CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110788_p0 (11674)

Formula C₁₄H₂₂N₄O

MW 262.35

InChIKey LNIDMBZHISBPJW-PDWSVUOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.0824

PSA 70.72

MR 77.7276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.91584

PM7_Total_Energy_ev -3056.5871

PM7_Electronic_Energy_ev -21054.10386

PM7_Dipole_Debye 4.04818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 323.8

PM7_COSMO_Volue_cubic_ang 340.2

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -4.5895

PM7_Electronigativity_ev 4.5895

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 2.7147197125918288

OPENEYE_Name ~{N}-[(~{Z})-~{N}'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methyl-benzamide

SMILES c1cc(ccc1C(=O)NC(=NCCCN(C)C)N)C

Canonical_SMILES CN(CCC/N=C(NC(=O)c1ccc(cc1)C)/N)C

InChI 1/C14H22N4O/c1-11-5-7-12(8-6-11)13(19)17-14(15)16-9-4-10-18(2)3/h5-8H,4,9-10H2,1-3H3,(H3,15,16,17,19)/f/h17H,15H2

InChI_3D 1S/C14H22N4O/c1-11-5-7-12(8-6-11)13(19)17-14(15)16-9-4-10-18(2)3/h5-8H,4,9-10H2,1-3H3,(H3,15,16,17,19)

AuxInfo 1/1/N:9,10,11,12,3,4,1,2,13,14,6,5,7,8,16,15,17,18,19/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;;;;s12;s12;w8s13;s8;s7s8;s10s11s14;d7;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-2.5,0;0,3.0104,0;-.866,-7.5,0;.866,-7.5,0;0,-5,0;0,-4,0;0,-6,0;0,-3,0;1.7321,-3,0;.866,-1.5,0;0,-7,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-1.116,-7.067,0;-.616,-7.933,0;-1.299,-7.75,0;.616,-7.933,0;1.116,-7.067,0;1.299,-7.75,0;.5,-5,0;-.5,-5,0;-.5,-4,0;.5,-4,0;-.5,-6,0;.5,-6,0;2.1651,-2.75,0;1.7321,-3.5,0;1.299,-1.25,0;

Duplicates CHEMBL110788_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110788_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110788_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110788_p0.sdf

Formula	C₁₄H₂₂N₄O
MW	262.35
InChIKey	LNIDMBZHISBPJW-PDWSVUOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.0824
PSA	70.72
MR	77.7276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.91584
PM7_Total_Energy_ev	-3056.5871
PM7_Electronic_Energy_ev	-21054.10386
PM7_Dipole_Debye	4.04818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	323.8
PM7_COSMO_Volue_cubic_ang	340.2
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-4.5895
PM7_Electronigativity_ev	4.5895
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	2.7147197125918288
OPENEYE_Name	~{N}-[(~{Z})-~{N}'-[3-(dimethylamino)propyl]carbamimidoyl]-4-methyl-benzamide
SMILES	c1cc(ccc1C(=O)NC(=NCCCN(C)C)N)C
Canonical_SMILES	CN(CCC/N=C(NC(=O)c1ccc(cc1)C)/N)C
InChI	1/C14H22N4O/c1-11-5-7-12(8-6-11)13(19)17-14(15)16-9-4-10-18(2)3/h5-8H,4,9-10H2,1-3H3,(H3,15,16,17,19)/f/h17H,15H2
InChI_3D	1S/C14H22N4O/c1-11-5-7-12(8-6-11)13(19)17-14(15)16-9-4-10-18(2)3/h5-8H,4,9-10H2,1-3H3,(H3,15,16,17,19)
AuxInfo	1/1/N:9,10,11,12,3,4,1,2,13,14,6,5,7,8,16,15,17,18,19/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;;;;s12;s12;w8s13;s8;s7s8;s10s11s14;d7;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-2.5,0;0,3.0104,0;-.866,-7.5,0;.866,-7.5,0;0,-5,0;0,-4,0;0,-6,0;0,-3,0;1.7321,-3,0;.866,-1.5,0;0,-7,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-1.116,-7.067,0;-.616,-7.933,0;-1.299,-7.75,0;.616,-7.933,0;1.116,-7.067,0;1.299,-7.75,0;.5,-5,0;-.5,-5,0;-.5,-4,0;.5,-4,0;-.5,-6,0;.5,-6,0;2.1651,-2.75,0;1.7321,-3.5,0;1.299,-1.25,0;
Duplicates	CHEMBL110788_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110788_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110788_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110788_p0.sdf