CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188764 (103057)

Formula C₂₂H₄₃NO₄

MW 385.59

InChIKey IJUQYYAQRYPAMG-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 21

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.98

logP 5.2873

PSA 75.63

MR 113.316

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.18858

PM7_Total_Energy_ev -4653.13987

PM7_Electronic_Energy_ev -37117.03008

PM7_Dipole_Debye 1.05959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev 0.92

PM7_COSMO_Area_square_ang 509.97

PM7_COSMO_Volue_cubic_ang 547.99

PM7_Electron_Affinity_ev -0.92

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 10.677

PM7_Global_Hardness_ev 5.3385

PM7_Global_Softness_ev 0.18731853516905497

PM7_Chemical_Potential_ev -4.4185

PM7_Electronigativity_ev 4.4185

PM7_Back_Donation_Energy_ev -1.334625

PM7_Electrophilicity_ev 1.828523204083544

OPENEYE_Name [(2~{S},3~{R})-2-acetamido-3-hydroxy-octadecyl] acetate

SMILES C(=O)(C)NC(COC(=O)C)C(CCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)C)COC(=O)C)O

InChI 1/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)21(23-19(2)24)18-27-20(3)25/h21-22,26H,4-18H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)21(23-19(2)24)18-27-20(3)25/h21-22,26H,4-18H2,1-3H3,(H,23,24)/t21-,22+/m0/s1

AuxInfo 1/1/N:5,3,4,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,1,2,21,22,23,24,25,26,27/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;s20;s19s21;s1s21;d1;d2;s22;s2s20;s3;s3;s3;s4;s4;s4;s5;s5;s5;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;s18;s19;s19;s20;s20;s21;s22;s23;s26;/rC:;2.5981,1.2321,0;-.5,-.866,0;3.4641,.7321,0;-13.8564,9.732,0;-12.9904,9.232,0;-12.1244,8.732,0;-11.2583,8.232,0;-10.3923,7.732,0;-9.5263,7.232,0;-8.6603,6.732,0;-7.7942,6.232,0;-6.9282,5.732,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-1.7321,2.7321,0;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;2.5981,2.2321,0;-.366,3.0981,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.7141,1.1651,0;3.2141,.299,0;3.8971,.4821,0;-13.6064,10.1651,0;-14.1064,9.299,0;-14.2894,9.982,0;-13.2404,8.799,0;-12.7404,9.6651,0;-12.3744,8.299,0;-11.8744,9.1651,0;-11.0083,8.6651,0;-11.5083,7.799,0;-10.1423,8.1651,0;-10.6423,7.299,0;-9.2763,7.6651,0;-9.7763,6.799,0;-8.4103,7.1651,0;-8.9103,6.299,0;-7.5442,6.6651,0;-8.0442,5.799,0;-6.6782,6.1651,0;-7.1782,5.299,0;-5.8122,5.6651,0;-6.3122,4.799,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;-.616,3.5311,0;

Duplicates ChEBI188764

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188764.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188764.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188764.sdf

Formula	C₂₂H₄₃NO₄
MW	385.59
InChIKey	IJUQYYAQRYPAMG-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	21
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.98
logP	5.2873
PSA	75.63
MR	113.316
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.18858
PM7_Total_Energy_ev	-4653.13987
PM7_Electronic_Energy_ev	-37117.03008
PM7_Dipole_Debye	1.05959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	0.92
PM7_COSMO_Area_square_ang	509.97
PM7_COSMO_Volue_cubic_ang	547.99
PM7_Electron_Affinity_ev	-0.92
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	10.677
PM7_Global_Hardness_ev	5.3385
PM7_Global_Softness_ev	0.18731853516905497
PM7_Chemical_Potential_ev	-4.4185
PM7_Electronigativity_ev	4.4185
PM7_Back_Donation_Energy_ev	-1.334625
PM7_Electrophilicity_ev	1.828523204083544
OPENEYE_Name	[(2~{S},3~{R})-2-acetamido-3-hydroxy-octadecyl] acetate
SMILES	C(=O)(C)NC(COC(=O)C)C(CCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)C)COC(=O)C)O
InChI	1/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)21(23-19(2)24)18-27-20(3)25/h21-22,26H,4-18H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)21(23-19(2)24)18-27-20(3)25/h21-22,26H,4-18H2,1-3H3,(H,23,24)/t21-,22+/m0/s1
AuxInfo	1/1/N:5,3,4,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,1,2,21,22,23,24,25,26,27/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;s20;s19s21;s1s21;d1;d2;s22;s2s20;s3;s3;s3;s4;s4;s4;s5;s5;s5;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;s18;s19;s19;s20;s20;s21;s22;s23;s26;/rC:;2.5981,1.2321,0;-.5,-.866,0;3.4641,.7321,0;-13.8564,9.732,0;-12.9904,9.232,0;-12.1244,8.732,0;-11.2583,8.232,0;-10.3923,7.732,0;-9.5263,7.232,0;-8.6603,6.732,0;-7.7942,6.232,0;-6.9282,5.732,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-1.7321,2.7321,0;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;2.5981,2.2321,0;-.366,3.0981,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.7141,1.1651,0;3.2141,.299,0;3.8971,.4821,0;-13.6064,10.1651,0;-14.1064,9.299,0;-14.2894,9.982,0;-13.2404,8.799,0;-12.7404,9.6651,0;-12.3744,8.299,0;-11.8744,9.1651,0;-11.0083,8.6651,0;-11.5083,7.799,0;-10.1423,8.1651,0;-10.6423,7.299,0;-9.2763,7.6651,0;-9.7763,6.799,0;-8.4103,7.1651,0;-8.9103,6.299,0;-7.5442,6.6651,0;-8.0442,5.799,0;-6.6782,6.1651,0;-7.1782,5.299,0;-5.8122,5.6651,0;-6.3122,4.799,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;-.616,3.5311,0;
Duplicates	ChEBI188764
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188764.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188764.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188764.sdf