CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193352 (2535837)

Formula C₁₇H₁₈N₂O₂

MW 282.34

InChIKey VUICGFIMDGFKFH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 2.94498

PSA 53.33

MR 84.475

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.11748

PM7_Total_Energy_ev -3291.94534

PM7_Electronic_Energy_ev -21028.41872

PM7_Dipole_Debye 7.29413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.049

PM7_LUMO_Energy_ev -1.481

PM7_COSMO_Area_square_ang 348.08

PM7_COSMO_Volue_cubic_ang 361.96

PM7_Electron_Affinity_ev 1.481

PM7_Ionization_Energy_ev 8.049

PM7_Energy_Gap_ev 6.568

PM7_Global_Hardness_ev 3.284

PM7_Global_Softness_ev 0.30450669914738127

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -0.821

PM7_Electrophilicity_ev 3.4569465590742996

OPENEYE_Name methyl (2~{E},4~{E},6~{E})-2-cyano-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienoate

SMILES C(#N)C(=CC=CC=Cc1ccc(cc1)N(C)C)C(=O)OC

Canonical_SMILES N#C/C(=CC=CC=Cc1ccc(cc1)N(C)C)/C(=O)OC

InChI 1/C17H18N2O2/c1-19(2)16-11-9-14(10-12-16)7-5-4-6-8-15(13-18)17(20)21-3/h4-12H,1-3H3

InChI_3D 1S/C17H18N2O2/c1-19(2)16-11-9-14(10-12-16)7-5-4-6-8-15(13-18)17(20)21-3/h4-12H,1-3H3/b6-4+,7-5+,15-8+

AuxInfo 1/0/N:15,16,17,10,9,11,8,12,2,3,4,5,1,6,13,7,14,18,19,20,21/E:(1,2)(9,10)(11,12)/rA:39nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s6;w8;s9;w10;s11;s1w12;s13;;;;t1;s7s15s16;d14;s14s17;s2;s3;s4;s5;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-1.7321,-4,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,-3,0;0,-4,0;-.866,-4.5,0;-.866,-5.5,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,-7,0;-2.5981,-3.5,0;0,3.0104,0;0,-6,0;-1.7321,-6,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.299,-2.75,0;-.433,-2.75,0;.433,-4.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;-2.2321,-7,0;-1.2321,-7,0;-1.7321,-7.5,0;

Duplicates CHEMBL5193352

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193352.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193352.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193352.sdf

Formula	C₁₇H₁₈N₂O₂
MW	282.34
InChIKey	VUICGFIMDGFKFH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	2.94498
PSA	53.33
MR	84.475
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.11748
PM7_Total_Energy_ev	-3291.94534
PM7_Electronic_Energy_ev	-21028.41872
PM7_Dipole_Debye	7.29413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.049
PM7_LUMO_Energy_ev	-1.481
PM7_COSMO_Area_square_ang	348.08
PM7_COSMO_Volue_cubic_ang	361.96
PM7_Electron_Affinity_ev	1.481
PM7_Ionization_Energy_ev	8.049
PM7_Energy_Gap_ev	6.568
PM7_Global_Hardness_ev	3.284
PM7_Global_Softness_ev	0.30450669914738127
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-0.821
PM7_Electrophilicity_ev	3.4569465590742996
OPENEYE_Name	methyl (2~{E},4~{E},6~{E})-2-cyano-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienoate
SMILES	C(#N)C(=CC=CC=Cc1ccc(cc1)N(C)C)C(=O)OC
Canonical_SMILES	N#C/C(=CC=CC=Cc1ccc(cc1)N(C)C)/C(=O)OC
InChI	1/C17H18N2O2/c1-19(2)16-11-9-14(10-12-16)7-5-4-6-8-15(13-18)17(20)21-3/h4-12H,1-3H3
InChI_3D	1S/C17H18N2O2/c1-19(2)16-11-9-14(10-12-16)7-5-4-6-8-15(13-18)17(20)21-3/h4-12H,1-3H3/b6-4+,7-5+,15-8+
AuxInfo	1/0/N:15,16,17,10,9,11,8,12,2,3,4,5,1,6,13,7,14,18,19,20,21/E:(1,2)(9,10)(11,12)/rA:39nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s6;w8;s9;w10;s11;s1w12;s13;;;;t1;s7s15s16;d14;s14s17;s2;s3;s4;s5;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-1.7321,-4,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,-3,0;0,-4,0;-.866,-4.5,0;-.866,-5.5,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,-7,0;-2.5981,-3.5,0;0,3.0104,0;0,-6,0;-1.7321,-6,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.299,-2.75,0;-.433,-2.75,0;.433,-4.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;-2.2321,-7,0;-1.2321,-7,0;-1.7321,-7.5,0;
Duplicates	CHEMBL5193352
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193352.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193352.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193352.sdf