CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189929 (2532073)

Formula C₁₈H₁₇N₅O₂

MW 335.36

InChIKey QYLLLDMSNDUFCT-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 3.229

PSA 113.16

MR 94.1803

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.32561

PM7_Total_Energy_ev -3960.38976

PM7_Electronic_Energy_ev -28746.28171

PM7_Dipole_Debye 5.56882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.448

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 366.06

PM7_COSMO_Volue_cubic_ang 394.3

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 9.448

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -5.2705

PM7_Electronigativity_ev 5.2705

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 3.324736116098145

OPENEYE_Name 4-[(4-hydroxyphenyl)methylamino]-6-phenyl-pyrimidine-2-carbohydrazide

SMILES c1ccc(cc1)c2cc(nc(n2)C(=O)NN)NCc3ccc(cc3)O

Canonical_SMILES NNC(=O)c1nc(NCc2ccc(cc2)O)cc(n1)c1ccccc1

InChI 1/C18H17N5O2/c19-23-18(25)17-21-15(13-4-2-1-3-5-13)10-16(22-17)20-11-12-6-8-14(24)9-7-12/h1-10,24H,11,19H2,(H,23,25)(H,20,21,22)/f/h20,23H

InChI_3D 1S/C18H17N5O2/c19-23-18(25)17-21-15(13-4-2-1-3-5-13)10-16(22-17)20-11-12-6-8-14(24)9-7-12/h1-10,24H,11,19H2,(H,23,25)(H,20,21,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,18,12,11,13,14,15,16,17,21,22,19,20,23,25,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10s11;s10;;s16;s12;s14d16;d15s16;;s15s18;s17s21;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s21;s21;s22;s23;s25;/rC:-2.6114,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;3.464,-1.9951,0;2.5965,-3.4976,0;4.3346,-2.4977,0;3.4671,-4.0002,0;;-.8675,1.5026,0;2.5994,-2.4976,0;4.3405,-3.5028,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;3.4726,3.0001,0;.8674,-1.4976,0;2.6052,2.5026,0;3.4668,1.0001,0;5.2065,-4.0028,0;-3.0452,2.7515,0;-1.7504,3.5078,0;-3.0441,1.2521,0;-.4448,2.7602,0;-1.7395,.5026,0;3.4633,-1.4951,0;2.1632,-3.747,0;4.7668,-2.2464,0;3.4656,-4.5002,0;-.4327,-.2506,0;1.4834,-2.4306,0;1.9834,-1.5646,0;3.4741,3.5001,0;3.9049,2.7488,0;.4344,-1.7476,0;2.1729,2.7538,0;5.6395,-3.7528,0;

Duplicates CHEMBL5189929

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189929.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189929.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189929.sdf

Formula	C₁₈H₁₇N₅O₂
MW	335.36
InChIKey	QYLLLDMSNDUFCT-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	3.229
PSA	113.16
MR	94.1803
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.32561
PM7_Total_Energy_ev	-3960.38976
PM7_Electronic_Energy_ev	-28746.28171
PM7_Dipole_Debye	5.56882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.448
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	366.06
PM7_COSMO_Volue_cubic_ang	394.3
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	9.448
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-5.2705
PM7_Electronigativity_ev	5.2705
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	3.324736116098145
OPENEYE_Name	4-[(4-hydroxyphenyl)methylamino]-6-phenyl-pyrimidine-2-carbohydrazide
SMILES	c1ccc(cc1)c2cc(nc(n2)C(=O)NN)NCc3ccc(cc3)O
Canonical_SMILES	NNC(=O)c1nc(NCc2ccc(cc2)O)cc(n1)c1ccccc1
InChI	1/C18H17N5O2/c19-23-18(25)17-21-15(13-4-2-1-3-5-13)10-16(22-17)20-11-12-6-8-14(24)9-7-12/h1-10,24H,11,19H2,(H,23,25)(H,20,21,22)/f/h20,23H
InChI_3D	1S/C18H17N5O2/c19-23-18(25)17-21-15(13-4-2-1-3-5-13)10-16(22-17)20-11-12-6-8-14(24)9-7-12/h1-10,24H,11,19H2,(H,23,25)(H,20,21,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,18,12,11,13,14,15,16,17,21,22,19,20,23,25,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10s11;s10;;s16;s12;s14d16;d15s16;;s15s18;s17s21;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s21;s21;s22;s23;s25;/rC:-2.6114,2.5028,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;3.464,-1.9951,0;2.5965,-3.4976,0;4.3346,-2.4977,0;3.4671,-4.0002,0;;-.8675,1.5026,0;2.5994,-2.4976,0;4.3405,-3.5028,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;3.4726,3.0001,0;.8674,-1.4976,0;2.6052,2.5026,0;3.4668,1.0001,0;5.2065,-4.0028,0;-3.0452,2.7515,0;-1.7504,3.5078,0;-3.0441,1.2521,0;-.4448,2.7602,0;-1.7395,.5026,0;3.4633,-1.4951,0;2.1632,-3.747,0;4.7668,-2.2464,0;3.4656,-4.5002,0;-.4327,-.2506,0;1.4834,-2.4306,0;1.9834,-1.5646,0;3.4741,3.5001,0;3.9049,2.7488,0;.4344,-1.7476,0;2.1729,2.7538,0;5.6395,-3.7528,0;
Duplicates	CHEMBL5189929
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189929.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189929.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189929.sdf