CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185377_t0 (2527161)

Formula C₂₂H₂₃N₇O

MW 401.47

InChIKey SPXYTUOPATVEKS-XBXBPLPCNA-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 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.5359

PSA 92.9

MR 114.901

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.89064

PM7_Total_Energy_ev -4609.17961

PM7_Electronic_Energy_ev -39833.71787

PM7_Dipole_Debye 3.07209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.25

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 407.81

PM7_COSMO_Volue_cubic_ang 468.97

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.25

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -4.4975

PM7_Electronigativity_ev 4.4975

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 2.6952040306462357

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

SMILES c1c2c(c(c3c1CCC3)Nc4nc5n(n4)c(=O)cc([nH]5)Cc6cncn6C)CCC2

Canonical_SMILES Cn1cncc1Cc1cc(=O)n2c([nH]1)nc(n2)Nc1c2CCCc2cc2c1CCC2

InChI 1/C22H23N7O/c1-28-12-23-11-16(28)9-15-10-19(30)29-22(24-15)26-21(27-29)25-20-17-6-2-4-13(17)8-14-5-3-7-18(14)20/h8,10-12H,2-7,9H2,1H3,(H2,24,25,26,27)/f/h24-25H

InChI_3D 1S/C22H23N7O/c1-28-12-23-11-16(28)9-15-10-19(30)29-22(24-15)26-21(27-29)25-20-17-6-2-4-13(17)8-14-5-3-7-18(14)20/h8,10-12H,2-7,9H2,1H3,(H2,24,25,26,27)

AuxInfo 1/1/N:21,19,20,15,16,17,18,1,22,12,2,3,4,5,13,9,6,7,14,8,10,11,23,28,29,24,25,26,27,30/E:(2,3)(4,5)(6,7)(13,14)(17,18)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;s4;d5;d6s7;d2;;;;d12;s12;s4;s5;s6;s7;s15s17;s16s18;;s9s13;s2d3;s10d11;d10;s3s9s21;s11s14s25;s11s13;s8s10;d14;s1;s2;s3;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s28;s29;/rC:6.1629,-3.7619,0;-2.6436,-1.6,0;-2.8131,-3.2129,0;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;-1.0859,-3.6707,0;-.8653,-1.507,0;-3.3129,-2.3448,0;2.6938,-1.3184,0;2.6938,.311,0;-1.8308,-3.0035,0;1.736,0,0;.868,-1.5037,0;4.2858,-.5035,0;.868,1.5079,0;6.4111,-4.196,0;-2.7474,-1.1109,0;-3.0167,-3.6696,0;-.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;-1.4196,-4.0431,0;-.7523,-3.2983,0;-.7135,-4.0043,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;.8677,-2.0037,0;4.5358,-.0705,0;

Duplicates CHEMBL5185377_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185377_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185377_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185377_t0.sdf

Formula	C₂₂H₂₃N₇O
MW	401.47
InChIKey	SPXYTUOPATVEKS-XBXBPLPCNA-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	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.5359
PSA	92.9
MR	114.901
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.89064
PM7_Total_Energy_ev	-4609.17961
PM7_Electronic_Energy_ev	-39833.71787
PM7_Dipole_Debye	3.07209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.25
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	407.81
PM7_COSMO_Volue_cubic_ang	468.97
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.25
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-4.4975
PM7_Electronigativity_ev	4.4975
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	2.6952040306462357
OPENEYE_Name	2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[(3-methylimidazol-4-yl)methyl]-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILES	c1c2c(c(c3c1CCC3)Nc4nc5n(n4)c(=O)cc([nH]5)Cc6cncn6C)CCC2
Canonical_SMILES	Cn1cncc1Cc1cc(=O)n2c([nH]1)nc(n2)Nc1c2CCCc2cc2c1CCC2
InChI	1/C22H23N7O/c1-28-12-23-11-16(28)9-15-10-19(30)29-22(24-15)26-21(27-29)25-20-17-6-2-4-13(17)8-14-5-3-7-18(14)20/h8,10-12H,2-7,9H2,1H3,(H2,24,25,26,27)/f/h24-25H
InChI_3D	1S/C22H23N7O/c1-28-12-23-11-16(28)9-15-10-19(30)29-22(24-15)26-21(27-29)25-20-17-6-2-4-13(17)8-14-5-3-7-18(14)20/h8,10-12H,2-7,9H2,1H3,(H2,24,25,26,27)
AuxInfo	1/1/N:21,19,20,15,16,17,18,1,22,12,2,3,4,5,13,9,6,7,14,8,10,11,23,28,29,24,25,26,27,30/E:(2,3)(4,5)(6,7)(13,14)(17,18)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;s4;d5;d6s7;d2;;;;d12;s12;s4;s5;s6;s7;s15s17;s16s18;;s9s13;s2d3;s10d11;d10;s3s9s21;s11s14s25;s11s13;s8s10;d14;s1;s2;s3;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s28;s29;/rC:6.1629,-3.7619,0;-2.6436,-1.6,0;-2.8131,-3.2129,0;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;-1.0859,-3.6707,0;-.8653,-1.507,0;-3.3129,-2.3448,0;2.6938,-1.3184,0;2.6938,.311,0;-1.8308,-3.0035,0;1.736,0,0;.868,-1.5037,0;4.2858,-.5035,0;.868,1.5079,0;6.4111,-4.196,0;-2.7474,-1.1109,0;-3.0167,-3.6696,0;-.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;-1.4196,-4.0431,0;-.7523,-3.2983,0;-.7135,-4.0043,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;.8677,-2.0037,0;4.5358,-.0705,0;
Duplicates	CHEMBL5185377_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185377_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185377_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185377_t0.sdf