CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188528_s0 (102834)

Formula C₂₃H₃₃NO₄

MW 387.52

InChIKey TVFBRUKGDMJDMC-LVDDXYSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 5.004

PSA 86.63

MR 114.169

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.55011

PM7_Total_Energy_ev -4638.91568

PM7_Electronic_Energy_ev -38280.48838

PM7_Dipole_Debye 5.6317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -0.432

PM7_COSMO_Area_square_ang 459.35

PM7_COSMO_Volue_cubic_ang 513.16

PM7_Electron_Affinity_ev 0.432

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 2.6039479420997558

OPENEYE_Name (2~{S})-2-[[(2~{E},4~{E},6~{R})-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)NC(=O)C=CC(=CC(C)CCCCCC)C)O

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

InChI 1/C23H33NO4/c1-4-5-6-7-8-17(2)15-18(3)9-14-22(26)24-21(23(27)28)16-19-10-12-20(25)13-11-19/h9-15,17,21,25H,4-8,16H2,1-3H3,(H,24,26)(H,27,28)/f/h24,27H

InChI_3D 1S/C23H33NO4/c1-4-5-6-7-8-17(2)15-18(3)9-14-22(26)24-21(23(27)28)16-19-10-12-20(25)13-11-19/h9-15,17,21,25H,4-8,16H2,1-3H3,(H,24,26)(H,27,28)/b14-9+,18-15+/t17-,21+/m1/s1

AuxInfo 1/1/N:14,15,13,17,18,19,20,21,7,1,2,3,4,8,9,16,22,10,5,6,23,11,12,24,27,25,26,28/E:(10,11)(12,13)(27,28)/F:14,15,13,17,18,19,20,21,7,1,2,3,4,8,9,16,22,10,5,6,23,11,12,24,27,25,28,26/E:(10,11)(12,13)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;s7w9;s8;;s10;;;s5;s14;s17;s18;s19;s20;s9s15s21;s12s16;s11s23;d11;d12;s6;s12;s1;s2;s3;s4;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3,-2.75,0;2.5,-1.884,0;4.5,-3.616,0;4,-2.75,0;1.5,-1.884,0;0,-3.75,0;4.5,-1.884,0;9.1962,-7.482,0;3.5,-5.3481,0;0,-1.75,0;8.3301,-6.982,0;7.4641,-6.482,0;6.5981,-5.982,0;5.7321,-5.482,0;4.866,-4.982,0;4,-4.482,0;0,-2.75,0;1,-2.75,0;1,-1.0179,0;.866,-4.25,0;0,3.0104,0;-.866,-4.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.75,-3.183,0;2.75,-1.451,0;5,-3.616,0;4.933,-2.134,0;4.067,-1.634,0;4.75,-1.451,0;9.4462,-7.049,0;8.9462,-7.9151,0;9.6292,-7.732,0;3.067,-5.0981,0;3.933,-5.5981,0;3.25,-5.7811,0;-.5,-1.75,0;.5,-1.75,0;8.0801,-7.4151,0;8.5801,-6.549,0;7.2141,-6.9151,0;7.7141,-6.049,0;6.3481,-6.4151,0;6.8481,-5.549,0;5.9821,-5.049,0;5.4821,-5.9151,0;5.116,-4.549,0;4.616,-5.4151,0;3.567,-4.232,0;-.5,-2.75,0;1.25,-3.183,0;-.433,3.2604,0;-.866,-4.75,0;

Duplicates ChEBI188528_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188528_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188528_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188528_s0.sdf

Formula	C₂₃H₃₃NO₄
MW	387.52
InChIKey	TVFBRUKGDMJDMC-LVDDXYSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	5.004
PSA	86.63
MR	114.169
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.55011
PM7_Total_Energy_ev	-4638.91568
PM7_Electronic_Energy_ev	-38280.48838
PM7_Dipole_Debye	5.6317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-0.432
PM7_COSMO_Area_square_ang	459.35
PM7_COSMO_Volue_cubic_ang	513.16
PM7_Electron_Affinity_ev	0.432
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	2.6039479420997558
OPENEYE_Name	(2~{S})-2-[[(2~{E},4~{E},6~{R})-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)C=CC(=CC(C)CCCCCC)C)O
Canonical_SMILES	CCCCCC[C@H](/C=C(/C=C/C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C)C
InChI	1/C23H33NO4/c1-4-5-6-7-8-17(2)15-18(3)9-14-22(26)24-21(23(27)28)16-19-10-12-20(25)13-11-19/h9-15,17,21,25H,4-8,16H2,1-3H3,(H,24,26)(H,27,28)/f/h24,27H
InChI_3D	1S/C23H33NO4/c1-4-5-6-7-8-17(2)15-18(3)9-14-22(26)24-21(23(27)28)16-19-10-12-20(25)13-11-19/h9-15,17,21,25H,4-8,16H2,1-3H3,(H,24,26)(H,27,28)/b14-9+,18-15+/t17-,21+/m1/s1
AuxInfo	1/1/N:14,15,13,17,18,19,20,21,7,1,2,3,4,8,9,16,22,10,5,6,23,11,12,24,27,25,26,28/E:(10,11)(12,13)(27,28)/F:14,15,13,17,18,19,20,21,7,1,2,3,4,8,9,16,22,10,5,6,23,11,12,24,27,25,28,26/E:(10,11)(12,13)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;s7w9;s8;;s10;;;s5;s14;s17;s18;s19;s20;s9s15s21;s12s16;s11s23;d11;d12;s6;s12;s1;s2;s3;s4;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3,-2.75,0;2.5,-1.884,0;4.5,-3.616,0;4,-2.75,0;1.5,-1.884,0;0,-3.75,0;4.5,-1.884,0;9.1962,-7.482,0;3.5,-5.3481,0;0,-1.75,0;8.3301,-6.982,0;7.4641,-6.482,0;6.5981,-5.982,0;5.7321,-5.482,0;4.866,-4.982,0;4,-4.482,0;0,-2.75,0;1,-2.75,0;1,-1.0179,0;.866,-4.25,0;0,3.0104,0;-.866,-4.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.75,-3.183,0;2.75,-1.451,0;5,-3.616,0;4.933,-2.134,0;4.067,-1.634,0;4.75,-1.451,0;9.4462,-7.049,0;8.9462,-7.9151,0;9.6292,-7.732,0;3.067,-5.0981,0;3.933,-5.5981,0;3.25,-5.7811,0;-.5,-1.75,0;.5,-1.75,0;8.0801,-7.4151,0;8.5801,-6.549,0;7.2141,-6.9151,0;7.7141,-6.049,0;6.3481,-6.4151,0;6.8481,-5.549,0;5.9821,-5.049,0;5.4821,-5.9151,0;5.116,-4.549,0;4.616,-5.4151,0;3.567,-4.232,0;-.5,-2.75,0;1.25,-3.183,0;-.433,3.2604,0;-.866,-4.75,0;
Duplicates	ChEBI188528_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188528_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188528_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188528_s0.sdf