CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196712_p0_t1 (2539527)

Formula C₂₃H₂₂N₅O

MW 384.46

InChIKey QTMMANICVVGUIF-LVQFUQKANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.5186

PSA 80.3

MR 118.176

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 261.19678

PM7_Total_Energy_ev -4339.17661

PM7_Electronic_Energy_ev -34790.00311

PM7_Dipole_Debye 30.79714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.103

PM7_LUMO_Energy_ev -4.165

PM7_COSMO_Area_square_ang 415.2

PM7_COSMO_Volue_cubic_ang 455.85

PM7_Electron_Affinity_ev 4.165

PM7_Ionization_Energy_ev 11.103

PM7_Energy_Gap_ev 6.938

PM7_Global_Hardness_ev 3.469

PM7_Global_Softness_ev 0.28826751225136926

PM7_Chemical_Potential_ev -7.634

PM7_Electronigativity_ev 7.634

PM7_Back_Donation_Energy_ev -0.86725

PM7_Electrophilicity_ev 8.39982069760738

OPENEYE_Name 8-(4-benzyloxyphenyl)-6-(1,2,3,6-tetrahydropyridin-1-ium-4-yl)-7~{H}-purine

SMILES c1ccc(cc1)COc2ccc(cc2)c3nc4c([nH]3)c(ncn4)C5=CC[NH2+]CC5

Canonical_SMILES c1ccc(cc1)COc1ccc(cc1)c1nc2c([nH]1)c(ncn2)C1=CC[NH2+]CC1

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)/p+1/fC23H22N5O/h24,27H/q+1

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)/p+1

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,18,21,20,22,23,10,12,19,11,14,15,13,17,16,28,24,25,27,26,29/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;;s8d9;d13;s13;s11;;s15d18;s18;s19;s21;s12;d10s15;s10d16;s16d17;s13s17;s20s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;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,-1.8263,0;1.8258,-.1969,0;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,.2786,0;-.3221,3.3928,0;.3221,3.3928,0;

Duplicates CHEMBL5196712_p0_t1;CHEMBL5196712_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196712_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196712_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196712_p0_t1.sdf

Formula	C₂₃H₂₂N₅O
MW	384.46
InChIKey	QTMMANICVVGUIF-LVQFUQKANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.5186
PSA	80.3
MR	118.176
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	261.19678
PM7_Total_Energy_ev	-4339.17661
PM7_Electronic_Energy_ev	-34790.00311
PM7_Dipole_Debye	30.79714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.103
PM7_LUMO_Energy_ev	-4.165
PM7_COSMO_Area_square_ang	415.2
PM7_COSMO_Volue_cubic_ang	455.85
PM7_Electron_Affinity_ev	4.165
PM7_Ionization_Energy_ev	11.103
PM7_Energy_Gap_ev	6.938
PM7_Global_Hardness_ev	3.469
PM7_Global_Softness_ev	0.28826751225136926
PM7_Chemical_Potential_ev	-7.634
PM7_Electronigativity_ev	7.634
PM7_Back_Donation_Energy_ev	-0.86725
PM7_Electrophilicity_ev	8.39982069760738
OPENEYE_Name	8-(4-benzyloxyphenyl)-6-(1,2,3,6-tetrahydropyridin-1-ium-4-yl)-7~{H}-purine
SMILES	c1ccc(cc1)COc2ccc(cc2)c3nc4c([nH]3)c(ncn4)C5=CC[NH2+]CC5
Canonical_SMILES	c1ccc(cc1)COc1ccc(cc1)c1nc2c([nH]1)c(ncn2)C1=CC[NH2+]CC1
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)/p+1/fC23H22N5O/h24,27H/q+1
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)/p+1
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,18,21,20,22,23,10,12,19,11,14,15,13,17,16,28,24,25,27,26,29/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;;s8d9;d13;s13;s11;;s15d18;s18;s19;s21;s12;d10s15;s10d16;s16d17;s13s17;s20s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;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,-1.8263,0;1.8258,-.1969,0;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,.2786,0;-.3221,3.3928,0;.3221,3.3928,0;
Duplicates	CHEMBL5196712_p0_t1;CHEMBL5196712_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196712_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196712_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196712_p0_t1.sdf