CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16305 (5542)

Formula C₁₉H₂₀N₂O₄

MW 340.38

InChIKey NTRBNFOLBJWRAO-OOPQEEFJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.8616

PSA 95.5

MR 92.9552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.50739

PM7_Total_Energy_ev -4157.7696

PM7_Electronic_Energy_ev -32947.2027

PM7_Dipole_Debye 2.14255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.673

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 332.16

PM7_COSMO_Volue_cubic_ang 424.54

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 9.673

PM7_Energy_Gap_ev 9.179

PM7_Global_Hardness_ev 4.5895

PM7_Global_Softness_ev 0.2178886588953045

PM7_Chemical_Potential_ev -5.0835

PM7_Electronigativity_ev 5.0835

PM7_Back_Donation_Energy_ev -1.147375

PM7_Electrophilicity_ev 2.8153363383810874

OPENEYE_Name (2~{S})-2,5-dibenzamidopentanoic acid

SMILES c1ccc(cc1)C(=O)NCCCC(C(=O)O)NC(=O)c2ccccc2

Canonical_SMILES OC(=O)[C@@H](NC(=O)c1ccccc1)CCCNC(=O)c1ccccc1

InChI 1/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/f/h20-21,24H

InChI_3D 1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,16,7,8,9,10,17,18,11,12,19,13,14,15,20,21,22,23,24,25/E:(3,4)(5,6)(8,9)(10,11)(24,25)/F:1,2,3,4,5,6,16,7,8,9,10,17,18,11,12,19,13,14,15,20,21,22,23,25,24/E:(3,4)(5,6)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;;;s16;s16;s15s17;s13s18;s14s19;d13;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s21;s25;/rC:;-1,11.0208,0;-.8675,.4975,0;.8675,.4975,0;-1.8675,10.5233,0;-.1325,10.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8675,9.5181,0;-.1325,9.5181,0;0,2.0104,0;-1,9.0104,0;0,3.0104,0;-1,8.0104,0;-2.866,6.5104,0;-.866,5.5104,0;-.866,6.5104,0;-.866,4.5104,0;-1.866,6.5104,0;-.866,3.5104,0;-1.866,7.5104,0;.866,3.5104,0;-.134,7.5104,0;-3.366,7.3764,0;-3.366,5.6444,0;0,-.5,0;-1,11.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3002,10.7739,0;.3001,10.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3012,9.2694,0;.3012,9.2694,0;-.366,5.5104,0;-1.366,5.5104,0;-.866,7.0104,0;-.366,6.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-1.866,6.0104,0;-1.299,3.2604,0;-2.299,7.7604,0;-3.866,5.6444,0;

Duplicates ChEBI16305

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16305.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16305.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16305.sdf

Formula	C₁₉H₂₀N₂O₄
MW	340.38
InChIKey	NTRBNFOLBJWRAO-OOPQEEFJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.8616
PSA	95.5
MR	92.9552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.50739
PM7_Total_Energy_ev	-4157.7696
PM7_Electronic_Energy_ev	-32947.2027
PM7_Dipole_Debye	2.14255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.673
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	332.16
PM7_COSMO_Volue_cubic_ang	424.54
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	9.673
PM7_Energy_Gap_ev	9.179
PM7_Global_Hardness_ev	4.5895
PM7_Global_Softness_ev	0.2178886588953045
PM7_Chemical_Potential_ev	-5.0835
PM7_Electronigativity_ev	5.0835
PM7_Back_Donation_Energy_ev	-1.147375
PM7_Electrophilicity_ev	2.8153363383810874
OPENEYE_Name	(2~{S})-2,5-dibenzamidopentanoic acid
SMILES	c1ccc(cc1)C(=O)NCCCC(C(=O)O)NC(=O)c2ccccc2
Canonical_SMILES	OC(=O)[C@@H](NC(=O)c1ccccc1)CCCNC(=O)c1ccccc1
InChI	1/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/f/h20-21,24H
InChI_3D	1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,16,7,8,9,10,17,18,11,12,19,13,14,15,20,21,22,23,24,25/E:(3,4)(5,6)(8,9)(10,11)(24,25)/F:1,2,3,4,5,6,16,7,8,9,10,17,18,11,12,19,13,14,15,20,21,22,23,25,24/E:(3,4)(5,6)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;;;s16;s16;s15s17;s13s18;s14s19;d13;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s21;s25;/rC:;-1,11.0208,0;-.8675,.4975,0;.8675,.4975,0;-1.8675,10.5233,0;-.1325,10.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8675,9.5181,0;-.1325,9.5181,0;0,2.0104,0;-1,9.0104,0;0,3.0104,0;-1,8.0104,0;-2.866,6.5104,0;-.866,5.5104,0;-.866,6.5104,0;-.866,4.5104,0;-1.866,6.5104,0;-.866,3.5104,0;-1.866,7.5104,0;.866,3.5104,0;-.134,7.5104,0;-3.366,7.3764,0;-3.366,5.6444,0;0,-.5,0;-1,11.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3002,10.7739,0;.3001,10.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3012,9.2694,0;.3012,9.2694,0;-.366,5.5104,0;-1.366,5.5104,0;-.866,7.0104,0;-.366,6.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-1.866,6.0104,0;-1.299,3.2604,0;-2.299,7.7604,0;-3.866,5.6444,0;
Duplicates	ChEBI16305
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16305.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16305.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16305.sdf