CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110788_p7 (11675)

Formula C₁₄H₂₄N₄O

MW 264.37

InChIKey LNIDMBZHISBPJW-GBZGKFCHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 0.8795

PSA 83.41

MR 79.948

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 323.9639

PM7_Total_Energy_ev -3068.75045

PM7_Electronic_Energy_ev -21566.98467

PM7_Dipole_Debye 25.87694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.488

PM7_LUMO_Energy_ev -6.714

PM7_COSMO_Area_square_ang 330.59

PM7_COSMO_Volue_cubic_ang 349.64

PM7_Electron_Affinity_ev 6.714

PM7_Ionization_Energy_ev 14.488

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -10.601

PM7_Electronigativity_ev 10.601

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 14.456033058914329

OPENEYE_Name 3-[amino-[(4-methylbenzoyl)amino]methylene]ammoniopropyl-dimethyl-ammonium

SMILES c1cc(ccc1C(=O)NC(=[NH+]CCC[NH+](C)C)N)C

Canonical_SMILES C[NH+](CCC/[NH]=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)/p+2/fC14H24N4O/h16-18H,15H2/q+2

InChI_3D 1S/C14H23N4O/c1-11-5-7-12(8-6-11)13(19)17-14(15)16-9-4-10-18(2)3/h5-8,16H,4,9-10,15H2,1-3H3,(H,17,19)/p+1/b16-14-

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:43nCCCCCCCCCCCCCCN+NNN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s15;s18;/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;1,-7,0;0,-8,0;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,-6.5,0;1,-7.5,0;1.5,-7,0;.5,-8,0;-.5,-8,0;0,-8.5,0;-.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;-.433,-2.75,0;-.5,-7,0;

Duplicates CHEMBL110788_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110788_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110788_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110788_p7.sdf

Formula	C₁₄H₂₄N₄O
MW	264.37
InChIKey	LNIDMBZHISBPJW-GBZGKFCHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	0.8795
PSA	83.41
MR	79.948
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	323.9639
PM7_Total_Energy_ev	-3068.75045
PM7_Electronic_Energy_ev	-21566.98467
PM7_Dipole_Debye	25.87694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.488
PM7_LUMO_Energy_ev	-6.714
PM7_COSMO_Area_square_ang	330.59
PM7_COSMO_Volue_cubic_ang	349.64
PM7_Electron_Affinity_ev	6.714
PM7_Ionization_Energy_ev	14.488
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-10.601
PM7_Electronigativity_ev	10.601
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	14.456033058914329
OPENEYE_Name	3-[amino-[(4-methylbenzoyl)amino]methylene]ammoniopropyl-dimethyl-ammonium
SMILES	c1cc(ccc1C(=O)NC(=[NH+]CCC[NH+](C)C)N)C
Canonical_SMILES	C[NH+](CCC/[NH]=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)/p+2/fC14H24N4O/h16-18H,15H2/q+2
InChI_3D	1S/C14H23N4O/c1-11-5-7-12(8-6-11)13(19)17-14(15)16-9-4-10-18(2)3/h5-8,16H,4,9-10,15H2,1-3H3,(H,17,19)/p+1/b16-14-
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:43nCCCCCCCCCCCCCCN+NNN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s15;s18;/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;1,-7,0;0,-8,0;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,-6.5,0;1,-7.5,0;1.5,-7,0;.5,-8,0;-.5,-8,0;0,-8.5,0;-.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;-.433,-2.75,0;-.5,-7,0;
Duplicates	CHEMBL110788_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110788_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110788_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110788_p7.sdf