CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110516_s0_p0_t0 (11368)

Formula C₁₉H₂₃N₃O

MW 309.41

InChIKey ADVFDEDGWRJDRN-BSJJUNIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 4.6328

PSA 64.98

MR 96.0916

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.21591

PM7_Total_Energy_ev -3498.06984

PM7_Electronic_Energy_ev -26101.52526

PM7_Dipole_Debye 5.59811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.307

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 358.85

PM7_COSMO_Volue_cubic_ang 395.25

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 8.307

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 2.7698101413521803

OPENEYE_Name ~{N}-[~{N}-(4-~{tert}-butylphenyl)carbamimidoyl]-4-methyl-benzamide

SMILES c1cc(ccc1C(=O)NC(=N)Nc2ccc(cc2)C(C)(C)C)C

Canonical_SMILES N=C(NC(=O)c1ccc(cc1)C)Nc1ccc(cc1)C(C)(C)C

InChI 1/C19H23N3O/c1-13-5-7-14(8-6-13)17(23)22-18(20)21-16-11-9-15(10-12-16)19(2,3)4/h5-12H,1-4H3,(H3,20,21,22,23)/f/h20-22H

InChI_3D 1S/C19H23N3O/c1-13-5-7-14(8-6-13)17(23)22-18(20)21-16-11-9-15(10-12-16)19(2,3)4/h5-12H,1-4H3,(H3,20,21,22,23)

AuxInfo 1/1/N:15,16,17,18,3,4,1,2,5,6,7,8,10,9,11,12,13,14,19,20,21,22,23/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s10;;;;s11s16s17s18;w14;s12s14;s13s14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8646,-5.5129,0;2.5996,-5.5129,0;.8646,-4.5077,0;2.5996,-4.5077,0;;0,2.0104,0;1.7321,-6.0104,0;1.7321,-4,0;0,-1,0;.866,-2.5,0;0,3.0104,0;.7321,-7.7604,0;1.7321,-8.7604,0;2.7321,-7.7604,0;1.7321,-7.7604,0;0,-3,0;1.7321,-3,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,-5.7635,0;3.0322,-5.7635,0;.4308,-4.259,0;3.0333,-4.259,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.7321,-8.2604,0;.7321,-7.2604,0;.2321,-7.7604,0;2.2321,-8.7604,0;1.2321,-8.7604,0;1.7321,-9.2604,0;2.7321,-8.2604,0;2.7321,-7.2604,0;3.2321,-7.7604,0;-.433,-2.75,0;2.1651,-2.75,0;1.299,-1.25,0;

Duplicates CHEMBL110516_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110516_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110516_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110516_s0_p0_t0.sdf

Formula	C₁₉H₂₃N₃O
MW	309.41
InChIKey	ADVFDEDGWRJDRN-BSJJUNIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	4.6328
PSA	64.98
MR	96.0916
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.21591
PM7_Total_Energy_ev	-3498.06984
PM7_Electronic_Energy_ev	-26101.52526
PM7_Dipole_Debye	5.59811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.307
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	358.85
PM7_COSMO_Volue_cubic_ang	395.25
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	8.307
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	2.7698101413521803
OPENEYE_Name	~{N}-[~{N}-(4-~{tert}-butylphenyl)carbamimidoyl]-4-methyl-benzamide
SMILES	c1cc(ccc1C(=O)NC(=N)Nc2ccc(cc2)C(C)(C)C)C
Canonical_SMILES	N=C(NC(=O)c1ccc(cc1)C)Nc1ccc(cc1)C(C)(C)C
InChI	1/C19H23N3O/c1-13-5-7-14(8-6-13)17(23)22-18(20)21-16-11-9-15(10-12-16)19(2,3)4/h5-12H,1-4H3,(H3,20,21,22,23)/f/h20-22H
InChI_3D	1S/C19H23N3O/c1-13-5-7-14(8-6-13)17(23)22-18(20)21-16-11-9-15(10-12-16)19(2,3)4/h5-12H,1-4H3,(H3,20,21,22,23)
AuxInfo	1/1/N:15,16,17,18,3,4,1,2,5,6,7,8,10,9,11,12,13,14,19,20,21,22,23/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s10;;;;s11s16s17s18;w14;s12s14;s13s14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8646,-5.5129,0;2.5996,-5.5129,0;.8646,-4.5077,0;2.5996,-4.5077,0;;0,2.0104,0;1.7321,-6.0104,0;1.7321,-4,0;0,-1,0;.866,-2.5,0;0,3.0104,0;.7321,-7.7604,0;1.7321,-8.7604,0;2.7321,-7.7604,0;1.7321,-7.7604,0;0,-3,0;1.7321,-3,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,-5.7635,0;3.0322,-5.7635,0;.4308,-4.259,0;3.0333,-4.259,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.7321,-8.2604,0;.7321,-7.2604,0;.2321,-7.7604,0;2.2321,-8.7604,0;1.2321,-8.7604,0;1.7321,-9.2604,0;2.7321,-8.2604,0;2.7321,-7.2604,0;3.2321,-7.7604,0;-.433,-2.75,0;2.1651,-2.75,0;1.299,-1.25,0;
Duplicates	CHEMBL110516_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110516_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110516_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110516_s0_p0_t0.sdf