CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186834_t0 (2528700)

Formula C₂₄H₂₃N₅O

MW 397.48

InChIKey VBZWSSMQKISXSU-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 3.8024

PSA 75.08

MR 117.854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.78323

PM7_Total_Energy_ev -4482.82872

PM7_Electronic_Energy_ev -38567.44701

PM7_Dipole_Debye 6.60528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.167

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 415.17

PM7_COSMO_Volue_cubic_ang 469.4

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 8.167

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -4.371

PM7_Electronigativity_ev 4.371

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 2.5165491306638565

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

SMILES c1ccc(cc1)Cc2cc(=O)n3c([nH]2)nc(n3)Nc4c5c(cc6c4CCC6)CCC5

Canonical_SMILES O=c1cc(Cc2ccccc2)[nH]c2n1nc(n2)Nc1c2CCCc2cc2c1CCC2

InChI 1/C24H23N5O/c30-21-14-18(12-15-6-2-1-3-7-15)25-24-27-23(28-29(21)24)26-22-19-10-4-8-16(19)13-17-9-5-11-20(17)22/h1-3,6-7,13-14H,4-5,8-12H2,(H2,25,26,27,28)/f/h25-26H

InChI_3D 1S/C24H23N5O/c30-21-14-18(12-15-6-2-1-3-7-15)25-24-27-23(28-29(21)24)26-22-19-10-4-8-16(19)13-17-9-5-11-20(17)22/h1-3,6-7,13-14H,4-5,8-12H2,(H2,25,26,27,28)

AuxInfo 1/1/N:1,2,3,22,23,4,5,18,19,20,21,24,6,15,11,7,8,16,9,10,17,12,13,14,28,29,25,26,27,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(19,20)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;s7;d8;d4s5;d9s10;;;;d15;s15;s7;s8;s9;s10;s18s20;s19s21;s11s16;s13d14;d13;s14s17s26;s14s16;s12s13;d17;s1;s2;s3;s4;s5;s6;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;/rC:-3.4703,-3.0159,0;-3.4746,-2.0158,0;-2.605,-3.5172,0;-2.6048,-1.512,0;-1.7352,-3.0134,0;6.1629,-3.7619,0;6.6647,-2.8943,0;5.1579,-3.7541,0;6.1609,-2.018,0;4.659,-2.8864,0;-1.7306,-2.0082,0;5.1609,-2.019,0;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;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;.868,-1.5037,0;4.2858,-.5035,0;.868,1.5079,0;-3.903,-3.2665,0;-3.9083,-1.7671,0;-2.605,-4.0172,0;-2.607,-1.012,0;-1.3025,-3.264,0;6.4111,-4.196,0;-.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;.8677,-2.0037,0;4.5358,-.0705,0;

Duplicates CHEMBL5186834_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186834_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186834_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186834_t0.sdf

Formula	C₂₄H₂₃N₅O
MW	397.48
InChIKey	VBZWSSMQKISXSU-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	3.8024
PSA	75.08
MR	117.854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.78323
PM7_Total_Energy_ev	-4482.82872
PM7_Electronic_Energy_ev	-38567.44701
PM7_Dipole_Debye	6.60528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.167
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	415.17
PM7_COSMO_Volue_cubic_ang	469.4
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	8.167
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-4.371
PM7_Electronigativity_ev	4.371
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	2.5165491306638565
OPENEYE_Name	5-benzyl-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILES	c1ccc(cc1)Cc2cc(=O)n3c([nH]2)nc(n3)Nc4c5c(cc6c4CCC6)CCC5
Canonical_SMILES	O=c1cc(Cc2ccccc2)[nH]c2n1nc(n2)Nc1c2CCCc2cc2c1CCC2
InChI	1/C24H23N5O/c30-21-14-18(12-15-6-2-1-3-7-15)25-24-27-23(28-29(21)24)26-22-19-10-4-8-16(19)13-17-9-5-11-20(17)22/h1-3,6-7,13-14H,4-5,8-12H2,(H2,25,26,27,28)/f/h25-26H
InChI_3D	1S/C24H23N5O/c30-21-14-18(12-15-6-2-1-3-7-15)25-24-27-23(28-29(21)24)26-22-19-10-4-8-16(19)13-17-9-5-11-20(17)22/h1-3,6-7,13-14H,4-5,8-12H2,(H2,25,26,27,28)
AuxInfo	1/1/N:1,2,3,22,23,4,5,18,19,20,21,24,6,15,11,7,8,16,9,10,17,12,13,14,28,29,25,26,27,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(19,20)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;s7;d8;d4s5;d9s10;;;;d15;s15;s7;s8;s9;s10;s18s20;s19s21;s11s16;s13d14;d13;s14s17s26;s14s16;s12s13;d17;s1;s2;s3;s4;s5;s6;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;/rC:-3.4703,-3.0159,0;-3.4746,-2.0158,0;-2.605,-3.5172,0;-2.6048,-1.512,0;-1.7352,-3.0134,0;6.1629,-3.7619,0;6.6647,-2.8943,0;5.1579,-3.7541,0;6.1609,-2.018,0;4.659,-2.8864,0;-1.7306,-2.0082,0;5.1609,-2.019,0;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;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;.868,-1.5037,0;4.2858,-.5035,0;.868,1.5079,0;-3.903,-3.2665,0;-3.9083,-1.7671,0;-2.605,-4.0172,0;-2.607,-1.012,0;-1.3025,-3.264,0;6.4111,-4.196,0;-.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;.8677,-2.0037,0;4.5358,-.0705,0;
Duplicates	CHEMBL5186834_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186834_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186834_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186834_t0.sdf