CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106356_s0_p0_t1 (6686)

Formula C₁₇H₂₀N₃O₂

MW 298.36

InChIKey YSXGWSPKNKLEGI-PZWSJGLKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 4

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 2.3

logP 3.4239

PSA 88.2

MR 87.3863

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.54618

PM7_Total_Energy_ev -3500.70892

PM7_Electronic_Energy_ev -24969.89373

PM7_Dipole_Debye 11.3591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.344

PM7_LUMO_Energy_ev -4.28

PM7_COSMO_Area_square_ang 344.69

PM7_COSMO_Volue_cubic_ang 367.56

PM7_Electron_Affinity_ev 4.28

PM7_Ionization_Energy_ev 11.344

PM7_Energy_Gap_ev 7.064

PM7_Global_Hardness_ev 3.532

PM7_Global_Softness_ev 0.28312570781426954

PM7_Chemical_Potential_ev -7.812

PM7_Electronigativity_ev 7.812

PM7_Back_Donation_Energy_ev -0.883

PM7_Electrophilicity_ev 8.639204983012457

OPENEYE_Name (~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(2-phenoxyethyl)ammonium

SMILES c1ccc(cc1)OCC[NH+]=C(N)NC(=O)c2ccc(cc2)C

Canonical_SMILES Cc1ccc(cc1)C(=O)N/C(=[NH]/CCOc1ccccc1)/N

InChI 1/C17H19N3O2/c1-13-7-9-14(10-8-13)16(21)20-17(18)19-11-12-22-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H3,18,19,20,21)/p+1/fC17H20N3O2/h19-20H,18H2/q+1

InChI_3D 1S/C17H20N3O2/c1-13-7-9-14(10-8-13)16(21)20-17(18)19-11-12-22-15-5-3-2-4-6-15/h2-10,19H,11-12,18H2,1H3,(H,20,21)/b19-17+

AuxInfo 1/1/N:15,1,2,3,8,9,6,7,4,5,16,17,11,10,12,13,14,18,20,19,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s11;;s16;s14;s13s14;w14s16;d13;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.0608,5.5079,0;-5.1933,7.0104,0;-6.9313,6.0105,0;-6.0638,7.513,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1962,6.0104,0;-6.9372,7.0156,0;0,2.0104,0;-4.3301,5.5104,0;-2.5981,5.5104,0;-7.8032,7.5156,0;-1.7321,4.0104,0;-.866,3.5104,0;-1.7321,6.0104,0;-3.4641,6.0104,0;-2.5981,4.5104,0;-4.3301,4.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.06,5.0079,0;-4.7599,7.2598,0;-7.3636,5.7592,0;-6.0623,8.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.0532,7.0826,0;-7.5532,7.9486,0;-8.2362,7.7656,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.7321,6.5104,0;-1.299,5.7604,0;-3.4641,6.5104,0;-3.0311,4.2604,0;

Duplicates CHEMBL106356_s0_p0_t1;CHEMBL106356_s0_p7_t0;CHEMBL106356_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106356_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106356_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106356_s0_p0_t1.sdf

Formula	C₁₇H₂₀N₃O₂
MW	298.36
InChIKey	YSXGWSPKNKLEGI-PZWSJGLKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	4
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	2.3
logP	3.4239
PSA	88.2
MR	87.3863
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.54618
PM7_Total_Energy_ev	-3500.70892
PM7_Electronic_Energy_ev	-24969.89373
PM7_Dipole_Debye	11.3591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.344
PM7_LUMO_Energy_ev	-4.28
PM7_COSMO_Area_square_ang	344.69
PM7_COSMO_Volue_cubic_ang	367.56
PM7_Electron_Affinity_ev	4.28
PM7_Ionization_Energy_ev	11.344
PM7_Energy_Gap_ev	7.064
PM7_Global_Hardness_ev	3.532
PM7_Global_Softness_ev	0.28312570781426954
PM7_Chemical_Potential_ev	-7.812
PM7_Electronigativity_ev	7.812
PM7_Back_Donation_Energy_ev	-0.883
PM7_Electrophilicity_ev	8.639204983012457
OPENEYE_Name	(~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(2-phenoxyethyl)ammonium
SMILES	c1ccc(cc1)OCC[NH+]=C(N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)N/C(=[NH]/CCOc1ccccc1)/N
InChI	1/C17H19N3O2/c1-13-7-9-14(10-8-13)16(21)20-17(18)19-11-12-22-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H3,18,19,20,21)/p+1/fC17H20N3O2/h19-20H,18H2/q+1
InChI_3D	1S/C17H20N3O2/c1-13-7-9-14(10-8-13)16(21)20-17(18)19-11-12-22-15-5-3-2-4-6-15/h2-10,19H,11-12,18H2,1H3,(H,20,21)/b19-17+
AuxInfo	1/1/N:15,1,2,3,8,9,6,7,4,5,16,17,11,10,12,13,14,18,20,19,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s11;;s16;s14;s13s14;w14s16;d13;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.0608,5.5079,0;-5.1933,7.0104,0;-6.9313,6.0105,0;-6.0638,7.513,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1962,6.0104,0;-6.9372,7.0156,0;0,2.0104,0;-4.3301,5.5104,0;-2.5981,5.5104,0;-7.8032,7.5156,0;-1.7321,4.0104,0;-.866,3.5104,0;-1.7321,6.0104,0;-3.4641,6.0104,0;-2.5981,4.5104,0;-4.3301,4.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.06,5.0079,0;-4.7599,7.2598,0;-7.3636,5.7592,0;-6.0623,8.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.0532,7.0826,0;-7.5532,7.9486,0;-8.2362,7.7656,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.7321,6.5104,0;-1.299,5.7604,0;-3.4641,6.5104,0;-3.0311,4.2604,0;
Duplicates	CHEMBL106356_s0_p0_t1;CHEMBL106356_s0_p7_t0;CHEMBL106356_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106356_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106356_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106356_s0_p0_t1.sdf