CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108407_s0_p0 (8989)

Formula C₁₆H₁₆IN₃O

MW 393.23

InChIKey DVWAJWNPFHIYRL-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 3.8912

PSA 56.19

MR 94.4399

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.69511

PM7_Total_Energy_ev -3257.52653

PM7_Electronic_Energy_ev -23287.9193

PM7_Dipole_Debye 6.47188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 330

PM7_COSMO_Volue_cubic_ang 370.67

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 2.7720489190517137

OPENEYE_Name ~{N}-[~{N}-(3-iodophenyl)-~{N}-methyl-carbamimidoyl]-4-methyl-benzamide

SMILES c1cc(cc(c1)I)N(C(=N)NC(=O)c2ccc(cc2)C)C

Canonical_SMILES Cc1ccc(cc1)C(=O)NC(=N)N(c1cccc(c1)I)C

InChI 1/C16H16IN3O/c1-11-6-8-12(9-7-11)15(21)19-16(18)20(2)14-5-3-4-13(17)10-14/h3-10H,1-2H3,(H2,18,19,21)/f/h18-19H

InChI_3D 1S/C16H16IN3O/c1-11-6-8-12(9-7-11)15(21)19-16(18)20(2)14-5-3-4-13(17)10-14/h3-10H,1-2H3,(H2,18,19,21)

AuxInfo 1/1/N:15,16,1,7,6,4,5,2,3,8,10,9,12,11,13,14,21,17,18,19,20/E:(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNOIHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s9;;s10;;w14;s13s14;s11s14s16;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s18;/rC:-.8675,.4975,0;6.0622,.4925,0;5.1925,-1.0088,0;6.932,-.0114,0;6.0623,-1.5127,0;;-.8675,1.5027,0;.8675,1.5027,0;5.1969,-.0088,0;6.9365,-1.0165,0;.8675,.4975,0;0,2.0104,0;4.3316,.4925,0;2.5995,.495,0;7.8018,-1.5178,0;1.7313,-1.0038,0;2.601,1.495,0;3.4648,-.0063,0;1.7328,-.0038,0;4.333,1.4925,0;0,3.0104,0;-1.3001,.2469,0;6.0622,.9925,0;4.7588,-1.2575,0;7.3647,.2393,0;6.0601,-2.0127,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.0524,-1.0851,0;7.5512,-1.9504,0;8.2344,-1.7684,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;3.0344,1.7444,0;3.4641,-.5063,0;

Duplicates CHEMBL108407_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108407_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108407_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108407_s0_p0.sdf

Formula	C₁₆H₁₆IN₃O
MW	393.23
InChIKey	DVWAJWNPFHIYRL-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	3.8912
PSA	56.19
MR	94.4399
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.69511
PM7_Total_Energy_ev	-3257.52653
PM7_Electronic_Energy_ev	-23287.9193
PM7_Dipole_Debye	6.47188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	330
PM7_COSMO_Volue_cubic_ang	370.67
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	2.7720489190517137
OPENEYE_Name	~{N}-[~{N}-(3-iodophenyl)-~{N}-methyl-carbamimidoyl]-4-methyl-benzamide
SMILES	c1cc(cc(c1)I)N(C(=N)NC(=O)c2ccc(cc2)C)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)NC(=N)N(c1cccc(c1)I)C
InChI	1/C16H16IN3O/c1-11-6-8-12(9-7-11)15(21)19-16(18)20(2)14-5-3-4-13(17)10-14/h3-10H,1-2H3,(H2,18,19,21)/f/h18-19H
InChI_3D	1S/C16H16IN3O/c1-11-6-8-12(9-7-11)15(21)19-16(18)20(2)14-5-3-4-13(17)10-14/h3-10H,1-2H3,(H2,18,19,21)
AuxInfo	1/1/N:15,16,1,7,6,4,5,2,3,8,10,9,12,11,13,14,21,17,18,19,20/E:(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNOIHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s9;;s10;;w14;s13s14;s11s14s16;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s18;/rC:-.8675,.4975,0;6.0622,.4925,0;5.1925,-1.0088,0;6.932,-.0114,0;6.0623,-1.5127,0;;-.8675,1.5027,0;.8675,1.5027,0;5.1969,-.0088,0;6.9365,-1.0165,0;.8675,.4975,0;0,2.0104,0;4.3316,.4925,0;2.5995,.495,0;7.8018,-1.5178,0;1.7313,-1.0038,0;2.601,1.495,0;3.4648,-.0063,0;1.7328,-.0038,0;4.333,1.4925,0;0,3.0104,0;-1.3001,.2469,0;6.0622,.9925,0;4.7588,-1.2575,0;7.3647,.2393,0;6.0601,-2.0127,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.0524,-1.0851,0;7.5512,-1.9504,0;8.2344,-1.7684,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;3.0344,1.7444,0;3.4641,-.5063,0;
Duplicates	CHEMBL108407_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108407_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108407_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108407_s0_p0.sdf