CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191143_t0 (105005)

Formula C₁₇H₁₆N₂O₄

MW 312.32

InChIKey OZZXPKLIBLEFKT-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 4.133

PSA 87.99

MR 88.9072

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.26583

PM7_Total_Energy_ev -3853.95581

PM7_Electronic_Energy_ev -24949.67296

PM7_Dipole_Debye 5.89772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -1.572

PM7_COSMO_Area_square_ang 348.94

PM7_COSMO_Volue_cubic_ang 364.54

PM7_Electron_Affinity_ev 1.572

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 7.001

PM7_Global_Hardness_ev 3.5005

PM7_Global_Softness_ev 0.28567347521782605

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -0.875125

PM7_Electrophilicity_ev 3.675225860591344

OPENEYE_Name (~{E})-~{N}-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide

SMILES c1cc(cc(c1)[N+](=O)[O-])C=CC(=O)Nc2ccc(cc2)OCC

Canonical_SMILES CCOc1ccc(cc1)NC(=O)/C=C/c1cccc(c1)[N](=O)O

InChI 1/C17H16N2O4/c1-2-23-16-9-7-14(8-10-16)18-17(20)11-6-13-4-3-5-15(12-13)19(21)22/h3-12H,2H2,1H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H17N2O4/c1-2-23-16-9-7-14(8-10-16)18-17(20)11-6-13-4-3-5-15(12-13)19(21)22/h3-12H,2H2,1H3,(H,18,20)(H,21,22)/b11-6+

AuxInfo 1/1/N:16,17,1,2,5,13,3,4,6,7,14,8,9,10,11,12,15,18,19,21,20,22,23/E:(7,8)(9,10)(21,22)/F:m/E:m/CRV:19.5/rA:39nCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;s9;w13;s14;;s16;s10s15;s11;s19;d15;d19;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;;3.4561,-4.0063,0;4.3258,-2.505,0;-.8675,1.5027,0;4.3259,-4.5101,0;5.1956,-3.0089,0;.8675,1.5027,0;.8675,.4975,0;3.4605,-3.0063,0;0,2.0104,0;5.2001,-4.014,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;6.0625,-6.5152,0;6.0639,-5.5152,0;2.5952,-2.505,0;0,3.0104,0;-.866,3.5104,0;3.4634,-1.0063,0;.866,3.5104,0;6.0654,-4.5152,0;-1.3001,.2469,0;0,-.5,0;3.0224,-4.255,0;4.3258,-2.005,0;-1.3012,1.7514,0;4.3237,-5.0101,0;5.6283,-2.7582,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;5.5625,-6.5145,0;6.5625,-6.516,0;6.0618,-7.0152,0;6.5639,-5.516,0;5.5639,-5.5145,0;2.1618,-2.7544,0;

Duplicates ChEBI191143_t0;ChEBI191143_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191143_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191143_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191143_t0.sdf

Formula	C₁₇H₁₆N₂O₄
MW	312.32
InChIKey	OZZXPKLIBLEFKT-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	4.133
PSA	87.99
MR	88.9072
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.26583
PM7_Total_Energy_ev	-3853.95581
PM7_Electronic_Energy_ev	-24949.67296
PM7_Dipole_Debye	5.89772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-1.572
PM7_COSMO_Area_square_ang	348.94
PM7_COSMO_Volue_cubic_ang	364.54
PM7_Electron_Affinity_ev	1.572
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	7.001
PM7_Global_Hardness_ev	3.5005
PM7_Global_Softness_ev	0.28567347521782605
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-0.875125
PM7_Electrophilicity_ev	3.675225860591344
OPENEYE_Name	(~{E})-~{N}-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILES	c1cc(cc(c1)[N+](=O)[O-])C=CC(=O)Nc2ccc(cc2)OCC
Canonical_SMILES	CCOc1ccc(cc1)NC(=O)/C=C/c1cccc(c1)[N](=O)O
InChI	1/C17H16N2O4/c1-2-23-16-9-7-14(8-10-16)18-17(20)11-6-13-4-3-5-15(12-13)19(21)22/h3-12H,2H2,1H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H17N2O4/c1-2-23-16-9-7-14(8-10-16)18-17(20)11-6-13-4-3-5-15(12-13)19(21)22/h3-12H,2H2,1H3,(H,18,20)(H,21,22)/b11-6+
AuxInfo	1/1/N:16,17,1,2,5,13,3,4,6,7,14,8,9,10,11,12,15,18,19,21,20,22,23/E:(7,8)(9,10)(21,22)/F:m/E:m/CRV:19.5/rA:39nCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;s9;w13;s14;;s16;s10s15;s11;s19;d15;d19;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;;3.4561,-4.0063,0;4.3258,-2.505,0;-.8675,1.5027,0;4.3259,-4.5101,0;5.1956,-3.0089,0;.8675,1.5027,0;.8675,.4975,0;3.4605,-3.0063,0;0,2.0104,0;5.2001,-4.014,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;6.0625,-6.5152,0;6.0639,-5.5152,0;2.5952,-2.505,0;0,3.0104,0;-.866,3.5104,0;3.4634,-1.0063,0;.866,3.5104,0;6.0654,-4.5152,0;-1.3001,.2469,0;0,-.5,0;3.0224,-4.255,0;4.3258,-2.005,0;-1.3012,1.7514,0;4.3237,-5.0101,0;5.6283,-2.7582,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;5.5625,-6.5145,0;6.5625,-6.516,0;6.0618,-7.0152,0;6.5639,-5.516,0;5.5639,-5.5145,0;2.1618,-2.7544,0;
Duplicates	ChEBI191143_t0;ChEBI191143_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191143_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191143_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191143_t0.sdf