CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106351_s0_p0_t1 (6679)

Formula C₁₈H₂₂N₃O₂

MW 312.39

InChIKey ADQMCDSJZCPRNK-VXJLEVBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.4638

PSA 88.2

MR 92.9103

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.60137

PM7_Total_Energy_ev -3651.07787

PM7_Electronic_Energy_ev -26518.19492

PM7_Dipole_Debye 7.6144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.759

PM7_LUMO_Energy_ev -4.41

PM7_COSMO_Area_square_ang 361.61

PM7_COSMO_Volue_cubic_ang 386.98

PM7_Electron_Affinity_ev 4.41

PM7_Ionization_Energy_ev 11.759

PM7_Energy_Gap_ev 7.349

PM7_Global_Hardness_ev 3.6745

PM7_Global_Softness_ev 0.27214587018641995

PM7_Chemical_Potential_ev -8.0845

PM7_Electronigativity_ev 8.0845

PM7_Back_Donation_Energy_ev -0.918625

PM7_Electrophilicity_ev 8.893610048986258

OPENEYE_Name (~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(4-isopropoxyphenyl)ammonium

SMILES c1cc(ccc1C(=O)NC(=[NH+]c2ccc(cc2)OC(C)C)N)C

Canonical_SMILES CC(Oc1ccc(cc1)/[NH]=C(/NC(=O)c1ccc(cc1)C)N)C

InChI 1/C18H21N3O2/c1-12(2)23-16-10-8-15(9-11-16)20-18(19)21-17(22)14-6-4-13(3)5-7-14/h4-12H,1-3H3,(H3,19,20,21,22)/p+1/fC18H22N3O2/h20-21H,19H2/q+1

InChI_3D 1S/C18H22N3O2/c1-12(2)23-16-10-8-15(9-11-16)20-18(19)21-17(22)14-6-4-13(3)5-7-14/h4-12,20H,19H2,1-3H3,(H,21,22)/b20-18+

AuxInfo 1/1/N:16,17,15,3,4,1,2,5,6,7,8,18,10,9,11,12,13,14,19,21,20,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s10;;;s16s17;s14;s13s14;s11w14;d13;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.2475,0;-.8675,-5.2475,0;.8675,-6.2527,0;-.8675,-6.2527,0;;0,2.0104,0;0,-4.75,0;0,-6.7604,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;.366,-9.8764,0;1.366,-8.1444,0;.866,-9.0104,0;-1.7321,-3,0;-.866,-1.5,0;0,-3,0;.866,-1.5,0;0,-8.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3002,-4.9969,0;-1.3001,-4.9969,0;1.3013,-6.5014,0;-1.3012,-6.5014,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.799,-10.1264,0;-.067,-9.6264,0;.116,-10.3094,0;.933,-7.8944,0;1.799,-8.3944,0;1.616,-7.7114,0;1.299,-9.2604,0;-2.1651,-2.75,0;-1.7321,-3.5,0;-1.299,-1.25,0;.433,-2.75,0;

Duplicates CHEMBL106351_s0_p0_t1;CHEMBL106351_s0_p7_t0;CHEMBL106351_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106351_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106351_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106351_s0_p0_t1.sdf

Formula	C₁₈H₂₂N₃O₂
MW	312.39
InChIKey	ADQMCDSJZCPRNK-VXJLEVBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.4638
PSA	88.2
MR	92.9103
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.60137
PM7_Total_Energy_ev	-3651.07787
PM7_Electronic_Energy_ev	-26518.19492
PM7_Dipole_Debye	7.6144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.759
PM7_LUMO_Energy_ev	-4.41
PM7_COSMO_Area_square_ang	361.61
PM7_COSMO_Volue_cubic_ang	386.98
PM7_Electron_Affinity_ev	4.41
PM7_Ionization_Energy_ev	11.759
PM7_Energy_Gap_ev	7.349
PM7_Global_Hardness_ev	3.6745
PM7_Global_Softness_ev	0.27214587018641995
PM7_Chemical_Potential_ev	-8.0845
PM7_Electronigativity_ev	8.0845
PM7_Back_Donation_Energy_ev	-0.918625
PM7_Electrophilicity_ev	8.893610048986258
OPENEYE_Name	(~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(4-isopropoxyphenyl)ammonium
SMILES	c1cc(ccc1C(=O)NC(=[NH+]c2ccc(cc2)OC(C)C)N)C
Canonical_SMILES	CC(Oc1ccc(cc1)/[NH]=C(/NC(=O)c1ccc(cc1)C)N)C
InChI	1/C18H21N3O2/c1-12(2)23-16-10-8-15(9-11-16)20-18(19)21-17(22)14-6-4-13(3)5-7-14/h4-12H,1-3H3,(H3,19,20,21,22)/p+1/fC18H22N3O2/h20-21H,19H2/q+1
InChI_3D	1S/C18H22N3O2/c1-12(2)23-16-10-8-15(9-11-16)20-18(19)21-17(22)14-6-4-13(3)5-7-14/h4-12,20H,19H2,1-3H3,(H,21,22)/b20-18+
AuxInfo	1/1/N:16,17,15,3,4,1,2,5,6,7,8,18,10,9,11,12,13,14,19,21,20,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s10;;;s16s17;s14;s13s14;s11w14;d13;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.2475,0;-.8675,-5.2475,0;.8675,-6.2527,0;-.8675,-6.2527,0;;0,2.0104,0;0,-4.75,0;0,-6.7604,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;.366,-9.8764,0;1.366,-8.1444,0;.866,-9.0104,0;-1.7321,-3,0;-.866,-1.5,0;0,-3,0;.866,-1.5,0;0,-8.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3002,-4.9969,0;-1.3001,-4.9969,0;1.3013,-6.5014,0;-1.3012,-6.5014,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.799,-10.1264,0;-.067,-9.6264,0;.116,-10.3094,0;.933,-7.8944,0;1.799,-8.3944,0;1.616,-7.7114,0;1.299,-9.2604,0;-2.1651,-2.75,0;-1.7321,-3.5,0;-1.299,-1.25,0;.433,-2.75,0;
Duplicates	CHEMBL106351_s0_p0_t1;CHEMBL106351_s0_p7_t0;CHEMBL106351_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106351_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106351_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106351_s0_p0_t1.sdf