CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189542 (103751)

Formula C₄₀H₇₉NO₃

MW 622.07

InChIKey FESKEHGEZATRNN-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 39

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 15.38

logP 12.7267

PSA 66.4

MR 198.758

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.15952

PM7_Total_Energy_ev -7056.62773

PM7_Electronic_Energy_ev -81527.68894

PM7_Dipole_Debye 3.61305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev 0.598

PM7_COSMO_Area_square_ang 741.53

PM7_COSMO_Volue_cubic_ang 954.75

PM7_Electron_Affinity_ev -0.598

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 10.039

PM7_Global_Hardness_ev 5.0195

PM7_Global_Softness_ev 0.19922303018228907

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -1.254875

PM7_Electrophilicity_ev 1.9473714762426537

OPENEYE_Name ~{N}-[(1~{S})-1-(hydroxymethyl)-2-oxo-heptadecyl]docosanamide

SMILES C(=O)(CCCCCCCCCCCCCCC)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)CCCCCCCCCCCCCCC)CO

InChI 1/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38,42H,3-37H2,1-2H3,(H,41,44)/f/h41H

InChI_3D 1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38,42H,3-37H2,1-2H3,(H,41,44)/t38-/m0/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,34,36,38,37,35,33,29,30,25,26,21,22,17,18,13,14,9,10,5,6,39,40,1,2,41,44,42,43/F:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s29;s28;s30;s32;s33;s34;s35;s36s37;;s1s39;s2s40;d1;d2;s39;s3;s3;s3;s4;s4;s4;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;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s44;/rC:;.366,2.366,0;-7.5,-12.9904,0;18.5526,12.866,0;-.5,-.866,0;1.2321,2.866,0;-7,-12.1244,0;17.6865,12.366,0;-1,-1.7321,0;2.0981,3.366,0;-6.5,-11.2583,0;16.8205,11.866,0;-1.5,-2.5981,0;2.9641,3.866,0;-6,-10.3923,0;15.9545,11.366,0;-2,-3.4641,0;3.8301,4.366,0;-5.5,-9.5263,0;15.0885,10.866,0;-2.5,-4.3301,0;4.6962,4.866,0;-5,-8.6603,0;14.2224,10.366,0;-3,-5.1962,0;5.5622,5.366,0;-4.5,-7.7942,0;13.3564,9.866,0;-3.5,-6.0622,0;6.4282,5.866,0;-4,-6.9282,0;12.4904,9.366,0;7.2942,6.366,0;11.6244,8.866,0;8.1603,6.866,0;10.7583,8.366,0;9.0263,7.366,0;9.8923,7.866,0;-1,1.7321,0;-.5,.866,0;.366,1.366,0;1,0,0;-.5,2.866,0;-1.5,2.5981,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;18.8026,12.433,0;18.3026,13.299,0;18.9856,13.116,0;-.067,-1.116,0;-.933,-.616,0;.9821,3.299,0;1.4821,2.433,0;-6.567,-12.3744,0;-7.433,-11.8744,0;17.4365,12.799,0;17.9365,11.933,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.8481,3.799,0;2.3481,2.933,0;-6.067,-11.5083,0;-6.933,-11.0083,0;16.5705,12.299,0;17.0705,11.433,0;-1.067,-2.8481,0;-1.933,-2.3481,0;2.7141,4.299,0;3.2141,3.433,0;-5.567,-10.6423,0;-6.433,-10.1423,0;15.7045,11.799,0;16.2045,10.933,0;-1.567,-3.7141,0;-2.433,-3.2141,0;3.5801,4.799,0;4.0801,3.933,0;-5.067,-9.7763,0;-5.933,-9.2763,0;14.8385,11.299,0;15.3385,10.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;4.4462,5.299,0;4.9462,4.433,0;-4.567,-8.9103,0;-5.433,-8.4103,0;13.9724,10.799,0;14.4724,9.933,0;-3.433,-4.9462,0;-2.567,-5.4462,0;5.3122,5.799,0;5.8122,4.933,0;-4.067,-8.0442,0;-4.933,-7.5442,0;13.1064,10.299,0;13.6064,9.433,0;-3.933,-5.8122,0;-3.067,-6.3122,0;6.6782,5.433,0;6.1782,6.299,0;-3.567,-7.1782,0;-4.433,-6.6782,0;12.2404,9.799,0;12.7404,8.933,0;7.5442,5.933,0;7.0442,6.799,0;11.3744,9.299,0;11.8744,8.433,0;8.4103,6.433,0;7.9103,7.299,0;10.5083,8.799,0;11.0083,7.933,0;9.2763,6.933,0;8.7763,7.799,0;9.6423,8.299,0;10.1423,7.433,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,.616,0;.799,1.116,0;-2,2.5981,0;

Duplicates ChEBI189542

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189542.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189542.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189542.sdf

Formula	C₄₀H₇₉NO₃
MW	622.07
InChIKey	FESKEHGEZATRNN-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	39
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	15.38
logP	12.7267
PSA	66.4
MR	198.758
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.15952
PM7_Total_Energy_ev	-7056.62773
PM7_Electronic_Energy_ev	-81527.68894
PM7_Dipole_Debye	3.61305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	0.598
PM7_COSMO_Area_square_ang	741.53
PM7_COSMO_Volue_cubic_ang	954.75
PM7_Electron_Affinity_ev	-0.598
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	10.039
PM7_Global_Hardness_ev	5.0195
PM7_Global_Softness_ev	0.19922303018228907
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-1.254875
PM7_Electrophilicity_ev	1.9473714762426537
OPENEYE_Name	~{N}-[(1~{S})-1-(hydroxymethyl)-2-oxo-heptadecyl]docosanamide
SMILES	C(=O)(CCCCCCCCCCCCCCC)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)CCCCCCCCCCCCCCC)CO
InChI	1/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38,42H,3-37H2,1-2H3,(H,41,44)/f/h41H
InChI_3D	1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38,42H,3-37H2,1-2H3,(H,41,44)/t38-/m0/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,34,36,38,37,35,33,29,30,25,26,21,22,17,18,13,14,9,10,5,6,39,40,1,2,41,44,42,43/F:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s29;s28;s30;s32;s33;s34;s35;s36s37;;s1s39;s2s40;d1;d2;s39;s3;s3;s3;s4;s4;s4;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;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s44;/rC:;.366,2.366,0;-7.5,-12.9904,0;18.5526,12.866,0;-.5,-.866,0;1.2321,2.866,0;-7,-12.1244,0;17.6865,12.366,0;-1,-1.7321,0;2.0981,3.366,0;-6.5,-11.2583,0;16.8205,11.866,0;-1.5,-2.5981,0;2.9641,3.866,0;-6,-10.3923,0;15.9545,11.366,0;-2,-3.4641,0;3.8301,4.366,0;-5.5,-9.5263,0;15.0885,10.866,0;-2.5,-4.3301,0;4.6962,4.866,0;-5,-8.6603,0;14.2224,10.366,0;-3,-5.1962,0;5.5622,5.366,0;-4.5,-7.7942,0;13.3564,9.866,0;-3.5,-6.0622,0;6.4282,5.866,0;-4,-6.9282,0;12.4904,9.366,0;7.2942,6.366,0;11.6244,8.866,0;8.1603,6.866,0;10.7583,8.366,0;9.0263,7.366,0;9.8923,7.866,0;-1,1.7321,0;-.5,.866,0;.366,1.366,0;1,0,0;-.5,2.866,0;-1.5,2.5981,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;18.8026,12.433,0;18.3026,13.299,0;18.9856,13.116,0;-.067,-1.116,0;-.933,-.616,0;.9821,3.299,0;1.4821,2.433,0;-6.567,-12.3744,0;-7.433,-11.8744,0;17.4365,12.799,0;17.9365,11.933,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.8481,3.799,0;2.3481,2.933,0;-6.067,-11.5083,0;-6.933,-11.0083,0;16.5705,12.299,0;17.0705,11.433,0;-1.067,-2.8481,0;-1.933,-2.3481,0;2.7141,4.299,0;3.2141,3.433,0;-5.567,-10.6423,0;-6.433,-10.1423,0;15.7045,11.799,0;16.2045,10.933,0;-1.567,-3.7141,0;-2.433,-3.2141,0;3.5801,4.799,0;4.0801,3.933,0;-5.067,-9.7763,0;-5.933,-9.2763,0;14.8385,11.299,0;15.3385,10.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;4.4462,5.299,0;4.9462,4.433,0;-4.567,-8.9103,0;-5.433,-8.4103,0;13.9724,10.799,0;14.4724,9.933,0;-3.433,-4.9462,0;-2.567,-5.4462,0;5.3122,5.799,0;5.8122,4.933,0;-4.067,-8.0442,0;-4.933,-7.5442,0;13.1064,10.299,0;13.6064,9.433,0;-3.933,-5.8122,0;-3.067,-6.3122,0;6.6782,5.433,0;6.1782,6.299,0;-3.567,-7.1782,0;-4.433,-6.6782,0;12.2404,9.799,0;12.7404,8.933,0;7.5442,5.933,0;7.0442,6.799,0;11.3744,9.299,0;11.8744,8.433,0;8.4103,6.433,0;7.9103,7.299,0;10.5083,8.799,0;11.0083,7.933,0;9.2763,6.933,0;8.7763,7.799,0;9.6423,8.299,0;10.1423,7.433,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,.616,0;.799,1.116,0;-2,2.5981,0;
Duplicates	ChEBI189542
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189542.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189542.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189542.sdf