CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190504_s0 (104477)

Formula C₄₂H₈₅NO₂

MW 636.14

InChIKey NEAMOCBUQTUBPJ-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 129

Rotat_Bonds 41

Unbranched_Chain 23

Chiral_Centers 1

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 17.36

logP 14.3279

PSA 49.33

MR 208.172

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.88011

PM7_Total_Energy_ev -7088.69331

PM7_Electronic_Energy_ev -68523.3938

PM7_Dipole_Debye 2.399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev 1.453

PM7_COSMO_Area_square_ang 899.25

PM7_COSMO_Volue_cubic_ang 962.58

PM7_Electron_Affinity_ev -1.453

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 11.074

PM7_Global_Hardness_ev 5.537

PM7_Global_Softness_ev 0.18060321473722232

PM7_Chemical_Potential_ev -4.084

PM7_Electronigativity_ev 4.084

PM7_Back_Donation_Energy_ev -1.38425

PM7_Electrophilicity_ev 1.5061455661910783

OPENEYE_Name ~{N}-[(1~{S})-1-(hydroxymethyl)heptadecyl]tetracosanamide

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCCCC)NC(CCCCCCCCCCCCCCCC)CO

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCCCCCCCC)CO

InChI 1/C42H85NO2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-42(45)43-41(40-44)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41,44H,3-40H2,1-2H3,(H,43,45)/f/h43H

InChI_3D 1S/C42H85NO2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-42(45)43-41(40-44)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41,44H,3-40H2,1-2H3,(H,43,45)/t41-/m0/s1

AuxInfo 1/1/N:2,3,5,6,8,9,11,12,14,15,17,18,20,21,23,24,26,27,29,31,33,32,30,28,25,34,22,35,19,36,16,37,13,38,10,39,7,40,4,41,42,1,43,45,44/F:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s29;s30;s31s32;s27;s34;s35;s36;s37;s38;s39;;s40s41;s1s42;d1;s41;s2;s2;s2;s3;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;s41;s42;s43;s45;/rC:;14.4545,-12.9641,0;-13.8564,9.732,0;-.5,-.866,0;13.5884,-12.4641,0;-12.9904,9.232,0;-1,-1.7321,0;12.7224,-11.9641,0;-12.1244,8.732,0;-1.5,-2.5981,0;11.8564,-11.4641,0;-11.2583,8.232,0;-2,-3.4641,0;10.9904,-10.9641,0;-10.3923,7.732,0;-1.134,-3.9641,0;10.1243,-10.4641,0;-9.5263,7.232,0;-.268,-4.4641,0;9.2583,-9.9641,0;-8.6603,6.732,0;.5981,-4.9641,0;8.3923,-9.4641,0;-7.7942,6.232,0;1.4641,-5.4641,0;7.5263,-8.9641,0;-6.9282,5.732,0;2.3301,-5.9641,0;6.6602,-8.4641,0;3.1961,-6.4641,0;5.7942,-7.9641,0;4.0622,-6.9641,0;4.9282,-7.4641,0;-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;-.866,2.2321,0;.866,1.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;1.7321,.7321,0;14.7045,-12.5311,0;14.2045,-13.3971,0;14.8875,-13.2141,0;-13.6064,10.1651,0;-14.1064,9.299,0;-14.2894,9.982,0;-.067,-1.116,0;-.933,-.616,0;13.3384,-12.8971,0;13.8384,-12.0311,0;-13.2404,8.799,0;-12.7404,9.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-12.3744,8.299,0;-11.8744,9.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-11.5083,7.799,0;-11.0083,8.6651,0;-2.433,-3.2141,0;-2.25,-3.8971,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-10.6423,7.299,0;-10.1423,8.1651,0;-.884,-3.5311,0;-1.384,-4.3971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;-9.7763,6.799,0;-9.2763,7.6651,0;-.018,-4.0311,0;-.518,-4.8971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;-8.4103,7.1651,0;-8.9103,6.299,0;.8481,-4.5311,0;.3481,-5.3971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;-7.5442,6.6651,0;-8.0442,5.799,0;1.7141,-5.0311,0;1.2141,-5.8971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;-6.6782,6.1651,0;-7.1782,5.299,0;2.5801,-5.5311,0;2.0801,-6.3971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;4.6782,-7.8971,0;5.1782,-7.0311,0;-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;-.616,2.6651,0;-1.116,1.799,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1,.866,0;2.1651,.9821,0;

Duplicates ChEBI190504_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190504_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190504_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190504_s0.sdf

Formula	C₄₂H₈₅NO₂
MW	636.14
InChIKey	NEAMOCBUQTUBPJ-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	129
Rotat_Bonds	41
Unbranched_Chain	23
Chiral_Centers	1
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	17.36
logP	14.3279
PSA	49.33
MR	208.172
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.88011
PM7_Total_Energy_ev	-7088.69331
PM7_Electronic_Energy_ev	-68523.3938
PM7_Dipole_Debye	2.399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	1.453
PM7_COSMO_Area_square_ang	899.25
PM7_COSMO_Volue_cubic_ang	962.58
PM7_Electron_Affinity_ev	-1.453
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	11.074
PM7_Global_Hardness_ev	5.537
PM7_Global_Softness_ev	0.18060321473722232
PM7_Chemical_Potential_ev	-4.084
PM7_Electronigativity_ev	4.084
PM7_Back_Donation_Energy_ev	-1.38425
PM7_Electrophilicity_ev	1.5061455661910783
OPENEYE_Name	~{N}-[(1~{S})-1-(hydroxymethyl)heptadecyl]tetracosanamide
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCCC)NC(CCCCCCCCCCCCCCCC)CO
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCCCCCCCC)CO
InChI	1/C42H85NO2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-42(45)43-41(40-44)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41,44H,3-40H2,1-2H3,(H,43,45)/f/h43H
InChI_3D	1S/C42H85NO2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-42(45)43-41(40-44)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41,44H,3-40H2,1-2H3,(H,43,45)/t41-/m0/s1
AuxInfo	1/1/N:2,3,5,6,8,9,11,12,14,15,17,18,20,21,23,24,26,27,29,31,33,32,30,28,25,34,22,35,19,36,16,37,13,38,10,39,7,40,4,41,42,1,43,45,44/F:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s29;s30;s31s32;s27;s34;s35;s36;s37;s38;s39;;s40s41;s1s42;d1;s41;s2;s2;s2;s3;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;s41;s42;s43;s45;/rC:;14.4545,-12.9641,0;-13.8564,9.732,0;-.5,-.866,0;13.5884,-12.4641,0;-12.9904,9.232,0;-1,-1.7321,0;12.7224,-11.9641,0;-12.1244,8.732,0;-1.5,-2.5981,0;11.8564,-11.4641,0;-11.2583,8.232,0;-2,-3.4641,0;10.9904,-10.9641,0;-10.3923,7.732,0;-1.134,-3.9641,0;10.1243,-10.4641,0;-9.5263,7.232,0;-.268,-4.4641,0;9.2583,-9.9641,0;-8.6603,6.732,0;.5981,-4.9641,0;8.3923,-9.4641,0;-7.7942,6.232,0;1.4641,-5.4641,0;7.5263,-8.9641,0;-6.9282,5.732,0;2.3301,-5.9641,0;6.6602,-8.4641,0;3.1961,-6.4641,0;5.7942,-7.9641,0;4.0622,-6.9641,0;4.9282,-7.4641,0;-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;-.866,2.2321,0;.866,1.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;1.7321,.7321,0;14.7045,-12.5311,0;14.2045,-13.3971,0;14.8875,-13.2141,0;-13.6064,10.1651,0;-14.1064,9.299,0;-14.2894,9.982,0;-.067,-1.116,0;-.933,-.616,0;13.3384,-12.8971,0;13.8384,-12.0311,0;-13.2404,8.799,0;-12.7404,9.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-12.3744,8.299,0;-11.8744,9.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-11.5083,7.799,0;-11.0083,8.6651,0;-2.433,-3.2141,0;-2.25,-3.8971,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-10.6423,7.299,0;-10.1423,8.1651,0;-.884,-3.5311,0;-1.384,-4.3971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;-9.7763,6.799,0;-9.2763,7.6651,0;-.018,-4.0311,0;-.518,-4.8971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;-8.4103,7.1651,0;-8.9103,6.299,0;.8481,-4.5311,0;.3481,-5.3971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;-7.5442,6.6651,0;-8.0442,5.799,0;1.7141,-5.0311,0;1.2141,-5.8971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;-6.6782,6.1651,0;-7.1782,5.299,0;2.5801,-5.5311,0;2.0801,-6.3971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;4.6782,-7.8971,0;5.1782,-7.0311,0;-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;-.616,2.6651,0;-1.116,1.799,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1,.866,0;2.1651,.9821,0;
Duplicates	ChEBI190504_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190504_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190504_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190504_s0.sdf