CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186549 (101068)

Formula C₄₄H₈₅NO₂

MW 660.16

InChIKey GHGJVVBDBDHPTP-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 40

Unbranched_Chain 25

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 16.68

logP 14.6585

PSA 49.33

MR 216.838

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.64605

PM7_Total_Energy_ev -7333.1743

PM7_Electronic_Energy_ev -88715.65125

PM7_Dipole_Debye 4.08213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.675

PM7_LUMO_Energy_ev 0.741

PM7_COSMO_Area_square_ang 793.88

PM7_COSMO_Volue_cubic_ang 987.75

PM7_Electron_Affinity_ev -0.741

PM7_Ionization_Energy_ev 9.675

PM7_Energy_Gap_ev 10.416

PM7_Global_Hardness_ev 5.208

PM7_Global_Softness_ev 0.19201228878648233

PM7_Chemical_Potential_ev -4.467

PM7_Electronigativity_ev 4.467

PM7_Back_Donation_Energy_ev -1.302

PM7_Electrophilicity_ev 1.9157151497695852

OPENEYE_Name (~{Z})-~{N}-[(~{E},1~{S},2~{R})-2-hydroxy-1-methyl-heptadec-3-enyl]hexacos-17-enamide

SMILES C(=CCCCCCCCCCCCCCCCC(=O)NC(C)C(C=CCCCCCCCCCCCCC)O)CCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCCCC/C=CCCCCCCCC)C)O

InChI 1/C44H85NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-44(47)45-42(3)43(46)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2/h18-19,38,40,42-43,46H,4-17,20-37,39,41H2,1-3H3,(H,45,47)/f/h45H

InChI_3D 1S/C44H85NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-44(47)45-42(3)43(46)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2/h18-19,38,40,42-43,46H,4-17,20-37,39,41H2,1-3H3,(H,45,47)/b19-18-,40-38+/t42-,43+/m0/s1

AuxInfo 1/1/N:6,7,8,13,14,19,20,25,26,27,31,21,35,15,39,9,37,1,2,10,16,22,28,32,36,40,42,33,41,29,38,23,34,17,30,11,24,3,18,4,12,44,43,5,45,47,46/F:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s2;s3;s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s25;s22;s23;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35s37;s36;s38;s40s41;s4;s8s43;s5s44;d5;s43;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;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;s41;s42;s42;s43;s44;s45;s47;/rC:;-.5,-.866,0;4.9019,-16.9545,0;5.7679,-17.4545,0;7.5,-14.7224,0;-4,6.9282,0;-6.3564,-23.4545,0;8.366,-15.9545,0;-.5,.866,0;0,-1.7321,0;4.0359,-17.4545,0;7,-13.8564,0;-3.5,6.0622,0;-5.4904,-22.9545,0;-1,1.7321,0;.5,-2.5981,0;3.1699,-17.9545,0;6.5,-12.9904,0;-3,5.1962,0;-4.6244,-22.4545,0;-1.5,2.5981,0;1,-3.4641,0;2.3038,-18.4545,0;6,-12.1244,0;-2.5,4.3301,0;-3.7584,-21.9545,0;-2,3.4641,0;1.5,-4.3301,0;1.4378,-18.9545,0;5.5,-11.2583,0;-2.8923,-21.4545,0;2,-5.1962,0;.5718,-19.4545,0;5,-10.3923,0;-2.0263,-20.9545,0;2.5,-6.0622,0;-.2942,-19.9545,0;4.5,-9.5263,0;-1.1603,-20.4545,0;3,-6.9282,0;4,-8.6603,0;3.5,-7.7942,0;6.634,-16.9545,0;7.5,-16.4545,0;7,-15.5885,0;8.5,-14.7224,0;7.134,-17.8205,0;.5,0,0;-1,-.866,0;4.9019,-16.4545,0;5.7679,-17.9545,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-6.1064,-23.8875,0;-6.6064,-23.0215,0;-6.7894,-23.7045,0;8.616,-16.3875,0;8.116,-15.5215,0;8.799,-15.7045,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;4.2859,-17.8875,0;3.7859,-17.0215,0;7.433,-13.6064,0;6.567,-14.1064,0;-3.067,6.3122,0;-3.933,5.8122,0;-5.7404,-22.5215,0;-5.2404,-23.3875,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;3.4199,-18.3875,0;2.9199,-17.5215,0;6.933,-12.7404,0;6.067,-13.2404,0;-2.567,5.4462,0;-3.433,4.9462,0;-4.8744,-22.0215,0;-4.3744,-22.8875,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;2.5538,-18.8875,0;2.0538,-18.0215,0;6.433,-11.8744,0;5.567,-12.3744,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.0084,-21.5215,0;-3.5084,-22.3875,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.6878,-19.3875,0;1.1878,-18.5215,0;5.933,-11.0083,0;5.067,-11.5083,0;-3.1423,-21.0215,0;-2.6423,-21.8875,0;2.433,-4.9462,0;1.567,-5.4462,0;.8218,-19.8875,0;.3218,-19.0215,0;5.433,-10.1423,0;4.567,-10.6423,0;-2.2763,-20.5215,0;-1.7763,-21.3875,0;2.933,-5.8122,0;2.067,-6.3122,0;-.0442,-20.3875,0;-.5442,-19.5215,0;4.067,-9.7763,0;4.933,-9.2763,0;-1.4103,-20.0215,0;-.9103,-20.8875,0;3.433,-6.6782,0;2.567,-7.1782,0;3.567,-8.9103,0;4.433,-8.4103,0;3.933,-7.5442,0;3.067,-8.0442,0;6.384,-16.5215,0;7.75,-16.8875,0;6.5,-15.5885,0;6.884,-18.2535,0;

Duplicates ChEBI186549

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186549.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186549.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186549.sdf

Formula	C₄₄H₈₅NO₂
MW	660.16
InChIKey	GHGJVVBDBDHPTP-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	40
Unbranched_Chain	25
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	16.68
logP	14.6585
PSA	49.33
MR	216.838
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.64605
PM7_Total_Energy_ev	-7333.1743
PM7_Electronic_Energy_ev	-88715.65125
PM7_Dipole_Debye	4.08213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.675
PM7_LUMO_Energy_ev	0.741
PM7_COSMO_Area_square_ang	793.88
PM7_COSMO_Volue_cubic_ang	987.75
PM7_Electron_Affinity_ev	-0.741
PM7_Ionization_Energy_ev	9.675
PM7_Energy_Gap_ev	10.416
PM7_Global_Hardness_ev	5.208
PM7_Global_Softness_ev	0.19201228878648233
PM7_Chemical_Potential_ev	-4.467
PM7_Electronigativity_ev	4.467
PM7_Back_Donation_Energy_ev	-1.302
PM7_Electrophilicity_ev	1.9157151497695852
OPENEYE_Name	(~{Z})-~{N}-[(~{E},1~{S},2~{R})-2-hydroxy-1-methyl-heptadec-3-enyl]hexacos-17-enamide
SMILES	C(=CCCCCCCCCCCCCCCCC(=O)NC(C)C(C=CCCCCCCCCCCCCC)O)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCCCC/C=CCCCCCCCC)C)O
InChI	1/C44H85NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-44(47)45-42(3)43(46)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2/h18-19,38,40,42-43,46H,4-17,20-37,39,41H2,1-3H3,(H,45,47)/f/h45H
InChI_3D	1S/C44H85NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-44(47)45-42(3)43(46)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2/h18-19,38,40,42-43,46H,4-17,20-37,39,41H2,1-3H3,(H,45,47)/b19-18-,40-38+/t42-,43+/m0/s1
AuxInfo	1/1/N:6,7,8,13,14,19,20,25,26,27,31,21,35,15,39,9,37,1,2,10,16,22,28,32,36,40,42,33,41,29,38,23,34,17,30,11,24,3,18,4,12,44,43,5,45,47,46/F:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s2;s3;s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s25;s22;s23;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35s37;s36;s38;s40s41;s4;s8s43;s5s44;d5;s43;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;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;s41;s42;s42;s43;s44;s45;s47;/rC:;-.5,-.866,0;4.9019,-16.9545,0;5.7679,-17.4545,0;7.5,-14.7224,0;-4,6.9282,0;-6.3564,-23.4545,0;8.366,-15.9545,0;-.5,.866,0;0,-1.7321,0;4.0359,-17.4545,0;7,-13.8564,0;-3.5,6.0622,0;-5.4904,-22.9545,0;-1,1.7321,0;.5,-2.5981,0;3.1699,-17.9545,0;6.5,-12.9904,0;-3,5.1962,0;-4.6244,-22.4545,0;-1.5,2.5981,0;1,-3.4641,0;2.3038,-18.4545,0;6,-12.1244,0;-2.5,4.3301,0;-3.7584,-21.9545,0;-2,3.4641,0;1.5,-4.3301,0;1.4378,-18.9545,0;5.5,-11.2583,0;-2.8923,-21.4545,0;2,-5.1962,0;.5718,-19.4545,0;5,-10.3923,0;-2.0263,-20.9545,0;2.5,-6.0622,0;-.2942,-19.9545,0;4.5,-9.5263,0;-1.1603,-20.4545,0;3,-6.9282,0;4,-8.6603,0;3.5,-7.7942,0;6.634,-16.9545,0;7.5,-16.4545,0;7,-15.5885,0;8.5,-14.7224,0;7.134,-17.8205,0;.5,0,0;-1,-.866,0;4.9019,-16.4545,0;5.7679,-17.9545,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-6.1064,-23.8875,0;-6.6064,-23.0215,0;-6.7894,-23.7045,0;8.616,-16.3875,0;8.116,-15.5215,0;8.799,-15.7045,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;4.2859,-17.8875,0;3.7859,-17.0215,0;7.433,-13.6064,0;6.567,-14.1064,0;-3.067,6.3122,0;-3.933,5.8122,0;-5.7404,-22.5215,0;-5.2404,-23.3875,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;3.4199,-18.3875,0;2.9199,-17.5215,0;6.933,-12.7404,0;6.067,-13.2404,0;-2.567,5.4462,0;-3.433,4.9462,0;-4.8744,-22.0215,0;-4.3744,-22.8875,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;2.5538,-18.8875,0;2.0538,-18.0215,0;6.433,-11.8744,0;5.567,-12.3744,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.0084,-21.5215,0;-3.5084,-22.3875,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.6878,-19.3875,0;1.1878,-18.5215,0;5.933,-11.0083,0;5.067,-11.5083,0;-3.1423,-21.0215,0;-2.6423,-21.8875,0;2.433,-4.9462,0;1.567,-5.4462,0;.8218,-19.8875,0;.3218,-19.0215,0;5.433,-10.1423,0;4.567,-10.6423,0;-2.2763,-20.5215,0;-1.7763,-21.3875,0;2.933,-5.8122,0;2.067,-6.3122,0;-.0442,-20.3875,0;-.5442,-19.5215,0;4.067,-9.7763,0;4.933,-9.2763,0;-1.4103,-20.0215,0;-.9103,-20.8875,0;3.433,-6.6782,0;2.567,-7.1782,0;3.567,-8.9103,0;4.433,-8.4103,0;3.933,-7.5442,0;3.067,-8.0442,0;6.384,-16.5215,0;7.75,-16.8875,0;6.5,-15.5885,0;6.884,-18.2535,0;
Duplicates	ChEBI186549
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186549.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186549.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186549.sdf