CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185885_t1 (2527703)

Formula C₁₈H₁₅N₂O₅

MW 339.33

InChIKey QPDGPVCCWBXOHQ-CRAGSYKWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.3342

PSA 112.22

MR 93.8435

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.58101

PM7_Total_Energy_ev -4261.39219

PM7_Electronic_Energy_ev -29833.9088

PM7_Dipole_Debye 13.92544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.581

PM7_LUMO_Energy_ev 1.24

PM7_COSMO_Area_square_ang 354.07

PM7_COSMO_Volue_cubic_ang 395.82

PM7_Electron_Affinity_ev -1.24

PM7_Ionization_Energy_ev 5.581

PM7_Energy_Gap_ev 6.821

PM7_Global_Hardness_ev 3.4105

PM7_Global_Softness_ev 0.2932121389825539

PM7_Chemical_Potential_ev -2.1705

PM7_Electronigativity_ev 2.1705

PM7_Back_Donation_Energy_ev -0.852625

PM7_Electrophilicity_ev 0.6906714924497874

OPENEYE_Name (2~{S})-3-(4-nitrophenyl)-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoate

SMILES c1ccc(cc1)C=CC(=O)NC(C(=O)[O-])Cc2ccc(cc2)N(=O)=O

Canonical_SMILES O=C(N[C@H](C(=O)O)Cc1ccc(cc1)N(=O)=O)/C=C/c1ccccc1

InChI 1/C18H16N2O5/c21-17(11-8-13-4-2-1-3-5-13)19-16(18(22)23)12-14-6-9-15(10-7-14)20(24)25/h1-11,16H,12H2,(H,19,21)(H,22,23)/p-1/fC18H15N2O5/h19H/q-1

InChI_3D 1S/C18H16N2O5/c21-17(11-8-13-4-2-1-3-5-13)19-16(18(22)23)12-14-6-9-15(10-7-14)20(24)25/h1-11,16H,12H2,(H,19,21)(H,22,23)/b11-8+/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,13,8,9,14,17,10,11,12,18,15,16,19,20,22,23,25,21,24/E:(2,3)(4,5)(6,7)(9,10)(22,23)(24,25)/F:m/E:m/CRV:20.5/rA:40cCCCCCCCCCCCCCCCCCCNNOOOOO-HHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s14;;s11;s16s17;s15s18;s12;d20;d15;d16;d20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,8.5079,0;-.8646,8.5079,0;-2.5996,9.5131,0;-.8646,9.5131,0;0,2.0104,0;-1.7321,8.0104,0;-1.7321,10.0208,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-2.7321,6.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;-1.7321,5.0104,0;-1.7321,11.0208,0;-2.5981,11.5208,0;0,5.0104,0;-3.2321,6.8764,0;-.866,11.5208,0;-3.2321,5.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,8.2573,0;-.4319,8.2573,0;-3.0333,9.7618,0;-.4308,9.7618,0;.433,3.2604,0;-1.299,3.2604,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-1.2321,6.0104,0;-2.1651,4.7604,0;

Duplicates CHEMBL5185885_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185885_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185885_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185885_t1.sdf

Formula	C₁₈H₁₅N₂O₅
MW	339.33
InChIKey	QPDGPVCCWBXOHQ-CRAGSYKWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.3342
PSA	112.22
MR	93.8435
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.58101
PM7_Total_Energy_ev	-4261.39219
PM7_Electronic_Energy_ev	-29833.9088
PM7_Dipole_Debye	13.92544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.581
PM7_LUMO_Energy_ev	1.24
PM7_COSMO_Area_square_ang	354.07
PM7_COSMO_Volue_cubic_ang	395.82
PM7_Electron_Affinity_ev	-1.24
PM7_Ionization_Energy_ev	5.581
PM7_Energy_Gap_ev	6.821
PM7_Global_Hardness_ev	3.4105
PM7_Global_Softness_ev	0.2932121389825539
PM7_Chemical_Potential_ev	-2.1705
PM7_Electronigativity_ev	2.1705
PM7_Back_Donation_Energy_ev	-0.852625
PM7_Electrophilicity_ev	0.6906714924497874
OPENEYE_Name	(2~{S})-3-(4-nitrophenyl)-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoate
SMILES	c1ccc(cc1)C=CC(=O)NC(C(=O)[O-])Cc2ccc(cc2)N(=O)=O
Canonical_SMILES	O=C(N[C@H](C(=O)O)Cc1ccc(cc1)N(=O)=O)/C=C/c1ccccc1
InChI	1/C18H16N2O5/c21-17(11-8-13-4-2-1-3-5-13)19-16(18(22)23)12-14-6-9-15(10-7-14)20(24)25/h1-11,16H,12H2,(H,19,21)(H,22,23)/p-1/fC18H15N2O5/h19H/q-1
InChI_3D	1S/C18H16N2O5/c21-17(11-8-13-4-2-1-3-5-13)19-16(18(22)23)12-14-6-9-15(10-7-14)20(24)25/h1-11,16H,12H2,(H,19,21)(H,22,23)/b11-8+/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,13,8,9,14,17,10,11,12,18,15,16,19,20,22,23,25,21,24/E:(2,3)(4,5)(6,7)(9,10)(22,23)(24,25)/F:m/E:m/CRV:20.5/rA:40cCCCCCCCCCCCCCCCCCCNNOOOOO-HHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s14;;s11;s16s17;s15s18;s12;d20;d15;d16;d20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,8.5079,0;-.8646,8.5079,0;-2.5996,9.5131,0;-.8646,9.5131,0;0,2.0104,0;-1.7321,8.0104,0;-1.7321,10.0208,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-2.7321,6.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;-1.7321,5.0104,0;-1.7321,11.0208,0;-2.5981,11.5208,0;0,5.0104,0;-3.2321,6.8764,0;-.866,11.5208,0;-3.2321,5.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,8.2573,0;-.4319,8.2573,0;-3.0333,9.7618,0;-.4308,9.7618,0;.433,3.2604,0;-1.299,3.2604,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-1.2321,6.0104,0;-2.1651,4.7604,0;
Duplicates	CHEMBL5185885_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185885_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185885_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185885_t1.sdf