CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198176 (2541091)

Formula C₁₈H₂₅N₅O

MW 327.43

InChIKey DTLAOALSJUULQM-BNKWAMQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.7582

PSA 78.94

MR 95.6576

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.45782

PM7_Total_Energy_ev -3774.10282

PM7_Electronic_Energy_ev -27329.34698

PM7_Dipole_Debye 3.84235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 398.03

PM7_COSMO_Volue_cubic_ang 419.68

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 2.7948089411764707

OPENEYE_Name 2-(benzylamino)-~{N}'-hexyl-pyrimidine-5-carbohydrazide

SMILES c1ccc(cc1)CNc2ncc(cn2)C(=O)NNCCCCCC

Canonical_SMILES CCCCCCNNC(=O)c1cnc(nc1)NCc1ccccc1

InChI 1/C18H25N5O/c1-2-3-4-8-11-22-23-17(24)16-13-20-18(21-14-16)19-12-15-9-6-5-7-10-15/h5-7,9-10,13-14,22H,2-4,8,11-12H2,1H3,(H,23,24)(H,19,20,21)/f/h19,23H

InChI_3D 1S/C18H25N5O/c1-2-3-4-8-11-22-23-17(24)16-13-20-18(21-14-16)19-12-15-9-6-5-7-10-15/h5-7,9-10,13-14,22H,2-4,8,11-12H2,1H3,(H,23,24)(H,19,20,21)

AuxInfo 1/1/N:12,14,15,16,1,2,3,17,4,5,18,13,6,7,9,8,11,10,21,19,20,23,22,24/E:(6,7)(9,10)(13,14)(20,21)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;;s8;;s9;s12;s14;s15;s16;s17;s6d10;d7s10;s10s13;s11;s18s22;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;/rC:2.6139,5.513,0;3.4799,5.013,0;1.7449,5.018,0;3.477,4.0078,0;1.742,4.0128,0;0,1.0051,0;.8674,-.4976,0;;2.608,3.5026,0;1.7348,1.0051,0;-.8653,-.5012,0;-7.7977,2.4892,0;2.6052,2.5026,0;-6.931,1.9904,0;-6.0642,1.4916,0;-5.1975,.9928,0;-4.3308,.494,0;-3.4641,-.0048,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-1.732,-.0024,0;-2.5974,-.5036,0;-.864,-1.5012,0;2.6153,6.013,0;3.9133,5.2623,0;1.313,5.2699,0;3.91,3.7578,0;1.3076,3.7653,0;-.4337,1.2538,0;.8674,-.9976,0;-8.0471,2.0559,0;-7.5483,2.9226,0;-8.231,2.7386,0;3.1052,2.5011,0;2.1052,2.504,0;-7.1804,1.5571,0;-6.6816,2.4238,0;-6.3136,1.0583,0;-5.8148,1.925,0;-5.4469,.5595,0;-4.9481,1.4262,0;-4.5802,.0607,0;-4.0814,.9274,0;-3.7135,-.4381,0;-3.2147,.4286,0;3.0346,1.2513,0;-1.7327,.4976,0;-2.5967,-1.0036,0;

Duplicates CHEMBL5198176

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198176.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198176.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198176.sdf

Formula	C₁₈H₂₅N₅O
MW	327.43
InChIKey	DTLAOALSJUULQM-BNKWAMQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.7582
PSA	78.94
MR	95.6576
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.45782
PM7_Total_Energy_ev	-3774.10282
PM7_Electronic_Energy_ev	-27329.34698
PM7_Dipole_Debye	3.84235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	398.03
PM7_COSMO_Volue_cubic_ang	419.68
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	2.7948089411764707
OPENEYE_Name	2-(benzylamino)-~{N}'-hexyl-pyrimidine-5-carbohydrazide
SMILES	c1ccc(cc1)CNc2ncc(cn2)C(=O)NNCCCCCC
Canonical_SMILES	CCCCCCNNC(=O)c1cnc(nc1)NCc1ccccc1
InChI	1/C18H25N5O/c1-2-3-4-8-11-22-23-17(24)16-13-20-18(21-14-16)19-12-15-9-6-5-7-10-15/h5-7,9-10,13-14,22H,2-4,8,11-12H2,1H3,(H,23,24)(H,19,20,21)/f/h19,23H
InChI_3D	1S/C18H25N5O/c1-2-3-4-8-11-22-23-17(24)16-13-20-18(21-14-16)19-12-15-9-6-5-7-10-15/h5-7,9-10,13-14,22H,2-4,8,11-12H2,1H3,(H,23,24)(H,19,20,21)
AuxInfo	1/1/N:12,14,15,16,1,2,3,17,4,5,18,13,6,7,9,8,11,10,21,19,20,23,22,24/E:(6,7)(9,10)(13,14)(20,21)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;;s8;;s9;s12;s14;s15;s16;s17;s6d10;d7s10;s10s13;s11;s18s22;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;/rC:2.6139,5.513,0;3.4799,5.013,0;1.7449,5.018,0;3.477,4.0078,0;1.742,4.0128,0;0,1.0051,0;.8674,-.4976,0;;2.608,3.5026,0;1.7348,1.0051,0;-.8653,-.5012,0;-7.7977,2.4892,0;2.6052,2.5026,0;-6.931,1.9904,0;-6.0642,1.4916,0;-5.1975,.9928,0;-4.3308,.494,0;-3.4641,-.0048,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-1.732,-.0024,0;-2.5974,-.5036,0;-.864,-1.5012,0;2.6153,6.013,0;3.9133,5.2623,0;1.313,5.2699,0;3.91,3.7578,0;1.3076,3.7653,0;-.4337,1.2538,0;.8674,-.9976,0;-8.0471,2.0559,0;-7.5483,2.9226,0;-8.231,2.7386,0;3.1052,2.5011,0;2.1052,2.504,0;-7.1804,1.5571,0;-6.6816,2.4238,0;-6.3136,1.0583,0;-5.8148,1.925,0;-5.4469,.5595,0;-4.9481,1.4262,0;-4.5802,.0607,0;-4.0814,.9274,0;-3.7135,-.4381,0;-3.2147,.4286,0;3.0346,1.2513,0;-1.7327,.4976,0;-2.5967,-1.0036,0;
Duplicates	CHEMBL5198176
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198176.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198176.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198176.sdf