CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199318_t1 (2542275)

Formula C₂₂H₂₁N₇O

MW 399.45

InChIKey FCLMDCIKHLRHHE-SKKVRFOWNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.5924

PSA 100.86

MR 113.444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.59145

PM7_Total_Energy_ev -4581.75466

PM7_Electronic_Energy_ev -38983.09748

PM7_Dipole_Debye 5.09341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 406.46

PM7_COSMO_Volue_cubic_ang 459.6

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 2.9136796950629233

OPENEYE_Name 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(pyrimidin-2-ylmethyl)-1~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

SMILES c1cnc(nc1)Cc2cc(=O)n3c(n2)nc([nH]3)Nc4c5c(cc6c4CCC6)CCC5

Canonical_SMILES O=c1cc(Cc2ncccn2)nc2n1[nH]c(n2)Nc1c2CCCc2cc2c1CCC2

InChI 1/C22H21N7O/c30-19-12-15(11-18-23-8-3-9-24-18)25-22-27-21(28-29(19)22)26-20-16-6-1-4-13(16)10-14-5-2-7-17(14)20/h3,8-10,12H,1-2,4-7,11H2,(H2,25,26,27,28)/f/h26,28H

InChI_3D 1S/C22H21N7O/c30-19-12-15(11-18-23-8-3-9-24-18)25-22-27-21(28-29(19)22)26-20-16-6-1-4-13(16)10-14-5-2-7-17(14)20/h3,8-10,12H,1-2,4-7,11H2,(H2,25,26,27,28)

AuxInfo 1/1/N:20,21,1,16,17,18,19,3,4,2,22,13,5,6,14,7,8,10,15,9,11,12,23,24,28,29,25,26,27,30/E:(1,2)(4,5)(6,7)(8,9)(13,14)(16,17)(23,24)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s5;d6;d7s8;;;;;d13;s13;s5;s6;s7;s8;s16s18;s17s19;s10s14;s3d10;d4s10;d11s12;s11;s12s15s26;d12s14;s9s11;d15;s1;s2;s3;s4;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s29;/rC:-3.4611,-3.0208,0;6.1629,-3.7619,0;-3.4654,-2.0157,0;-2.5916,-3.5146,0;6.6647,-2.8943,0;5.1579,-3.7541,0;6.1609,-2.018,0;4.659,-2.8864,0;5.1609,-2.019,0;-1.7306,-2.0082,0;3.2858,-.5036,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;7.6537,-2.686,0;4.4866,-4.4966,0;6.8387,-1.2683,0;3.6797,-3.0926,0;7.7613,-1.6809,0;3.5731,-4.0879,0;-.8653,-1.507,0;-2.6002,-1.5045,0;-1.7263,-3.0133,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;.868,-1.5037,0;4.2858,-.5035,0;.868,1.5079,0;-3.8927,-3.2732,0;6.4111,-4.196,0;-3.9002,-1.7688,0;-2.5894,-4.0146,0;-.4337,.2487,0;8.1537,-2.687,0;7.705,-3.1834,0;4.8905,-4.7913,0;4.2358,-4.9291,0;6.4348,-.9736,0;7.0895,-.8357,0;3.1797,-3.0916,0;3.6284,-2.5952,0;7.9166,-1.2056,0;8.2501,-1.7857,0;3.4177,-4.5632,0;3.0842,-3.983,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;2.8483,.7865,0;4.5358,-.0705,0;

Duplicates CHEMBL5199318_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199318_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199318_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199318_t1.sdf

Formula	C₂₂H₂₁N₇O
MW	399.45
InChIKey	FCLMDCIKHLRHHE-SKKVRFOWNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.5924
PSA	100.86
MR	113.444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.59145
PM7_Total_Energy_ev	-4581.75466
PM7_Electronic_Energy_ev	-38983.09748
PM7_Dipole_Debye	5.09341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	406.46
PM7_COSMO_Volue_cubic_ang	459.6
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	2.9136796950629233
OPENEYE_Name	2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(pyrimidin-2-ylmethyl)-1~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILES	c1cnc(nc1)Cc2cc(=O)n3c(n2)nc([nH]3)Nc4c5c(cc6c4CCC6)CCC5
Canonical_SMILES	O=c1cc(Cc2ncccn2)nc2n1[nH]c(n2)Nc1c2CCCc2cc2c1CCC2
InChI	1/C22H21N7O/c30-19-12-15(11-18-23-8-3-9-24-18)25-22-27-21(28-29(19)22)26-20-16-6-1-4-13(16)10-14-5-2-7-17(14)20/h3,8-10,12H,1-2,4-7,11H2,(H2,25,26,27,28)/f/h26,28H
InChI_3D	1S/C22H21N7O/c30-19-12-15(11-18-23-8-3-9-24-18)25-22-27-21(28-29(19)22)26-20-16-6-1-4-13(16)10-14-5-2-7-17(14)20/h3,8-10,12H,1-2,4-7,11H2,(H2,25,26,27,28)
AuxInfo	1/1/N:20,21,1,16,17,18,19,3,4,2,22,13,5,6,14,7,8,10,15,9,11,12,23,24,28,29,25,26,27,30/E:(1,2)(4,5)(6,7)(8,9)(13,14)(16,17)(23,24)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s5;d6;d7s8;;;;;d13;s13;s5;s6;s7;s8;s16s18;s17s19;s10s14;s3d10;d4s10;d11s12;s11;s12s15s26;d12s14;s9s11;d15;s1;s2;s3;s4;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s29;/rC:-3.4611,-3.0208,0;6.1629,-3.7619,0;-3.4654,-2.0157,0;-2.5916,-3.5146,0;6.6647,-2.8943,0;5.1579,-3.7541,0;6.1609,-2.018,0;4.659,-2.8864,0;5.1609,-2.019,0;-1.7306,-2.0082,0;3.2858,-.5036,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;7.6537,-2.686,0;4.4866,-4.4966,0;6.8387,-1.2683,0;3.6797,-3.0926,0;7.7613,-1.6809,0;3.5731,-4.0879,0;-.8653,-1.507,0;-2.6002,-1.5045,0;-1.7263,-3.0133,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;.868,-1.5037,0;4.2858,-.5035,0;.868,1.5079,0;-3.8927,-3.2732,0;6.4111,-4.196,0;-3.9002,-1.7688,0;-2.5894,-4.0146,0;-.4337,.2487,0;8.1537,-2.687,0;7.705,-3.1834,0;4.8905,-4.7913,0;4.2358,-4.9291,0;6.4348,-.9736,0;7.0895,-.8357,0;3.1797,-3.0916,0;3.6284,-2.5952,0;7.9166,-1.2056,0;8.2501,-1.7857,0;3.4177,-4.5632,0;3.0842,-3.983,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;2.8483,.7865,0;4.5358,-.0705,0;
Duplicates	CHEMBL5199318_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199318_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199318_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199318_t1.sdf