CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190285_s0 (104382)

Formula C₃₆H₇₃NO₂

MW 551.98

InChIKey YNRNNDLCCGRCEC-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 111

Rotat_Bonds 35

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 14.4

logP 11.9873

PSA 49.33

MR 179.33

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.76308

PM7_Total_Energy_ev -6188.80692

PM7_Electronic_Energy_ev -65892.63233

PM7_Dipole_Debye 4.67093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev 1.565

PM7_COSMO_Area_square_ang 699.97

PM7_COSMO_Volue_cubic_ang 850.86

PM7_Electron_Affinity_ev -1.565

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 11.04

PM7_Global_Hardness_ev 5.52

PM7_Global_Softness_ev 0.18115942028985507

PM7_Chemical_Potential_ev -3.955

PM7_Electronigativity_ev 3.955

PM7_Back_Donation_Energy_ev -1.38

PM7_Electrophilicity_ev 1.4168500905797101

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

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

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

InChI 1/C36H73NO2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-36(39)37-35(34-38)32-30-28-26-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3,(H,37,39)/f/h37H

InChI_3D 1S/C36H73NO2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-36(39)37-35(34-38)32-30-28-26-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3,(H,37,39)/t35-/m0/s1

AuxInfo 1/1/N:2,3,5,6,8,9,11,12,14,15,17,18,20,22,24,26,28,30,29,27,25,23,21,19,16,31,13,32,10,33,7,34,4,35,36,1,37,39,38/F:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s29;s18;s31;s32;s33;;s34s35;s1s36;d1;s35;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;s37;s39;/rC:;14.4545,-12.9641,0;-8.6603,6.732,0;-.5,-.866,0;13.5884,-12.4641,0;-7.7942,6.232,0;-1,-1.7321,0;12.7224,-11.9641,0;-6.9282,5.732,0;-1.5,-2.5981,0;11.8564,-11.4641,0;-6.0622,5.2321,0;-2,-3.4641,0;10.9904,-10.9641,0;-5.1962,4.7321,0;-1.134,-3.9641,0;10.1243,-10.4641,0;-4.3301,4.2321,0;-.268,-4.4641,0;9.2583,-9.9641,0;.5981,-4.9641,0;8.3923,-9.4641,0;1.4641,-5.4641,0;7.5263,-8.9641,0;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;-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;-8.9103,6.299,0;-8.4103,7.1651,0;-9.0933,6.982,0;-.067,-1.116,0;-.933,-.616,0;13.3384,-12.8971,0;13.8384,-12.0311,0;-7.5442,6.6651,0;-8.0442,5.799,0;-.567,-1.9821,0;-1.433,-1.4821,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-6.6782,6.1651,0;-7.1782,5.299,0;-1.067,-2.8481,0;-1.933,-2.3481,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-5.8122,5.6651,0;-6.3122,4.799,0;-2.433,-3.2141,0;-2.25,-3.8971,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-4.9462,5.1651,0;-5.4462,4.299,0;-.884,-3.5311,0;-1.384,-4.3971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;-4.0801,4.6651,0;-4.5801,3.799,0;-.018,-4.0311,0;-.518,-4.8971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;.8481,-4.5311,0;.3481,-5.3971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;1.7141,-5.0311,0;1.2141,-5.8971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;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;-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 ChEBI190285_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190285_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190285_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190285_s0.sdf

Formula	C₃₆H₇₃NO₂
MW	551.98
InChIKey	YNRNNDLCCGRCEC-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	111
Rotat_Bonds	35
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	14.4
logP	11.9873
PSA	49.33
MR	179.33
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.76308
PM7_Total_Energy_ev	-6188.80692
PM7_Electronic_Energy_ev	-65892.63233
PM7_Dipole_Debye	4.67093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	1.565
PM7_COSMO_Area_square_ang	699.97
PM7_COSMO_Volue_cubic_ang	850.86
PM7_Electron_Affinity_ev	-1.565
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	11.04
PM7_Global_Hardness_ev	5.52
PM7_Global_Softness_ev	0.18115942028985507
PM7_Chemical_Potential_ev	-3.955
PM7_Electronigativity_ev	3.955
PM7_Back_Donation_Energy_ev	-1.38
PM7_Electrophilicity_ev	1.4168500905797101
OPENEYE_Name	~{N}-[(1~{S})-1-(hydroxymethyl)undecyl]tetracosanamide
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCCC)NC(CCCCCCCCCC)CO
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCCCCCCC)CO
InChI	1/C36H73NO2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-36(39)37-35(34-38)32-30-28-26-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3,(H,37,39)/f/h37H
InChI_3D	1S/C36H73NO2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-36(39)37-35(34-38)32-30-28-26-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3,(H,37,39)/t35-/m0/s1
AuxInfo	1/1/N:2,3,5,6,8,9,11,12,14,15,17,18,20,22,24,26,28,30,29,27,25,23,21,19,16,31,13,32,10,33,7,34,4,35,36,1,37,39,38/F:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s29;s18;s31;s32;s33;;s34s35;s1s36;d1;s35;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;s37;s39;/rC:;14.4545,-12.9641,0;-8.6603,6.732,0;-.5,-.866,0;13.5884,-12.4641,0;-7.7942,6.232,0;-1,-1.7321,0;12.7224,-11.9641,0;-6.9282,5.732,0;-1.5,-2.5981,0;11.8564,-11.4641,0;-6.0622,5.2321,0;-2,-3.4641,0;10.9904,-10.9641,0;-5.1962,4.7321,0;-1.134,-3.9641,0;10.1243,-10.4641,0;-4.3301,4.2321,0;-.268,-4.4641,0;9.2583,-9.9641,0;.5981,-4.9641,0;8.3923,-9.4641,0;1.4641,-5.4641,0;7.5263,-8.9641,0;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;-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;-8.9103,6.299,0;-8.4103,7.1651,0;-9.0933,6.982,0;-.067,-1.116,0;-.933,-.616,0;13.3384,-12.8971,0;13.8384,-12.0311,0;-7.5442,6.6651,0;-8.0442,5.799,0;-.567,-1.9821,0;-1.433,-1.4821,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-6.6782,6.1651,0;-7.1782,5.299,0;-1.067,-2.8481,0;-1.933,-2.3481,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-5.8122,5.6651,0;-6.3122,4.799,0;-2.433,-3.2141,0;-2.25,-3.8971,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-4.9462,5.1651,0;-5.4462,4.299,0;-.884,-3.5311,0;-1.384,-4.3971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;-4.0801,4.6651,0;-4.5801,3.799,0;-.018,-4.0311,0;-.518,-4.8971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;.8481,-4.5311,0;.3481,-5.3971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;1.7141,-5.0311,0;1.2141,-5.8971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;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;-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	ChEBI190285_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190285_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190285_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190285_s0.sdf