CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196712_p0_t0 (2539526)

Formula C₂₃H₂₁N₅O

MW 383.45

InChIKey QTMMANICVVGUIF-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.3044

PSA 75.72

MR 117.213

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.93202

PM7_Total_Energy_ev -4332.41742

PM7_Electronic_Energy_ev -34428.92234

PM7_Dipole_Debye 6.27121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 412.31

PM7_COSMO_Volue_cubic_ang 454.05

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -4.9965

PM7_Electronigativity_ev 4.9965

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 3.2275387524240466

OPENEYE_Name 8-(4-benzyloxyphenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-9~{H}-purine

SMILES c1ccc(cc1)COc2ccc(cc2)c3nc4c(ncnc4[nH]3)C5=CCNCC5

Canonical_SMILES N1CCC(=CC1)c1ncnc2c1nc([nH]2)c1ccc(cc1)OCc1ccccc1

InChI 1/C23H21N5O/c1-2-4-16(5-3-1)14-29-19-8-6-18(7-9-19)22-27-21-20(17-10-12-24-13-11-17)25-15-26-23(21)28-22/h1-10,15,24H,11-14H2,(H,25,26,27,28)/f/h28H

InChI_3D 1S/C23H21N5O/c1-2-4-16(5-3-1)14-29-19-8-6-18(7-9-19)22-27-21-20(17-10-12-24-13-11-17)25-15-26-23(21)28-22/h1-10,15,24H,11-14H2,(H,25,26,27,28)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,18,21,20,22,23,10,12,19,11,14,15,13,17,16,28,24,25,26,27,29/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;;s8d9;d13;s13;s11;;s15d18;s18;s19;s21;s12;d10s15;s10d16;s13d17;s16s17;s20s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;/rC:8.4332,2.462,0;8.9358,1.5974,0;7.4332,2.4648,0;3.9152,-.1439,0;3.9154,-1.8789,0;8.4332,.7268,0;6.9306,1.5942,0;4.9204,-.1439,0;4.9206,-1.8789,0;-.868,-1.5137,0;3.4178,-1.0114,0;7.4281,.7208,0;.868,-.5079,0;5.4282,-1.0113,0;;.868,-1.515,0;2.4178,-1.0115,0;-.8675,1.4975,0;0,1,0;-.8675,2.5027,0;.8675,1.4975,0;.8675,2.5027,0;6.9281,-.1452,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,3.0104,0;6.4282,-1.0113,0;8.6832,2.895,0;9.4358,1.5981,0;7.1838,2.8982,0;3.6646,.2887,0;3.6647,-2.3116,0;8.6845,.2946,0;6.4306,1.5957,0;5.1691,.2899,0;5.1693,-2.3126,0;-1.3007,-1.7643,0;-1.3001,1.2469,0;-1.3597,2.4149,0;-1.0404,2.9719,0;1.36,1.5838,0;1.0376,1.0273,0;1.0404,2.9719,0;1.3597,2.4149,0;7.3612,-.3952,0;6.4951,.1048,0;1.9803,-2.3018,0;0,3.5104,0;

Duplicates CHEMBL5196712_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196712_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196712_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196712_p0_t0.sdf

Formula	C₂₃H₂₁N₅O
MW	383.45
InChIKey	QTMMANICVVGUIF-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.3044
PSA	75.72
MR	117.213
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.93202
PM7_Total_Energy_ev	-4332.41742
PM7_Electronic_Energy_ev	-34428.92234
PM7_Dipole_Debye	6.27121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	412.31
PM7_COSMO_Volue_cubic_ang	454.05
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-4.9965
PM7_Electronigativity_ev	4.9965
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	3.2275387524240466
OPENEYE_Name	8-(4-benzyloxyphenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-9~{H}-purine
SMILES	c1ccc(cc1)COc2ccc(cc2)c3nc4c(ncnc4[nH]3)C5=CCNCC5
Canonical_SMILES	N1CCC(=CC1)c1ncnc2c1nc([nH]2)c1ccc(cc1)OCc1ccccc1
InChI	1/C23H21N5O/c1-2-4-16(5-3-1)14-29-19-8-6-18(7-9-19)22-27-21-20(17-10-12-24-13-11-17)25-15-26-23(21)28-22/h1-10,15,24H,11-14H2,(H,25,26,27,28)/f/h28H
InChI_3D	1S/C23H21N5O/c1-2-4-16(5-3-1)14-29-19-8-6-18(7-9-19)22-27-21-20(17-10-12-24-13-11-17)25-15-26-23(21)28-22/h1-10,15,24H,11-14H2,(H,25,26,27,28)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,18,21,20,22,23,10,12,19,11,14,15,13,17,16,28,24,25,26,27,29/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;;s8d9;d13;s13;s11;;s15d18;s18;s19;s21;s12;d10s15;s10d16;s13d17;s16s17;s20s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;/rC:8.4332,2.462,0;8.9358,1.5974,0;7.4332,2.4648,0;3.9152,-.1439,0;3.9154,-1.8789,0;8.4332,.7268,0;6.9306,1.5942,0;4.9204,-.1439,0;4.9206,-1.8789,0;-.868,-1.5137,0;3.4178,-1.0114,0;7.4281,.7208,0;.868,-.5079,0;5.4282,-1.0113,0;;.868,-1.515,0;2.4178,-1.0115,0;-.8675,1.4975,0;0,1,0;-.8675,2.5027,0;.8675,1.4975,0;.8675,2.5027,0;6.9281,-.1452,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,3.0104,0;6.4282,-1.0113,0;8.6832,2.895,0;9.4358,1.5981,0;7.1838,2.8982,0;3.6646,.2887,0;3.6647,-2.3116,0;8.6845,.2946,0;6.4306,1.5957,0;5.1691,.2899,0;5.1693,-2.3126,0;-1.3007,-1.7643,0;-1.3001,1.2469,0;-1.3597,2.4149,0;-1.0404,2.9719,0;1.36,1.5838,0;1.0376,1.0273,0;1.0404,2.9719,0;1.3597,2.4149,0;7.3612,-.3952,0;6.4951,.1048,0;1.9803,-2.3018,0;0,3.5104,0;
Duplicates	CHEMBL5196712_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196712_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196712_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196712_p0_t0.sdf