CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195258 (2537953)

Formula C₁₆H₁₇N₅O₂

MW 311.34

InChIKey ZYHIVRBEMVQKRA-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.9998

PSA 88.91

MR 88.1369

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.32419

PM7_Total_Energy_ev -3714.69597

PM7_Electronic_Energy_ev -26784.71118

PM7_Dipole_Debye 4.92986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 333.36

PM7_COSMO_Volue_cubic_ang 361.71

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 2.7915145127850725

OPENEYE_Name ~{N}-[4-[(7~{R})-7-methyl-4-oxo-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrazin-2-yl]-2-pyridyl]cyclopropanecarboxamide

SMILES c1cnc(cc1c2cc3n(n2)C(CNC3=O)C)NC(=O)C4CC4

Canonical_SMILES O=C(C1CC1)Nc1nccc(c1)c1nn2c(c1)C(=O)NC[C@H]2C

InChI 1/C16H17N5O2/c1-9-8-18-16(23)13-7-12(20-21(9)13)11-4-5-17-14(6-11)19-15(22)10-2-3-10/h4-7,9-10H,2-3,8H2,1H3,(H,18,23)(H,17,19,22)/f/h18-19H

InChI_3D 1S/C16H17N5O2/c1-9-8-18-16(23)13-7-12(20-21(9)13)11-4-5-17-14(6-11)19-15(22)10-2-3-10/h4-7,9-10H,2-3,8H2,1H3,(H,18,23)(H,17,19,22)/t9-/m1/s1

AuxInfo 1/1/N:16,11,12,1,4,2,3,13,15,14,5,6,7,8,10,9,17,20,21,18,19,23,22/E:(2,3)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;;d1;s1d2;s3s5;d3;s2;s7;;;s11;;s10s11s12;s13;s15;s4d8;d6;s7s15s18;s9s13;s8s10;d9;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s20;s21;/rC:4.7832,.364,0;4.7834,-1.371,0;2.6938,-1.3184,0;5.7884,.364,0;4.2858,-.5035,0;3.2858,-.5036,0;1.736,-1.0071,0;5.7886,-1.371,0;.868,-1.5037,0;7.286,-2.2413,0;8.7262,-2.7695,0;8.5501,-3.7539,0;;7.7835,-3.1088,0;.868,.5079,0;1.5123,1.2727,0;6.2962,-.5034,0;2.6938,.311,0;1.736,0,0;0,-1.0058,0;6.286,-2.2384,0;.8674,-2.5037,0;7.7885,-1.3767,0;4.5326,.7966,0;4.5327,-1.8037,0;2.8483,-1.7939,0;6.0371,.7978,0;9.2262,-2.771,0;8.641,-2.2768,0;8.2993,-4.1865,0;9.0196,-3.9259,0;-.4922,-.0878,0;-.1728,.4692,0;7.3998,-3.4293,0;.5459,.8903,0;1.1299,1.5948,0;1.8947,.9506,0;1.8344,1.6551,0;-.4327,-1.2564,0;6.0348,-2.6707,0;

Duplicates CHEMBL5195258

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195258.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195258.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195258.sdf

Formula	C₁₆H₁₇N₅O₂
MW	311.34
InChIKey	ZYHIVRBEMVQKRA-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.9998
PSA	88.91
MR	88.1369
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.32419
PM7_Total_Energy_ev	-3714.69597
PM7_Electronic_Energy_ev	-26784.71118
PM7_Dipole_Debye	4.92986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	333.36
PM7_COSMO_Volue_cubic_ang	361.71
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	2.7915145127850725
OPENEYE_Name	~{N}-[4-[(7~{R})-7-methyl-4-oxo-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrazin-2-yl]-2-pyridyl]cyclopropanecarboxamide
SMILES	c1cnc(cc1c2cc3n(n2)C(CNC3=O)C)NC(=O)C4CC4
Canonical_SMILES	O=C(C1CC1)Nc1nccc(c1)c1nn2c(c1)C(=O)NC[C@H]2C
InChI	1/C16H17N5O2/c1-9-8-18-16(23)13-7-12(20-21(9)13)11-4-5-17-14(6-11)19-15(22)10-2-3-10/h4-7,9-10H,2-3,8H2,1H3,(H,18,23)(H,17,19,22)/f/h18-19H
InChI_3D	1S/C16H17N5O2/c1-9-8-18-16(23)13-7-12(20-21(9)13)11-4-5-17-14(6-11)19-15(22)10-2-3-10/h4-7,9-10H,2-3,8H2,1H3,(H,18,23)(H,17,19,22)/t9-/m1/s1
AuxInfo	1/1/N:16,11,12,1,4,2,3,13,15,14,5,6,7,8,10,9,17,20,21,18,19,23,22/E:(2,3)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;;d1;s1d2;s3s5;d3;s2;s7;;;s11;;s10s11s12;s13;s15;s4d8;d6;s7s15s18;s9s13;s8s10;d9;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s20;s21;/rC:4.7832,.364,0;4.7834,-1.371,0;2.6938,-1.3184,0;5.7884,.364,0;4.2858,-.5035,0;3.2858,-.5036,0;1.736,-1.0071,0;5.7886,-1.371,0;.868,-1.5037,0;7.286,-2.2413,0;8.7262,-2.7695,0;8.5501,-3.7539,0;;7.7835,-3.1088,0;.868,.5079,0;1.5123,1.2727,0;6.2962,-.5034,0;2.6938,.311,0;1.736,0,0;0,-1.0058,0;6.286,-2.2384,0;.8674,-2.5037,0;7.7885,-1.3767,0;4.5326,.7966,0;4.5327,-1.8037,0;2.8483,-1.7939,0;6.0371,.7978,0;9.2262,-2.771,0;8.641,-2.2768,0;8.2993,-4.1865,0;9.0196,-3.9259,0;-.4922,-.0878,0;-.1728,.4692,0;7.3998,-3.4293,0;.5459,.8903,0;1.1299,1.5948,0;1.8947,.9506,0;1.8344,1.6551,0;-.4327,-1.2564,0;6.0348,-2.6707,0;
Duplicates	CHEMBL5195258
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195258.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195258.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195258.sdf