CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181458_p0 (96998)

Formula C₂₁H₃₇NO₆

MW 399.53

InChIKey AHRPEPPVBKPDJQ-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 21

Unbranched_Chain 9

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP 2.7853

PSA 141.08

MR 110.316

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.86228

PM7_Total_Energy_ev -5037.509

PM7_Electronic_Energy_ev -44801.84187

PM7_Dipole_Debye 5.33311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.963

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 426.38

PM7_COSMO_Volue_cubic_ang 551.56

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 9.963

PM7_Energy_Gap_ev 9.868

PM7_Global_Hardness_ev 4.934

PM7_Global_Softness_ev 0.20267531414673692

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -1.2335

PM7_Electrophilicity_ev 2.562914572355087

OPENEYE_Name (2~{S},3~{R},4~{R},6~{E},12~{E})-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-icosa-6,12-dienoic acid

SMILES C(=CCCCCC=CCC(C(C(C(=O)O)(CO)N)O)O)C(=O)CCCCCC

Canonical_SMILES CCCCCCC(=O)/C=C/CCCC/C=C/C[C@H]([C@@H]([C@](C(=O)O)(CO)N)O)O

InChI 1/C21H37NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,11-12,14,18-19,23,25-26H,2-8,10,13,15-16,22H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C21H37NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,11-12,14,18-19,23,25-26H,2-8,10,13,15-16,22H2,1H3,(H,27,28)/b12-9+,14-11+/t18-,19+,21+/m1/s1

AuxInfo 1/1/N:7,12,16,17,14,13,9,8,3,15,2,4,11,1,10,18,5,19,20,6,21,22,26,23,27,28,24,25/E:(27,28)/F:7,12,16,17,14,13,9,8,3,15,2,4,11,1,10,18,5,19,20,6,21,22,26,23,27,28,25,24/rA:65cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;s2;s3;s4;s5;s7;s8;s9s13;s11;s12;s15s16;;s10;s19;s6s18s20;s21;d5;d6;s6;s18;s19;s20;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s25;s26;s27;s28;/rC:;-.5,-.866,0;-5.5,-.866,0;-6,-1.7321,0;-.5,.866,0;-10,-.7321,0;2.5,6.0622,0;-1.5,-.866,0;-4.5,-.866,0;-7,-1.7321,0;0,1.7321,0;2,5.1962,0;-2.5,-.866,0;-3.5,-.866,0;.5,2.5981,0;1.5,4.3301,0;1,3.4641,0;-11,-1.7321,0;-8,-1.7321,0;-9,-1.7321,0;-10,-1.7321,0;-10,-2.7321,0;-1.5,.866,0;-9.134,-.2321,0;-10.866,-.2321,0;-12,-1.7321,0;-8,-.7321,0;-9,-2.7321,0;.5,0,0;-.25,-1.299,0;-5.75,-.433,0;-5.75,-2.1651,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;-1.5,-.366,0;-1.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-7,-1.2321,0;-7,-2.2321,0;-.433,1.9821,0;.433,1.4821,0;2.433,4.9462,0;1.567,5.4462,0;-2.5,-.366,0;-2.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;.567,3.7141,0;1.433,3.2141,0;-11,-1.2321,0;-11,-2.2321,0;-8,-2.2321,0;-9,-1.2321,0;-10.433,-2.9821,0;-9.567,-2.9821,0;-10.866,.2679,0;-12.25,-1.299,0;-7.567,-.4821,0;-8.567,-2.9821,0;

Duplicates ChEBI181458_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181458_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181458_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181458_p0.sdf

Formula	C₂₁H₃₇NO₆
MW	399.53
InChIKey	AHRPEPPVBKPDJQ-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	21
Unbranched_Chain	9
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	2.7853
PSA	141.08
MR	110.316
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.86228
PM7_Total_Energy_ev	-5037.509
PM7_Electronic_Energy_ev	-44801.84187
PM7_Dipole_Debye	5.33311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.963
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	426.38
PM7_COSMO_Volue_cubic_ang	551.56
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	9.963
PM7_Energy_Gap_ev	9.868
PM7_Global_Hardness_ev	4.934
PM7_Global_Softness_ev	0.20267531414673692
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-1.2335
PM7_Electrophilicity_ev	2.562914572355087
OPENEYE_Name	(2~{S},3~{R},4~{R},6~{E},12~{E})-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-icosa-6,12-dienoic acid
SMILES	C(=CCCCCC=CCC(C(C(C(=O)O)(CO)N)O)O)C(=O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)/C=C/CCCC/C=C/C[C@H]([C@@H]([C@](C(=O)O)(CO)N)O)O
InChI	1/C21H37NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,11-12,14,18-19,23,25-26H,2-8,10,13,15-16,22H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C21H37NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,11-12,14,18-19,23,25-26H,2-8,10,13,15-16,22H2,1H3,(H,27,28)/b12-9+,14-11+/t18-,19+,21+/m1/s1
AuxInfo	1/1/N:7,12,16,17,14,13,9,8,3,15,2,4,11,1,10,18,5,19,20,6,21,22,26,23,27,28,24,25/E:(27,28)/F:7,12,16,17,14,13,9,8,3,15,2,4,11,1,10,18,5,19,20,6,21,22,26,23,27,28,25,24/rA:65cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;s2;s3;s4;s5;s7;s8;s9s13;s11;s12;s15s16;;s10;s19;s6s18s20;s21;d5;d6;s6;s18;s19;s20;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s25;s26;s27;s28;/rC:;-.5,-.866,0;-5.5,-.866,0;-6,-1.7321,0;-.5,.866,0;-10,-.7321,0;2.5,6.0622,0;-1.5,-.866,0;-4.5,-.866,0;-7,-1.7321,0;0,1.7321,0;2,5.1962,0;-2.5,-.866,0;-3.5,-.866,0;.5,2.5981,0;1.5,4.3301,0;1,3.4641,0;-11,-1.7321,0;-8,-1.7321,0;-9,-1.7321,0;-10,-1.7321,0;-10,-2.7321,0;-1.5,.866,0;-9.134,-.2321,0;-10.866,-.2321,0;-12,-1.7321,0;-8,-.7321,0;-9,-2.7321,0;.5,0,0;-.25,-1.299,0;-5.75,-.433,0;-5.75,-2.1651,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;-1.5,-.366,0;-1.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-7,-1.2321,0;-7,-2.2321,0;-.433,1.9821,0;.433,1.4821,0;2.433,4.9462,0;1.567,5.4462,0;-2.5,-.366,0;-2.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;.567,3.7141,0;1.433,3.2141,0;-11,-1.2321,0;-11,-2.2321,0;-8,-2.2321,0;-9,-1.2321,0;-10.433,-2.9821,0;-9.567,-2.9821,0;-10.866,.2679,0;-12.25,-1.299,0;-7.567,-.4821,0;-8.567,-2.9821,0;
Duplicates	ChEBI181458_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181458_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181458_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181458_p0.sdf