23;s19s21s28;s20s22;s23s25s26;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s24;s25;s25;s26;s26;s27;s27;s32;s34;/rC:-1.7277,-6.0253,0;2.7559,-4.6894,0;-2.5959,-5.529,0;-.8609,-5.5266,0;1.7772,-4.4843,0;3.4273,-3.9482,0;-2.5973,-4.5238,0;-.8623,-4.5214,0;-2.61,1.5052,0;-1.7425,3.0077,0;1.4666,-3.5283,0;3.1167,-2.9922,0;-1.7395,1.0026,0;-.872,2.5051,0;1.8258,-.1969,0;.868,-.5079,0;-2.6071,2.5052,0;-1.7305,-4.0149,0;2.1348,-2.7774,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4731,3.0052,0;-1.7319,-3.0149,0;-2.6,-1.5161,0;-3.4668,-1.0173,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-4.3335,-.5186,0;-1.727,-6.5253,0;2.9104,-5.1649,0;-3.0282,-5.7803,0;-.4279,-5.7766,0;1.4431,-4.8563,0;3.9162,-4.0529,0;-3.0314,-4.2757,0;-.4289,-4.2721,0;-3.0434,1.2558,0;-1.7432,3.5077,0;.9772,-3.4257,0;3.4524,-2.6216,0;-1.7409,.5026,0;-.4397,2.7564,0;1.9803,.2786,0;-3.2231,3.4382,0;-3.7231,2.5722,0;-3.9061,3.2552,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-2.3507,-1.0828,0;-2.8494,-1.9495,0;-3.7162,-1.4507,0;-3.2174,-.584,0;.433,1.25,0;-4.7662,-.7692,0;

Duplicates CHEMBL5193510

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193510.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193510.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193510.sdf

Formula	C₂₇H₂₆N₆O
MW	450.54
InChIKey	AZBDRHLIVOYEGP-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	4.9394
PSA	79.1
MR	135.833
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.53521
PM7_Total_Energy_ev	-5077.35964
PM7_Electronic_Energy_ev	-47751.22557
PM7_Dipole_Debye	2.0869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	461.2
PM7_COSMO_Volue_cubic_ang	545.29
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	2.5990162994748305
OPENEYE_Name	2-[benzyl-[4-(4-methylanilino)-1-phenyl-pyrazolo[5,4-d]pyrimidin-6-yl]amino]ethanol
SMILES	c1ccc(cc1)CN(c2nc3c(cnn3c4ccccc4)c(n2)Nc5ccc(cc5)C)CCO
Canonical_SMILES	OCCN(c1nc(Nc2ccc(cc2)C)c2c(n1)n(nc2)c1ccccc1)Cc1ccccc1
InChI	1/C27H26N6O/c1-20-12-14-22(15-13-20)29-25-24-18-28-33(23-10-6-3-7-11-23)26(24)31-27(30-25)32(16-17-34)19-21-8-4-2-5-9-21/h2-15,18,34H,16-17,19H2,1H3,(H,29,30,31)/f/h29H
InChI_3D	1S/C27H26N6O/c1-20-12-14-22(15-13-20)29-25-24-18-28-33(23-10-6-3-7-11-23)26(24)31-27(30-25)32(16-17-34)19-21-8-4-2-5-9-21/h2-15,18,34H,16-17,19H2,1H3,(H,29,30,31)
AuxInfo	1/1/N:24,1,2,3,4,5,6,7,8,11,12,9,10,13,14,26,27,15,25,17,18,20,19,16,22,21,23,28,32,30,29,33,31,34/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;;s15;s9d10;d7s8;d11s12;s13d14;d16;s16;;s17;s18;;s26;d15;s21d23;d22s23;s19s21s28;s20s22;s23s25s26;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s24;s25;s25;s26;s26;s27;s27;s32;s34;/rC:-1.7277,-6.0253,0;2.7559,-4.6894,0;-2.5959,-5.529,0;-.8609,-5.5266,0;1.7772,-4.4843,0;3.4273,-3.9482,0;-2.5973,-4.5238,0;-.8623,-4.5214,0;-2.61,1.5052,0;-1.7425,3.0077,0;1.4666,-3.5283,0;3.1167,-2.9922,0;-1.7395,1.0026,0;-.872,2.5051,0;1.8258,-.1969,0;.868,-.5079,0;-2.6071,2.5052,0;-1.7305,-4.0149,0;2.1348,-2.7774,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4731,3.0052,0;-1.7319,-3.0149,0;-2.6,-1.5161,0;-3.4668,-1.0173,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-4.3335,-.5186,0;-1.727,-6.5253,0;2.9104,-5.1649,0;-3.0282,-5.7803,0;-.4279,-5.7766,0;1.4431,-4.8563,0;3.9162,-4.0529,0;-3.0314,-4.2757,0;-.4289,-4.2721,0;-3.0434,1.2558,0;-1.7432,3.5077,0;.9772,-3.4257,0;3.4524,-2.6216,0;-1.7409,.5026,0;-.4397,2.7564,0;1.9803,.2786,0;-3.2231,3.4382,0;-3.7231,2.5722,0;-3.9061,3.2552,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-2.3507,-1.0828,0;-2.8494,-1.9495,0;-3.7162,-1.4507,0;-3.2174,-.584,0;.433,1.25,0;-4.7662,-.7692,0;
Duplicates	CHEMBL5193510
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193510.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193510.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193510.sdf