CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187785 (102190)

Formula C₄₁H₈₃NO₃

MW 638.11

InChIKey FTSDYFFYZJTACJ-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 41

Unbranched_Chain 22

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 15.85

logP 12.9086

PSA 69.56

MR 204.526

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.48545

PM7_Total_Energy_ev -7233.82313

PM7_Electronic_Energy_ev -84558.65953

PM7_Dipole_Debye 3.30292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.722

PM7_LUMO_Energy_ev 1.418

PM7_COSMO_Area_square_ang 767.28

PM7_COSMO_Volue_cubic_ang 986.39

PM7_Electron_Affinity_ev -1.418

PM7_Ionization_Energy_ev 9.722

PM7_Energy_Gap_ev 11.14

PM7_Global_Hardness_ev 5.57

PM7_Global_Softness_ev 0.17953321364452424

PM7_Chemical_Potential_ev -4.152

PM7_Electronigativity_ev 4.152

PM7_Back_Donation_Energy_ev -1.3925

PM7_Electrophilicity_ev 1.5474958707360862

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

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

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

InChI 1/C41H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,42,45)/f/h42H

InChI_3D 1S/C41H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,42,45)/t39-,40+/m0/s1

AuxInfo 1/1/N:2,3,5,6,8,9,11,12,14,15,17,18,20,21,23,24,26,28,30,31,29,27,25,32,22,33,19,34,16,35,13,36,10,37,7,38,4,39,40,41,1,42,44,45,43/F:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29s30;s24;s32;s33;s34;s35;s36;s37;;s39;s38s40;s1s40;d1;s39;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;s41;s42;s44;s45;/rC:;13.5884,-12.4641,0;-13.8564,9.732,0;-.5,-.866,0;12.7224,-11.9641,0;-12.9904,9.232,0;-1,-1.7321,0;11.8564,-11.4641,0;-12.1244,8.732,0;-1.5,-2.5981,0;10.9904,-10.9641,0;-11.2583,8.232,0;-2,-3.4641,0;10.1243,-10.4641,0;-10.3923,7.732,0;-1.134,-3.9641,0;9.2583,-9.9641,0;-9.5263,7.232,0;-.268,-4.4641,0;8.3923,-9.4641,0;-8.6603,6.732,0;.5981,-4.9641,0;7.5263,-8.9641,0;-7.7942,6.232,0;1.4641,-5.4641,0;6.6602,-8.4641,0;2.3301,-5.9641,0;5.7942,-7.9641,0;3.1961,-6.4641,0;4.9282,-7.4641,0;4.0622,-6.9641,0;-6.9282,5.732,0;-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;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;1.7321,.7321,0;-.366,3.0981,0;13.8384,-12.0311,0;13.3384,-12.8971,0;14.0215,-12.7141,0;-13.6064,10.1651,0;-14.1064,9.299,0;-14.2894,9.982,0;-.067,-1.116,0;-.933,-.616,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-13.2404,8.799,0;-12.7404,9.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-12.3744,8.299,0;-11.8744,9.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-11.0083,8.6651,0;-11.5083,7.799,0;-2.433,-3.2141,0;-2.25,-3.8971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;-10.1423,8.1651,0;-10.6423,7.299,0;-.884,-3.5311,0;-1.384,-4.3971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;-9.2763,7.6651,0;-9.7763,6.799,0;-.018,-4.0311,0;-.518,-4.8971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;-8.4103,7.1651,0;-8.9103,6.299,0;.8481,-4.5311,0;.3481,-5.3971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;-7.5442,6.6651,0;-8.0442,5.799,0;1.7141,-5.0311,0;1.2141,-5.8971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;2.5801,-5.5311,0;2.0801,-6.3971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;4.6782,-7.8971,0;5.1782,-7.0311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;-6.6782,6.1651,0;-7.1782,5.299,0;-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;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;2.1651,.9821,0;-.616,3.5311,0;

Duplicates ChEBI187785

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187785.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187785.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187785.sdf

Formula	C₄₁H₈₃NO₃
MW	638.11
InChIKey	FTSDYFFYZJTACJ-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	41
Unbranched_Chain	22
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	15.85
logP	12.9086
PSA	69.56
MR	204.526
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.48545
PM7_Total_Energy_ev	-7233.82313
PM7_Electronic_Energy_ev	-84558.65953
PM7_Dipole_Debye	3.30292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.722
PM7_LUMO_Energy_ev	1.418
PM7_COSMO_Area_square_ang	767.28
PM7_COSMO_Volue_cubic_ang	986.39
PM7_Electron_Affinity_ev	-1.418
PM7_Ionization_Energy_ev	9.722
PM7_Energy_Gap_ev	11.14
PM7_Global_Hardness_ev	5.57
PM7_Global_Softness_ev	0.17953321364452424
PM7_Chemical_Potential_ev	-4.152
PM7_Electronigativity_ev	4.152
PM7_Back_Donation_Energy_ev	-1.3925
PM7_Electrophilicity_ev	1.5474958707360862
OPENEYE_Name	~{N}-[(1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadecyl]tricosanamide
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCC)NC(CO)C(CCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCCCCCCCCCCCCC)O)CO
InChI	1/C41H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,42,45)/f/h42H
InChI_3D	1S/C41H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,42,45)/t39-,40+/m0/s1
AuxInfo	1/1/N:2,3,5,6,8,9,11,12,14,15,17,18,20,21,23,24,26,28,30,31,29,27,25,32,22,33,19,34,16,35,13,36,10,37,7,38,4,39,40,41,1,42,44,45,43/F:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29s30;s24;s32;s33;s34;s35;s36;s37;;s39;s38s40;s1s40;d1;s39;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;s41;s42;s44;s45;/rC:;13.5884,-12.4641,0;-13.8564,9.732,0;-.5,-.866,0;12.7224,-11.9641,0;-12.9904,9.232,0;-1,-1.7321,0;11.8564,-11.4641,0;-12.1244,8.732,0;-1.5,-2.5981,0;10.9904,-10.9641,0;-11.2583,8.232,0;-2,-3.4641,0;10.1243,-10.4641,0;-10.3923,7.732,0;-1.134,-3.9641,0;9.2583,-9.9641,0;-9.5263,7.232,0;-.268,-4.4641,0;8.3923,-9.4641,0;-8.6603,6.732,0;.5981,-4.9641,0;7.5263,-8.9641,0;-7.7942,6.232,0;1.4641,-5.4641,0;6.6602,-8.4641,0;2.3301,-5.9641,0;5.7942,-7.9641,0;3.1961,-6.4641,0;4.9282,-7.4641,0;4.0622,-6.9641,0;-6.9282,5.732,0;-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;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;1.7321,.7321,0;-.366,3.0981,0;13.8384,-12.0311,0;13.3384,-12.8971,0;14.0215,-12.7141,0;-13.6064,10.1651,0;-14.1064,9.299,0;-14.2894,9.982,0;-.067,-1.116,0;-.933,-.616,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-13.2404,8.799,0;-12.7404,9.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-12.3744,8.299,0;-11.8744,9.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-11.0083,8.6651,0;-11.5083,7.799,0;-2.433,-3.2141,0;-2.25,-3.8971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;-10.1423,8.1651,0;-10.6423,7.299,0;-.884,-3.5311,0;-1.384,-4.3971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;-9.2763,7.6651,0;-9.7763,6.799,0;-.018,-4.0311,0;-.518,-4.8971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;-8.4103,7.1651,0;-8.9103,6.299,0;.8481,-4.5311,0;.3481,-5.3971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;-7.5442,6.6651,0;-8.0442,5.799,0;1.7141,-5.0311,0;1.2141,-5.8971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;2.5801,-5.5311,0;2.0801,-6.3971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;4.6782,-7.8971,0;5.1782,-7.0311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;-6.6782,6.1651,0;-7.1782,5.299,0;-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;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;2.1651,.9821,0;-.616,3.5311,0;
Duplicates	ChEBI187785
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187785.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187785.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187785.sdf