CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198719 (2541643)

Formula C₁₆H₂₁N₅O

MW 299.38

InChIKey YWOGOTJVNBDGIG-CMNYYERHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 6

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 2.56

logP 2.978

PSA 78.94

MR 86.0436

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.46723

PM7_Total_Energy_ev -3474.18068

PM7_Electronic_Energy_ev -24140.31596

PM7_Dipole_Debye 3.86216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 357.88

PM7_COSMO_Volue_cubic_ang 375.04

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -4.8705

PM7_Electronigativity_ev 4.8705

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 2.791124867631486

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

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

Canonical_SMILES CCCCNNC(=O)c1cnc(nc1)NCc1ccccc1

InChI 1/C16H21N5O/c1-2-3-9-20-21-15(22)14-11-18-16(19-12-14)17-10-13-7-5-4-6-8-13/h4-8,11-12,20H,2-3,9-10H2,1H3,(H,21,22)(H,17,18,19)/f/h17,21H

InChI_3D 1S/C16H21N5O/c1-2-3-9-20-21-15(22)14-11-18-16(19-12-14)17-10-13-7-5-4-6-8-13/h4-8,11-12,20H,2-3,9-10H2,1H3,(H,21,22)(H,17,18,19)

AuxInfo 1/1/N:12,14,15,1,2,3,4,5,16,13,6,7,9,8,11,10,19,17,18,21,20,22/E:(5,6)(7,8)(11,12)(18,19)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;;s8;;s9;s12;s14;s15;s6d10;d7s10;s10s13;s11;s16s20;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;/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;-1.7238,-6.0024,0;2.6052,2.5026,0;-1.7251,-5.0024,0;-1.7265,-4.0024,0;-1.7279,-3.0024,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-.864,-1.5012,0;-1.7293,-2.0024,0;-1.732,-.0024,0;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;-1.2238,-6.0017,0;-2.2238,-6.0031,0;-1.7231,-6.5024,0;3.1052,2.5011,0;2.1052,2.504,0;-2.2251,-5.0031,0;-1.2251,-5.0017,0;-2.2265,-4.0031,0;-1.2265,-4.0017,0;-2.2279,-3.0031,0;-1.2279,-3.0017,0;3.0346,1.2513,0;-.4306,-1.7506,0;-2.1626,-1.753,0;

Duplicates CHEMBL5198719

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198719.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198719.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198719.sdf

Formula	C₁₆H₂₁N₅O
MW	299.38
InChIKey	YWOGOTJVNBDGIG-CMNYYERHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	6
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	2.56
logP	2.978
PSA	78.94
MR	86.0436
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.46723
PM7_Total_Energy_ev	-3474.18068
PM7_Electronic_Energy_ev	-24140.31596
PM7_Dipole_Debye	3.86216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	357.88
PM7_COSMO_Volue_cubic_ang	375.04
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-4.8705
PM7_Electronigativity_ev	4.8705
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	2.791124867631486
OPENEYE_Name	2-(benzylamino)-~{N}'-butyl-pyrimidine-5-carbohydrazide
SMILES	c1ccc(cc1)CNc2ncc(cn2)C(=O)NNCCCC
Canonical_SMILES	CCCCNNC(=O)c1cnc(nc1)NCc1ccccc1
InChI	1/C16H21N5O/c1-2-3-9-20-21-15(22)14-11-18-16(19-12-14)17-10-13-7-5-4-6-8-13/h4-8,11-12,20H,2-3,9-10H2,1H3,(H,21,22)(H,17,18,19)/f/h17,21H
InChI_3D	1S/C16H21N5O/c1-2-3-9-20-21-15(22)14-11-18-16(19-12-14)17-10-13-7-5-4-6-8-13/h4-8,11-12,20H,2-3,9-10H2,1H3,(H,21,22)(H,17,18,19)
AuxInfo	1/1/N:12,14,15,1,2,3,4,5,16,13,6,7,9,8,11,10,19,17,18,21,20,22/E:(5,6)(7,8)(11,12)(18,19)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;;s8;;s9;s12;s14;s15;s6d10;d7s10;s10s13;s11;s16s20;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;/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;-1.7238,-6.0024,0;2.6052,2.5026,0;-1.7251,-5.0024,0;-1.7265,-4.0024,0;-1.7279,-3.0024,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-.864,-1.5012,0;-1.7293,-2.0024,0;-1.732,-.0024,0;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;-1.2238,-6.0017,0;-2.2238,-6.0031,0;-1.7231,-6.5024,0;3.1052,2.5011,0;2.1052,2.504,0;-2.2251,-5.0031,0;-1.2251,-5.0017,0;-2.2265,-4.0031,0;-1.2265,-4.0017,0;-2.2279,-3.0031,0;-1.2279,-3.0017,0;3.0346,1.2513,0;-.4306,-1.7506,0;-2.1626,-1.753,0;
Duplicates	CHEMBL5198719
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198719.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198719.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198719.sdf