CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199966_t1 (2542962)

Formula C₁₉H₂₀N₄O

MW 320.39

InChIKey DKGXBNKMRCMUAS-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.125

PSA 62.19

MR 95.5724

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.81161

PM7_Total_Energy_ev -3642.38251

PM7_Electronic_Energy_ev -29006.93493

PM7_Dipole_Debye 5.33011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 339.18

PM7_COSMO_Volue_cubic_ang 378.76

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -4.5425

PM7_Electronigativity_ev 4.5425

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 2.5130077030812323

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

SMILES c1c2c(c(c3c1CCC3)Nc4cc5n([nH]4)c(=O)cc(n5)C)CCC2

Canonical_SMILES Cc1cc(=O)n2c(n1)cc([nH]2)Nc1c2CCCc2cc2c1CCC2

InChI 1/C19H20N4O/c1-11-8-18(24)23-17(20-11)10-16(22-23)21-19-14-6-2-4-12(14)9-13-5-3-7-15(13)19/h8-10,21-22H,2-7H2,1H3

InChI_3D 1S/C19H20N4O/c1-11-8-18(24)23-17(20-11)10-16(22-23)21-19-14-6-2-4-12(14)9-13-5-3-7-15(13)19/h8-10,21-22H,2-7H2,1H3

AuxInfo 1/0/N:19,17,18,13,14,15,16,10,1,2,11,3,4,5,6,8,9,12,7,22,23,20,21,24/E:(2,3)(4,5)(6,7)(12,13)(14,15)/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s3;d4;d5s6;d2;s2;;d10;s10;s3;s4;s5;s6;s13s15;s14s16;s11;s8;s9s12s20;d9s11;s7s8;d12;s1;s2;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s23;/rC:6.1629,-3.7619,0;2.6938,-1.3184,0;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;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,.311,0;1.736,0,0;.868,-1.5037,0;4.2858,-.5035,0;.868,1.5079,0;6.4111,-4.196,0;2.8483,-1.7939,0;-.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;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;2.8483,.7865,0;4.5358,-.0705,0;

Duplicates CHEMBL5199966_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199966_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199966_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199966_t1.sdf

Formula	C₁₉H₂₀N₄O
MW	320.39
InChIKey	DKGXBNKMRCMUAS-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.125
PSA	62.19
MR	95.5724
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.81161
PM7_Total_Energy_ev	-3642.38251
PM7_Electronic_Energy_ev	-29006.93493
PM7_Dipole_Debye	5.33011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	339.18
PM7_COSMO_Volue_cubic_ang	378.76
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-4.5425
PM7_Electronigativity_ev	4.5425
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	2.5130077030812323
OPENEYE_Name	2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-methyl-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one
SMILES	c1c2c(c(c3c1CCC3)Nc4cc5n([nH]4)c(=O)cc(n5)C)CCC2
Canonical_SMILES	Cc1cc(=O)n2c(n1)cc([nH]2)Nc1c2CCCc2cc2c1CCC2
InChI	1/C19H20N4O/c1-11-8-18(24)23-17(20-11)10-16(22-23)21-19-14-6-2-4-12(14)9-13-5-3-7-15(13)19/h8-10,21-22H,2-7H2,1H3
InChI_3D	1S/C19H20N4O/c1-11-8-18(24)23-17(20-11)10-16(22-23)21-19-14-6-2-4-12(14)9-13-5-3-7-15(13)19/h8-10,21-22H,2-7H2,1H3
AuxInfo	1/0/N:19,17,18,13,14,15,16,10,1,2,11,3,4,5,6,8,9,12,7,22,23,20,21,24/E:(2,3)(4,5)(6,7)(12,13)(14,15)/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s3;d4;d5s6;d2;s2;;d10;s10;s3;s4;s5;s6;s13s15;s14s16;s11;s8;s9s12s20;d9s11;s7s8;d12;s1;s2;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s23;/rC:6.1629,-3.7619,0;2.6938,-1.3184,0;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;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,.311,0;1.736,0,0;.868,-1.5037,0;4.2858,-.5035,0;.868,1.5079,0;6.4111,-4.196,0;2.8483,-1.7939,0;-.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;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;2.8483,.7865,0;4.5358,-.0705,0;
Duplicates	CHEMBL5199966_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199966_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199966_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199966_t1.sdf