CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182477_s0 (97572)

Formula C₂₂H₄₁NO₇

MW 431.57

InChIKey VKFZVQCKAPPEFZ-RAEPIZMBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 24

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.84

logP 2.2774

PSA 147.32

MR 116.815

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -362.64959

PM7_Total_Energy_ev -5510.805

PM7_Electronic_Energy_ev -52424.862

PM7_Dipole_Debye 4.38768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.987

PM7_LUMO_Energy_ev 0.348

PM7_COSMO_Area_square_ang 439.21

PM7_COSMO_Volue_cubic_ang 590.14

PM7_Electron_Affinity_ev -0.348

PM7_Ionization_Energy_ev 9.987

PM7_Energy_Gap_ev 10.335

PM7_Global_Hardness_ev 5.1675

PM7_Global_Softness_ev 0.1935171746492501

PM7_Chemical_Potential_ev -4.8195

PM7_Electronigativity_ev 4.8195

PM7_Back_Donation_Energy_ev -1.291875

PM7_Electrophilicity_ev 2.2474678519593616

OPENEYE_Name (~{E},2~{S},3~{S},4~{R},5~{S},14~{R})-2-acetamido-3,4,5,14-tetrahydroxy-icos-6-enoic acid

SMILES C(=CC(C(C(C(C(=O)O)NC(=O)C)O)O)O)CCCCCCC(CCCCCC)O

Canonical_SMILES CCCCCC[C@H](CCCCCC/C=C/[C@@H]([C@H]([C@H]([C@@H](C(=O)O)NC(=O)C)O)O)O)O

InChI 1/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)20(27)21(28)19(22(29)30)23-16(2)24/h12,15,17-21,25-28H,3-11,13-14H2,1-2H3,(H,23,24)(H,29,30)/f/h23,29H

InChI_3D 1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)20(27)21(28)19(22(29)30)23-16(2)24/h12,15,17-21,25-28H,3-11,13-14H2,1-2H3,(H,23,24)(H,29,30)/b15-12+/t17-,18+,19+,20-,21+/m1/s1

AuxInfo 1/1/N:6,5,8,10,12,11,9,13,7,14,15,1,16,17,2,3,20,18,19,21,22,4,23,24,28,27,29,30,25,26/E:(29,30)/F:6,5,8,10,12,11,9,13,7,14,15,1,16,17,2,3,20,18,19,21,22,4,23,24,28,27,29,30,26,25/rA:71cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2;s4;s16s17;s18;s19s21;s3s19;d3;d4;s4;s18;s20;s21;s22;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s26;s27;s28;s29;s30;/rC:;-.5,-.866,0;-6,-1.7321,0;-4.5,.134,0;-7,-1.7321,0;-6.5,11.2583,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;-1.5,-.866,0;-4.5,-.866,0;-3.5,6.0622,0;-2.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-5.5,-2.5981,0;-3.634,.634,0;-5.366,.634,0;-1.5,-1.866,0;-4.366,5.5622,0;-2.5,.134,0;-3.5,-1.866,0;.5,0,0;-.25,-1.299,0;-7,-2.2321,0;-7,-1.2321,0;-7.5,-1.7321,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.5,-.366,0;-4.5,-1.366,0;-3.067,6.3122,0;-2.5,-1.366,0;-3.5,-.366,0;-5.75,-.433,0;-5.366,1.134,0;-1.067,-2.116,0;-4.799,5.8122,0;-2.067,.384,0;-3.933,-2.116,0;

Duplicates ChEBI182477_s0;ChEBI187239

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182477_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182477_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182477_s0.sdf

Formula	C₂₂H₄₁NO₇
MW	431.57
InChIKey	VKFZVQCKAPPEFZ-RAEPIZMBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	24
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.84
logP	2.2774
PSA	147.32
MR	116.815
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-362.64959
PM7_Total_Energy_ev	-5510.805
PM7_Electronic_Energy_ev	-52424.862
PM7_Dipole_Debye	4.38768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.987
PM7_LUMO_Energy_ev	0.348
PM7_COSMO_Area_square_ang	439.21
PM7_COSMO_Volue_cubic_ang	590.14
PM7_Electron_Affinity_ev	-0.348
PM7_Ionization_Energy_ev	9.987
PM7_Energy_Gap_ev	10.335
PM7_Global_Hardness_ev	5.1675
PM7_Global_Softness_ev	0.1935171746492501
PM7_Chemical_Potential_ev	-4.8195
PM7_Electronigativity_ev	4.8195
PM7_Back_Donation_Energy_ev	-1.291875
PM7_Electrophilicity_ev	2.2474678519593616
OPENEYE_Name	(~{E},2~{S},3~{S},4~{R},5~{S},14~{R})-2-acetamido-3,4,5,14-tetrahydroxy-icos-6-enoic acid
SMILES	C(=CC(C(C(C(C(=O)O)NC(=O)C)O)O)O)CCCCCCC(CCCCCC)O
Canonical_SMILES	CCCCCC[C@H](CCCCCC/C=C/[C@@H]([C@H]([C@H]([C@@H](C(=O)O)NC(=O)C)O)O)O)O
InChI	1/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)20(27)21(28)19(22(29)30)23-16(2)24/h12,15,17-21,25-28H,3-11,13-14H2,1-2H3,(H,23,24)(H,29,30)/f/h23,29H
InChI_3D	1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)20(27)21(28)19(22(29)30)23-16(2)24/h12,15,17-21,25-28H,3-11,13-14H2,1-2H3,(H,23,24)(H,29,30)/b15-12+/t17-,18+,19+,20-,21+/m1/s1
AuxInfo	1/1/N:6,5,8,10,12,11,9,13,7,14,15,1,16,17,2,3,20,18,19,21,22,4,23,24,28,27,29,30,25,26/E:(29,30)/F:6,5,8,10,12,11,9,13,7,14,15,1,16,17,2,3,20,18,19,21,22,4,23,24,28,27,29,30,26,25/rA:71cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2;s4;s16s17;s18;s19s21;s3s19;d3;d4;s4;s18;s20;s21;s22;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s26;s27;s28;s29;s30;/rC:;-.5,-.866,0;-6,-1.7321,0;-4.5,.134,0;-7,-1.7321,0;-6.5,11.2583,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;-1.5,-.866,0;-4.5,-.866,0;-3.5,6.0622,0;-2.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-5.5,-2.5981,0;-3.634,.634,0;-5.366,.634,0;-1.5,-1.866,0;-4.366,5.5622,0;-2.5,.134,0;-3.5,-1.866,0;.5,0,0;-.25,-1.299,0;-7,-2.2321,0;-7,-1.2321,0;-7.5,-1.7321,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.5,-.366,0;-4.5,-1.366,0;-3.067,6.3122,0;-2.5,-1.366,0;-3.5,-.366,0;-5.75,-.433,0;-5.366,1.134,0;-1.067,-2.116,0;-4.799,5.8122,0;-2.067,.384,0;-3.933,-2.116,0;
Duplicates	ChEBI182477_s0;ChEBI187239
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182477_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182477_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182477_s0.sdf