CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100723 (764)

Formula C₂₅H₂₉N₇O₄S

MW 523.61

InChIKey WPBJNPWTPNIZFT-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.06

logP 4.2493

PSA 144.76

MR 145.125

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.1262

PM7_Total_Energy_ev -6121.07976

PM7_Electronic_Energy_ev -57558.85462

PM7_Dipole_Debye 5.65741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 510.91

PM7_COSMO_Volue_cubic_ang 601.75

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 3.155518013245033

OPENEYE_Name ethyl 2-[[6-[(2~{R})-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl]-7-ethyl-purin-2-yl]amino]-4-methyl-thiazole-5-carboxylate

SMILES c1c2c(cc(c1OC)OC)CN(CC2)c3c4c(ncn4CC)nc(n3)Nc5nc(c(s5)C(=O)OCC)C

Canonical_SMILES CCOC(=O)c1sc(nc1C)Nc1nc(N2CCc3c(C2)cc(c(c3)OC)OC)c2c(n1)ncn2CC

InChI 1/C25H29N7O4S/c1-6-31-13-26-21-19(31)22(32-9-8-15-10-17(34-4)18(35-5)11-16(15)12-32)29-24(28-21)30-25-27-14(3)20(37-25)23(33)36-7-2/h10-11,13H,6-9,12H2,1-5H3,(H,27,28,29,30)/f/h30H

InChI_3D 1S/C25H29N7O4S/c1-6-31-13-26-21-19(31)22(32-9-8-15-10-17(34-4)18(35-5)11-16(15)12-32)29-24(28-21)30-25-27-14(3)20(37-25)23(33)36-7-2/h10-11,13H,6-9,12H2,1-5H3,(H,27,28,29,30)

AuxInfo 1/1/N:20,21,19,22,23,24,25,16,18,1,2,17,3,10,4,5,7,8,6,9,11,12,15,13,14,26,27,28,29,32,30,31,33,34,35,36,37/F:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;;s1;s2d7;;d9;d6;s6;;;s9;s4;s5;s16;s10;;;;;s20;s21;d3s11;s10d14;s11d13;d12s13;s3s6s24;s12s17s18;s13s14;d15;s7s22;s8s23;s15s25;s9s14;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s32;/rC:.8707,-.4993,0;.8707,1.5185,0;7.0814,.2691,0;1.7371,0,0;1.7414,1.0089,0;5.8762,1.3659,0;;0,1.0089,0;7.8594,6.0611,0;8.3548,5.1924,0;6.751,1.8648,0;5.005,1.8683,0;5.8899,3.3722,0;6.766,4.8663,0;8.2739,6.9712,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;9.3486,5.0811,0;5.6422,-1.5875,0;10.0981,8.8875,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.9026,-.9145,0;9.6837,7.9774,0;7.4959,1.187,0;7.6787,4.4536,0;6.7524,2.8648,0;5.0162,2.8739,0;6.0805,.3798,0;3.4848,1.0014,0;5.8967,4.3721,0;7.6929,7.7851,0;-.8653,-.5013,0;-.8675,1.5063,0;9.2692,7.0673,0;6.8787,5.8644,0;.8712,-.9993,0;.8707,2.0185,0;7.329,-.1653,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;9.4042,5.578,0;9.2929,4.5842,0;9.8454,5.0255,0;5.9787,-1.2177,0;5.3057,-1.9573,0;6.012,-1.9241,0;10.5532,8.6802,0;9.6431,9.0947,0;10.3053,9.3425,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;4.5328,-.5779,0;4.5661,-1.2843,0;9.2286,8.1846,0;10.1387,7.7702,0;5.4653,4.6251,0;

Duplicates CHEMBL100723

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100723.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100723.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100723.sdf

Formula	C₂₅H₂₉N₇O₄S
MW	523.61
InChIKey	WPBJNPWTPNIZFT-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.06
logP	4.2493
PSA	144.76
MR	145.125
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.1262
PM7_Total_Energy_ev	-6121.07976
PM7_Electronic_Energy_ev	-57558.85462
PM7_Dipole_Debye	5.65741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	510.91
PM7_COSMO_Volue_cubic_ang	601.75
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	3.155518013245033
OPENEYE_Name	ethyl 2-[[6-[(2~{R})-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl]-7-ethyl-purin-2-yl]amino]-4-methyl-thiazole-5-carboxylate
SMILES	c1c2c(cc(c1OC)OC)CN(CC2)c3c4c(ncn4CC)nc(n3)Nc5nc(c(s5)C(=O)OCC)C
Canonical_SMILES	CCOC(=O)c1sc(nc1C)Nc1nc(N2CCc3c(C2)cc(c(c3)OC)OC)c2c(n1)ncn2CC
InChI	1/C25H29N7O4S/c1-6-31-13-26-21-19(31)22(32-9-8-15-10-17(34-4)18(35-5)11-16(15)12-32)29-24(28-21)30-25-27-14(3)20(37-25)23(33)36-7-2/h10-11,13H,6-9,12H2,1-5H3,(H,27,28,29,30)/f/h30H
InChI_3D	1S/C25H29N7O4S/c1-6-31-13-26-21-19(31)22(32-9-8-15-10-17(34-4)18(35-5)11-16(15)12-32)29-24(28-21)30-25-27-14(3)20(37-25)23(33)36-7-2/h10-11,13H,6-9,12H2,1-5H3,(H,27,28,29,30)
AuxInfo	1/1/N:20,21,19,22,23,24,25,16,18,1,2,17,3,10,4,5,7,8,6,9,11,12,15,13,14,26,27,28,29,32,30,31,33,34,35,36,37/F:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;;s1;s2d7;;d9;d6;s6;;;s9;s4;s5;s16;s10;;;;;s20;s21;d3s11;s10d14;s11d13;d12s13;s3s6s24;s12s17s18;s13s14;d15;s7s22;s8s23;s15s25;s9s14;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s32;/rC:.8707,-.4993,0;.8707,1.5185,0;7.0814,.2691,0;1.7371,0,0;1.7414,1.0089,0;5.8762,1.3659,0;;0,1.0089,0;7.8594,6.0611,0;8.3548,5.1924,0;6.751,1.8648,0;5.005,1.8683,0;5.8899,3.3722,0;6.766,4.8663,0;8.2739,6.9712,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;9.3486,5.0811,0;5.6422,-1.5875,0;10.0981,8.8875,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.9026,-.9145,0;9.6837,7.9774,0;7.4959,1.187,0;7.6787,4.4536,0;6.7524,2.8648,0;5.0162,2.8739,0;6.0805,.3798,0;3.4848,1.0014,0;5.8967,4.3721,0;7.6929,7.7851,0;-.8653,-.5013,0;-.8675,1.5063,0;9.2692,7.0673,0;6.8787,5.8644,0;.8712,-.9993,0;.8707,2.0185,0;7.329,-.1653,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;9.4042,5.578,0;9.2929,4.5842,0;9.8454,5.0255,0;5.9787,-1.2177,0;5.3057,-1.9573,0;6.012,-1.9241,0;10.5532,8.6802,0;9.6431,9.0947,0;10.3053,9.3425,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;4.5328,-.5779,0;4.5661,-1.2843,0;9.2286,8.1846,0;10.1387,7.7702,0;5.4653,4.6251,0;
Duplicates	CHEMBL100723
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100723.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100723.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100723.sdf