CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182091_s0_p0 (97367)

Formula C₁₅H₂₀N₂O₅

MW 308.33

InChIKey WVFMZTORJFNZPK-CMNYYERHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.42

logP 1.9006

PSA 132.88

MR 81.7089

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.37392

PM7_Total_Energy_ev -3961.6099

PM7_Electronic_Energy_ev -26281.7652

PM7_Dipole_Debye 4.39812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 348.92

PM7_COSMO_Volue_cubic_ang 374.07

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -4.8525

PM7_Electronigativity_ev 4.8525

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 2.846217363713284

OPENEYE_Name (2~{S})-2-amino-6-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexanoic acid

SMILES c1cc(c(cc1C=CC(=O)NCCCCC(C(=O)O)N)O)O

Canonical_SMILES O=C(/C=C/c1ccc(c(c1)O)O)NCCCC[C@@H](C(=O)O)N

InChI 1/C15H20N2O5/c16-11(15(21)22)3-1-2-8-17-14(20)7-5-10-4-6-12(18)13(19)9-10/h4-7,9,11,18-19H,1-3,8,16H2,(H,17,20)(H,21,22)/f/h17,21H

InChI_3D 1S/C15H20N2O5/c16-11(15(21)22)3-1-2-8-17-14(20)7-5-10-4-6-12(18)13(19)9-10/h4-7,9,11,18-19H,1-3,8,16H2,(H,17,20)(H,21,22)/b7-5+/t11-/m0/s1

AuxInfo 1/1/N:11,12,13,1,7,2,8,14,3,4,15,5,6,9,10,16,17,20,21,18,19,22/E:(21,22)/F:11,12,13,1,7,2,8,14,3,4,15,5,6,9,10,16,17,20,21,18,22,19/rA:42cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;s10s13;s15;s9s14;d9;d10;s5;s6;s10;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;5.3389,5.491,0;4.3359,3.4925,0;4.3345,2.4925,0;4.3374,4.4925,0;4.333,1.4925,0;4.3389,5.4925,0;4.3403,6.4925,0;4.3316,.4925,0;3.4634,-1.0063,0;5.8401,6.3563,0;-1.735,2.0001,0;0,3.0104,0;5.8376,4.6243,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.8359,3.4917,0;3.836,3.4932,0;3.8345,2.4932,0;4.8345,2.4917,0;4.8374,4.4917,0;3.8374,4.4932,0;3.833,1.4932,0;4.833,1.4917,0;3.8389,5.4932,0;4.7737,6.7418,0;3.9077,6.7431,0;4.7642,.2418,0;-2.1673,1.7489,0;-.433,3.2604,0;6.3376,4.6235,0;

Duplicates ChEBI182091_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182091_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182091_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182091_s0_p0.sdf

Formula	C₁₅H₂₀N₂O₅
MW	308.33
InChIKey	WVFMZTORJFNZPK-CMNYYERHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.42
logP	1.9006
PSA	132.88
MR	81.7089
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.37392
PM7_Total_Energy_ev	-3961.6099
PM7_Electronic_Energy_ev	-26281.7652
PM7_Dipole_Debye	4.39812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	348.92
PM7_COSMO_Volue_cubic_ang	374.07
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-4.8525
PM7_Electronigativity_ev	4.8525
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	2.846217363713284
OPENEYE_Name	(2~{S})-2-amino-6-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexanoic acid
SMILES	c1cc(c(cc1C=CC(=O)NCCCCC(C(=O)O)N)O)O
Canonical_SMILES	O=C(/C=C/c1ccc(c(c1)O)O)NCCCC[C@@H](C(=O)O)N
InChI	1/C15H20N2O5/c16-11(15(21)22)3-1-2-8-17-14(20)7-5-10-4-6-12(18)13(19)9-10/h4-7,9,11,18-19H,1-3,8,16H2,(H,17,20)(H,21,22)/f/h17,21H
InChI_3D	1S/C15H20N2O5/c16-11(15(21)22)3-1-2-8-17-14(20)7-5-10-4-6-12(18)13(19)9-10/h4-7,9,11,18-19H,1-3,8,16H2,(H,17,20)(H,21,22)/b7-5+/t11-/m0/s1
AuxInfo	1/1/N:11,12,13,1,7,2,8,14,3,4,15,5,6,9,10,16,17,20,21,18,19,22/E:(21,22)/F:11,12,13,1,7,2,8,14,3,4,15,5,6,9,10,16,17,20,21,18,22,19/rA:42cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;s10s13;s15;s9s14;d9;d10;s5;s6;s10;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;5.3389,5.491,0;4.3359,3.4925,0;4.3345,2.4925,0;4.3374,4.4925,0;4.333,1.4925,0;4.3389,5.4925,0;4.3403,6.4925,0;4.3316,.4925,0;3.4634,-1.0063,0;5.8401,6.3563,0;-1.735,2.0001,0;0,3.0104,0;5.8376,4.6243,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.8359,3.4917,0;3.836,3.4932,0;3.8345,2.4932,0;4.8345,2.4917,0;4.8374,4.4917,0;3.8374,4.4932,0;3.833,1.4932,0;4.833,1.4917,0;3.8389,5.4932,0;4.7737,6.7418,0;3.9077,6.7431,0;4.7642,.2418,0;-2.1673,1.7489,0;-.433,3.2604,0;6.3376,4.6235,0;
Duplicates	ChEBI182091_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182091_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182091_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182091_s0_p0.sdf