CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108896_p7_t0 (9520)

Formula C₂₀H₂₈N₅O₂

MW 370.47

InChIKey BYERQPSECPGQQX-BQBHNINWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.5935

PSA 102.88

MR 114.259

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.42125

PM7_Total_Energy_ev -4351.42071

PM7_Electronic_Energy_ev -37384.49139

PM7_Dipole_Debye 9.36848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.842

PM7_LUMO_Energy_ev -4.366

PM7_COSMO_Area_square_ang 378.91

PM7_COSMO_Volue_cubic_ang 434.06

PM7_Electron_Affinity_ev 4.366

PM7_Ionization_Energy_ev 11.842

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -8.104

PM7_Electronigativity_ev 8.104

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 8.784753344034243

OPENEYE_Name ethyl ~{N}-[3-(1-adamantyl)-5-amino-1,2-dihydropyrido[3,4-b]pyrazin-6-ium-7-yl]carbamate

SMILES c1c2c(c([nH+]c1NC(=O)OCC)N)N=C(CN2)C34CC5CC(C3)CC(C5)C4

Canonical_SMILES CCOC(=O)Nc1cc2NCC(=Nc2c([nH+]1)N)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C20H27N5O2/c1-2-27-19(26)25-16-6-14-17(18(21)24-16)23-15(10-22-14)20-7-11-3-12(8-20)5-13(4-11)9-20/h6,11-13,22H,2-5,7-10H2,1H3,(H3,21,24,25,26)/p+1/fC20H28N5O2/h24-25H,21H2/q+1

InChI_3D 1S/C20H27N5O2/c1-2-27-19(26)25-16-6-14-17(18(21)24-16)23-15(10-22-14)20-7-11-3-12(8-20)5-13(4-11)9-20/h6,11-13,22H,2-5,7-10H2,1H3,(H3,21,24,25,26)/p+1/t11-,12+,13-,20-

AuxInfo 1/1/N:19,20,9,10,11,1,12,13,14,8,15,16,17,3,6,4,2,5,7,18,24,23,22,21,25,26,27/E:(3,4,5)(7,8,9)(11,12,13)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;;;s6;;;;;;;s9s10s12;s9s11s13;s10s11s14;s6s12s13s14;;s19;d4s5;s2d6;s3s8;s5;s4s7;d7;s7s20;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s23;s24;s24;s25;s21;/rC:-2.6056,.5056,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;-3.4735,-.0022,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-4.3439,1.4953,0;;2.6746,-4.5524,0;3.7422,-2.7912,0;3.0342,-2.714,0;1.9294,-2.9419,0;1.3544,-2.8776,0;2.3437,-1.2055,0;2.9208,-3.4766,0;2.2854,-3.3768,0;3.2906,-1.7289,0;1.5167,-1.8809,0;-5.2171,3.9928,0;-5.2142,2.9928,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-.8723,.5045,0;-2.6059,-2.5057,0;-4.341,.4953,0;-3.4793,1.9978,0;-5.2113,1.9928,0;-2.6056,1.0056,0;.171,.4698,0;.4925,-.0865,0;3.0964,-4.8209,0;2.2802,-4.8596,0;4.181,-2.5515,0;4.0235,-3.2045,0;3.5329,-2.6782,0;3.2281,-3.1749,0;1.8271,-3.4314,0;1.4311,-2.9831,0;1.168,-3.3416,0;.8727,-2.7434,0;1.9809,-.8615,0;2.639,-.8021,0;3.347,-3.738,0;1.9027,-3.6986,0;3.6619,-1.394,0;-5.7171,3.9913,0;-4.7171,3.9942,0;-5.2186,4.4928,0;-4.7142,2.9942,0;-5.7142,2.9913,0;-.8736,1.0045,0;-2.173,-2.7558,0;-3.039,-2.7556,0;-4.7733,.244,0;-3.9062,-1.2585,0;

Duplicates CHEMBL108896_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108896_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108896_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108896_p7_t0.sdf

Formula	C₂₀H₂₈N₅O₂
MW	370.47
InChIKey	BYERQPSECPGQQX-BQBHNINWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.5935
PSA	102.88
MR	114.259
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.42125
PM7_Total_Energy_ev	-4351.42071
PM7_Electronic_Energy_ev	-37384.49139
PM7_Dipole_Debye	9.36848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.842
PM7_LUMO_Energy_ev	-4.366
PM7_COSMO_Area_square_ang	378.91
PM7_COSMO_Volue_cubic_ang	434.06
PM7_Electron_Affinity_ev	4.366
PM7_Ionization_Energy_ev	11.842
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-8.104
PM7_Electronigativity_ev	8.104
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	8.784753344034243
OPENEYE_Name	ethyl ~{N}-[3-(1-adamantyl)-5-amino-1,2-dihydropyrido[3,4-b]pyrazin-6-ium-7-yl]carbamate
SMILES	c1c2c(c([nH+]c1NC(=O)OCC)N)N=C(CN2)C34CC5CC(C3)CC(C5)C4
Canonical_SMILES	CCOC(=O)Nc1cc2NCC(=Nc2c([nH+]1)N)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C20H27N5O2/c1-2-27-19(26)25-16-6-14-17(18(21)24-16)23-15(10-22-14)20-7-11-3-12(8-20)5-13(4-11)9-20/h6,11-13,22H,2-5,7-10H2,1H3,(H3,21,24,25,26)/p+1/fC20H28N5O2/h24-25H,21H2/q+1
InChI_3D	1S/C20H27N5O2/c1-2-27-19(26)25-16-6-14-17(18(21)24-16)23-15(10-22-14)20-7-11-3-12(8-20)5-13(4-11)9-20/h6,11-13,22H,2-5,7-10H2,1H3,(H3,21,24,25,26)/p+1/t11-,12+,13-,20-
AuxInfo	1/1/N:19,20,9,10,11,1,12,13,14,8,15,16,17,3,6,4,2,5,7,18,24,23,22,21,25,26,27/E:(3,4,5)(7,8,9)(11,12,13)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;;;s6;;;;;;;s9s10s12;s9s11s13;s10s11s14;s6s12s13s14;;s19;d4s5;s2d6;s3s8;s5;s4s7;d7;s7s20;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s23;s24;s24;s25;s21;/rC:-2.6056,.5056,0;-1.7364,-1.0079,0;-1.7377,-.0022,0;-3.4735,-.0022,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-4.3439,1.4953,0;;2.6746,-4.5524,0;3.7422,-2.7912,0;3.0342,-2.714,0;1.9294,-2.9419,0;1.3544,-2.8776,0;2.3437,-1.2055,0;2.9208,-3.4766,0;2.2854,-3.3768,0;3.2906,-1.7289,0;1.5167,-1.8809,0;-5.2171,3.9928,0;-5.2142,2.9928,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-.8723,.5045,0;-2.6059,-2.5057,0;-4.341,.4953,0;-3.4793,1.9978,0;-5.2113,1.9928,0;-2.6056,1.0056,0;.171,.4698,0;.4925,-.0865,0;3.0964,-4.8209,0;2.2802,-4.8596,0;4.181,-2.5515,0;4.0235,-3.2045,0;3.5329,-2.6782,0;3.2281,-3.1749,0;1.8271,-3.4314,0;1.4311,-2.9831,0;1.168,-3.3416,0;.8727,-2.7434,0;1.9809,-.8615,0;2.639,-.8021,0;3.347,-3.738,0;1.9027,-3.6986,0;3.6619,-1.394,0;-5.7171,3.9913,0;-4.7171,3.9942,0;-5.2186,4.4928,0;-4.7142,2.9942,0;-5.7142,2.9913,0;-.8736,1.0045,0;-2.173,-2.7558,0;-3.039,-2.7556,0;-4.7733,.244,0;-3.9062,-1.2585,0;
Duplicates	CHEMBL108896_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108896_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108896_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108896_p7_t0.sdf