CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188236 (102591)

Formula C₄₂H₈₅NO₄

MW 668.14

InChIKey ZQGNZSWBCQGWAO-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 44

Unbranched_Chain 24

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 14.95

logP 12.2711

PSA 89.79

MR 210.495

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.75934

PM7_Total_Energy_ev -7678.90636

PM7_Electronic_Energy_ev -91533.32378

PM7_Dipole_Debye 4.11956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.712

PM7_LUMO_Energy_ev 1.37

PM7_COSMO_Area_square_ang 782.26

PM7_COSMO_Volue_cubic_ang 1024.38

PM7_Electron_Affinity_ev -1.37

PM7_Ionization_Energy_ev 9.712

PM7_Energy_Gap_ev 11.082

PM7_Global_Hardness_ev 5.541

PM7_Global_Softness_ev 0.18047283883775492

PM7_Chemical_Potential_ev -4.171

PM7_Electronigativity_ev 4.171

PM7_Back_Donation_Energy_ev -1.38525

PM7_Electrophilicity_ev 1.569864735607291

OPENEYE_Name 24-hydroxy-~{N}-[(1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadecyl]tetracosanamide

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

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

InChI 1/C42H85NO4/c1-2-3-4-5-6-7-8-18-21-24-27-30-33-36-41(46)40(39-45)43-42(47)37-34-31-28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-32-35-38-44/h40-41,44-46H,2-39H2,1H3,(H,43,47)/f/h43H

InChI_3D 1S/C42H85NO4/c1-2-3-4-5-6-7-8-18-21-24-27-30-33-36-41(46)40(39-45)43-42(47)37-34-31-28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-32-35-38-44/h40-41,44-46H,2-39H2,1H3,(H,43,47)/t40-,41+/m0/s1

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,21,20,22,19,23,18,24,17,25,26,15,27,28,13,29,30,11,31,32,9,33,34,7,35,36,5,37,38,3,39,40,41,42,1,43,45,46,47,44/F:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;;s40;s38s41;s1s41;d1;s39;s40;s42;s2;s2;s2;s3;s3;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;s40;s41;s42;s43;s45;s46;s47;/rC:;-13.8564,9.732,0;-.5,-.866,0;-12.9904,9.232,0;-1,-1.7321,0;-12.1244,8.732,0;-1.5,-2.5981,0;-11.2583,8.232,0;-2,-3.4641,0;-10.3923,7.732,0;-2.5,-4.3301,0;-9.5263,7.232,0;-3,-5.1962,0;-8.6603,6.732,0;-3.5,-6.0622,0;-7.7942,6.232,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;-6,-10.3923,0;-6.5,-11.2583,0;-7,-12.1244,0;-7.5,-12.9904,0;-8,-13.8564,0;-6.9282,5.732,0;-8.5,-14.7224,0;-6.0622,5.2321,0;-9,-15.5884,0;-5.1962,4.7321,0;-9.5,-16.4545,0;-4.3301,4.2321,0;-10,-17.3205,0;-3.4641,3.7321,0;-10.5,-18.1865,0;-2.5981,3.2321,0;-11,-19.0525,0;-1.7321,2.7321,0;-11.5,-19.9186,0;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;-12,-20.7846,0;1.7321,.7321,0;-.366,3.0981,0;-13.6064,10.1651,0;-14.1064,9.299,0;-14.2894,9.982,0;-.067,-1.116,0;-.933,-.616,0;-13.2404,8.799,0;-12.7404,9.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-12.3744,8.299,0;-11.8744,9.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-11.0083,8.6651,0;-11.5083,7.799,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-10.1423,8.1651,0;-10.6423,7.299,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-9.2763,7.6651,0;-9.7763,6.799,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-8.4103,7.1651,0;-8.9103,6.299,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-7.5442,6.6651,0;-8.0442,5.799,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-6.6782,6.1651,0;-7.1782,5.299,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-5.8122,5.6651,0;-6.3122,4.799,0;-8.567,-15.8384,0;-9.433,-15.3384,0;-4.9462,5.1651,0;-5.4462,4.299,0;-9.067,-16.7045,0;-9.933,-16.2045,0;-4.0801,4.6651,0;-4.5801,3.799,0;-9.567,-17.5705,0;-10.433,-17.0705,0;-3.2141,4.1651,0;-3.7141,3.299,0;-10.067,-18.4365,0;-10.933,-17.9365,0;-2.3481,3.6651,0;-2.8481,2.799,0;-10.567,-19.3025,0;-11.433,-18.8025,0;-1.4821,3.1651,0;-1.9821,2.299,0;-11.067,-20.1686,0;-11.933,-19.6686,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;-11.75,-21.2176,0;2.1651,.9821,0;-.616,3.5311,0;

Duplicates ChEBI188236

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188236.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188236.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188236.sdf

Formula	C₄₂H₈₅NO₄
MW	668.14
InChIKey	ZQGNZSWBCQGWAO-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	44
Unbranched_Chain	24
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	14.95
logP	12.2711
PSA	89.79
MR	210.495
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.75934
PM7_Total_Energy_ev	-7678.90636
PM7_Electronic_Energy_ev	-91533.32378
PM7_Dipole_Debye	4.11956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.712
PM7_LUMO_Energy_ev	1.37
PM7_COSMO_Area_square_ang	782.26
PM7_COSMO_Volue_cubic_ang	1024.38
PM7_Electron_Affinity_ev	-1.37
PM7_Ionization_Energy_ev	9.712
PM7_Energy_Gap_ev	11.082
PM7_Global_Hardness_ev	5.541
PM7_Global_Softness_ev	0.18047283883775492
PM7_Chemical_Potential_ev	-4.171
PM7_Electronigativity_ev	4.171
PM7_Back_Donation_Energy_ev	-1.38525
PM7_Electrophilicity_ev	1.569864735607291
OPENEYE_Name	24-hydroxy-~{N}-[(1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadecyl]tetracosanamide
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCCCO)NC(CO)C(CCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCO)CO)O
InChI	1/C42H85NO4/c1-2-3-4-5-6-7-8-18-21-24-27-30-33-36-41(46)40(39-45)43-42(47)37-34-31-28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-32-35-38-44/h40-41,44-46H,2-39H2,1H3,(H,43,47)/f/h43H
InChI_3D	1S/C42H85NO4/c1-2-3-4-5-6-7-8-18-21-24-27-30-33-36-41(46)40(39-45)43-42(47)37-34-31-28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-32-35-38-44/h40-41,44-46H,2-39H2,1H3,(H,43,47)/t40-,41+/m0/s1
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,21,20,22,19,23,18,24,17,25,26,15,27,28,13,29,30,11,31,32,9,33,34,7,35,36,5,37,38,3,39,40,41,42,1,43,45,46,47,44/F:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;;s40;s38s41;s1s41;d1;s39;s40;s42;s2;s2;s2;s3;s3;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;s40;s41;s42;s43;s45;s46;s47;/rC:;-13.8564,9.732,0;-.5,-.866,0;-12.9904,9.232,0;-1,-1.7321,0;-12.1244,8.732,0;-1.5,-2.5981,0;-11.2583,8.232,0;-2,-3.4641,0;-10.3923,7.732,0;-2.5,-4.3301,0;-9.5263,7.232,0;-3,-5.1962,0;-8.6603,6.732,0;-3.5,-6.0622,0;-7.7942,6.232,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;-6,-10.3923,0;-6.5,-11.2583,0;-7,-12.1244,0;-7.5,-12.9904,0;-8,-13.8564,0;-6.9282,5.732,0;-8.5,-14.7224,0;-6.0622,5.2321,0;-9,-15.5884,0;-5.1962,4.7321,0;-9.5,-16.4545,0;-4.3301,4.2321,0;-10,-17.3205,0;-3.4641,3.7321,0;-10.5,-18.1865,0;-2.5981,3.2321,0;-11,-19.0525,0;-1.7321,2.7321,0;-11.5,-19.9186,0;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;-12,-20.7846,0;1.7321,.7321,0;-.366,3.0981,0;-13.6064,10.1651,0;-14.1064,9.299,0;-14.2894,9.982,0;-.067,-1.116,0;-.933,-.616,0;-13.2404,8.799,0;-12.7404,9.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-12.3744,8.299,0;-11.8744,9.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-11.0083,8.6651,0;-11.5083,7.799,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-10.1423,8.1651,0;-10.6423,7.299,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-9.2763,7.6651,0;-9.7763,6.799,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-8.4103,7.1651,0;-8.9103,6.299,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-7.5442,6.6651,0;-8.0442,5.799,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-6.6782,6.1651,0;-7.1782,5.299,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-5.8122,5.6651,0;-6.3122,4.799,0;-8.567,-15.8384,0;-9.433,-15.3384,0;-4.9462,5.1651,0;-5.4462,4.299,0;-9.067,-16.7045,0;-9.933,-16.2045,0;-4.0801,4.6651,0;-4.5801,3.799,0;-9.567,-17.5705,0;-10.433,-17.0705,0;-3.2141,4.1651,0;-3.7141,3.299,0;-10.067,-18.4365,0;-10.933,-17.9365,0;-2.3481,3.6651,0;-2.8481,2.799,0;-10.567,-19.3025,0;-11.433,-18.8025,0;-1.4821,3.1651,0;-1.9821,2.299,0;-11.067,-20.1686,0;-11.933,-19.6686,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;-11.75,-21.2176,0;2.1651,.9821,0;-.616,3.5311,0;
Duplicates	ChEBI188236
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188236.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188236.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188236.sdf