CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199966_t0 (2542961)

Formula C₁₉H₂₀N₄O

MW 320.39

InChIKey SDIINVMYOGPUTN-PKSOQXRJNA-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 2

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 51.19427

PM7_Total_Energy_ev -3642.68067

PM7_Electronic_Energy_ev -28841.39395

PM7_Dipole_Debye 7.90747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.003

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 340.33

PM7_COSMO_Volue_cubic_ang 379.14

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 8.003

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -4.169

PM7_Electronigativity_ev 4.169

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 2.2666354981742307

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

SMILES c1c2c(c(c3c1CCC3)Nc4cc5n(n4)c(=O)cc([nH]5)C)CCC2

Canonical_SMILES Cc1cc(=O)n2c([nH]1)cc(n2)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/h8-10,20H,2-7H2,1H3,(H,21,22)/f/h21H

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/h8-10,20H,2-7H2,1H3,(H,21,22)

AuxInfo 1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s3;d4;d5s6;s2;d2;;d10;s10;s3;s4;s5;s6;s13s15;s14s16;s11;d8;s9s12s20;s9s11;s7s8;d12;s1;s2;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s22;s23;/rC:6.1629,-2.7561,0;2.6938,1.3168,0;6.6647,-1.8885,0;5.1579,-2.7483,0;6.1609,-1.0122,0;4.659,-1.8806,0;5.1609,-1.0132,0;3.2858,.5022,0;1.736,1.0058,0;;0,1.0058,0;.868,-.4979,0;7.6537,-1.6802,0;4.4866,-3.4908,0;6.8387,-.2625,0;3.6797,-2.0868,0;7.7613,-.6751,0;3.5731,-3.0821,0;-.8675,1.5033,0;2.6938,-.3126,0;1.736,-.0013,0;.868,1.5137,0;4.2858,.5023,0;.8674,-1.4979,0;6.4111,-3.1902,0;2.8483,1.7923,0;-.4327,-.2506,0;8.1537,-1.6811,0;7.705,-2.1776,0;4.8905,-3.7855,0;4.2358,-3.9233,0;6.4348,.0322,0;7.0895,.1701,0;3.1797,-2.0858,0;3.6284,-1.5894,0;7.9166,-.1998,0;8.2501,-.7799,0;3.4177,-3.5574,0;3.0842,-2.9772,0;-1.1162,1.0695,0;-1.3012,1.752,0;-.6187,1.937,0;.868,2.0137,0;4.5358,.9353,0;

Duplicates CHEMBL5199966_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199966_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199966_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199966_t0.sdf

Formula	C₁₉H₂₀N₄O
MW	320.39
InChIKey	SDIINVMYOGPUTN-PKSOQXRJNA-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	2
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	51.19427
PM7_Total_Energy_ev	-3642.68067
PM7_Electronic_Energy_ev	-28841.39395
PM7_Dipole_Debye	7.90747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.003
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	340.33
PM7_COSMO_Volue_cubic_ang	379.14
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	8.003
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-4.169
PM7_Electronigativity_ev	4.169
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	2.2666354981742307
OPENEYE_Name	2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-methyl-4~{H}-pyrazolo[1,5-a]pyrimidin-7-one
SMILES	c1c2c(c(c3c1CCC3)Nc4cc5n(n4)c(=O)cc([nH]5)C)CCC2
Canonical_SMILES	Cc1cc(=O)n2c([nH]1)cc(n2)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/h8-10,20H,2-7H2,1H3,(H,21,22)/f/h21H
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/h8-10,20H,2-7H2,1H3,(H,21,22)
AuxInfo	1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s3;d4;d5s6;s2;d2;;d10;s10;s3;s4;s5;s6;s13s15;s14s16;s11;d8;s9s12s20;s9s11;s7s8;d12;s1;s2;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s22;s23;/rC:6.1629,-2.7561,0;2.6938,1.3168,0;6.6647,-1.8885,0;5.1579,-2.7483,0;6.1609,-1.0122,0;4.659,-1.8806,0;5.1609,-1.0132,0;3.2858,.5022,0;1.736,1.0058,0;;0,1.0058,0;.868,-.4979,0;7.6537,-1.6802,0;4.4866,-3.4908,0;6.8387,-.2625,0;3.6797,-2.0868,0;7.7613,-.6751,0;3.5731,-3.0821,0;-.8675,1.5033,0;2.6938,-.3126,0;1.736,-.0013,0;.868,1.5137,0;4.2858,.5023,0;.8674,-1.4979,0;6.4111,-3.1902,0;2.8483,1.7923,0;-.4327,-.2506,0;8.1537,-1.6811,0;7.705,-2.1776,0;4.8905,-3.7855,0;4.2358,-3.9233,0;6.4348,.0322,0;7.0895,.1701,0;3.1797,-2.0858,0;3.6284,-1.5894,0;7.9166,-.1998,0;8.2501,-.7799,0;3.4177,-3.5574,0;3.0842,-2.9772,0;-1.1162,1.0695,0;-1.3012,1.752,0;-.6187,1.937,0;.868,2.0137,0;4.5358,.9353,0;
Duplicates	CHEMBL5199966_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199966_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199966_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199966_t0.sdf