CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191293_s0_t0 (105128)

Formula C₃₉H₇₅NO₃

MW 606.03

InChIKey SVXFXYCXVLPKDZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 117

Rotat_Bonds 37

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 14.69

logP 11.9963

PSA 69.89

MR 195.322

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.06813

PM7_Total_Energy_ev -6878.38895

PM7_Electronic_Energy_ev -79348.25006

PM7_Dipole_Debye 5.66175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.138

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 702.7

PM7_COSMO_Volue_cubic_ang 928.56

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 10.138

PM7_Energy_Gap_ev 9.272

PM7_Global_Hardness_ev 4.636

PM7_Global_Softness_ev 0.21570319240724764

PM7_Chemical_Potential_ev -5.502

PM7_Electronigativity_ev 5.502

PM7_Back_Donation_Energy_ev -1.159

PM7_Electrophilicity_ev 3.264883951682485

OPENEYE_Name (~{N}~{E})-~{N}-[(~{E},2~{S})-2-hydroxy-1-(hydroxymethyl)icos-3-enylidene]octadecanamide

SMILES C(=CC(C(=NC(=O)CCCCCCCCCCCCCCCCC)CO)O)CCCCCCCCCCCCCCCC

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

InChI 1/C39H75NO3/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(42)37(36-41)40-39(43)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h32,34,38,41-42H,3-31,33,35-36H2,1-2H3

InChI_3D 1S/C39H75NO3/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(42)37(36-41)40-39(43)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h32,34,38,41-42H,3-31,33,35-36H2,1-2H3/b34-32+,40-37+/t38-/m0/s1

AuxInfo 1/0/N:5,6,10,11,14,15,18,19,22,23,26,27,30,31,34,35,36,38,32,37,28,24,33,20,29,16,25,12,21,7,17,1,13,2,9,8,3,39,4,40,42,43,41/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s34;s33;s35s37;s2s3;w3s4;d4;s8;s39;s1;s2;s5;s5;s5;s6;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;s42;s43;/rC:;-.5,-.866,0;.5,-2.5981,0;-1,-3.4641,0;-8,13.8564,0;-9.5,11.2583,0;-.5,.866,0;1.5,-2.5981,0;-1.5,-2.5981,0;-7.5,12.9904,0;-9,10.3923,0;-1,1.7321,0;-2,-1.732,0;-7,12.1244,0;-8.5,9.5263,0;-1.5,2.5981,0;-2.5,-.866,0;-6.5,11.2583,0;-8,8.6603,0;-2,3.4641,0;-3,0,0;-6,10.3923,0;-7.5,7.7942,0;-2.5,4.3301,0;-3.5,.866,0;-5.5,9.5263,0;-7,6.9282,0;-3,5.1962,0;-4,1.7321,0;-5,8.6603,0;-6.5,6.0622,0;-3.5,6.0622,0;-4.5,2.5981,0;-4.5,7.7942,0;-6,5.1962,0;-4,6.9282,0;-5,3.4641,0;-5.5,4.3301,0;0,-1.7321,0;0,-3.4641,0;-1.5,-4.3301,0;2.5,-2.5981,0;.866,-1.2321,0;.5,0,0;-1,-.866,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-9.933,11.0083,0;-9.067,11.5083,0;-9.75,11.6914,0;-.933,.616,0;-.067,1.116,0;1.5,-3.0981,0;1.5,-2.0981,0;-1.933,-2.8481,0;-1.067,-2.3481,0;-7.933,12.7404,0;-7.067,13.2404,0;-8.567,10.6423,0;-9.433,10.1423,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,-1.982,0;-1.567,-1.482,0;-7.433,11.8744,0;-6.567,12.3744,0;-8.067,9.7763,0;-8.933,9.2763,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.933,-1.116,0;-2.067,-.616,0;-6.933,11.0083,0;-6.067,11.5083,0;-7.567,8.9103,0;-8.433,8.4103,0;-1.567,3.7141,0;-2.433,3.2141,0;-3.433,-.25,0;-2.567,.25,0;-6.433,10.1423,0;-5.567,10.6423,0;-7.067,8.0442,0;-7.933,7.5442,0;-2.067,4.5801,0;-2.933,4.0801,0;-3.933,.616,0;-3.067,1.116,0;-5.933,9.2763,0;-5.067,9.7763,0;-6.567,7.1782,0;-7.433,6.6782,0;-2.567,5.4462,0;-3.433,4.9462,0;-4.433,1.4821,0;-3.567,1.9821,0;-5.433,8.4103,0;-4.567,8.9103,0;-6.067,6.3122,0;-6.933,5.8122,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,2.3481,0;-4.067,2.8481,0;-4.933,7.5442,0;-4.067,8.0442,0;-5.567,5.4462,0;-6.433,4.9462,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.433,3.2141,0;-4.567,3.7141,0;-5.067,4.5801,0;-5.933,4.0801,0;-.433,-1.9821,0;2.75,-3.0311,0;.866,-.7321,0;

Duplicates ChEBI191293_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191293_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191293_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191293_s0_t0.sdf

Formula	C₃₉H₇₅NO₃
MW	606.03
InChIKey	SVXFXYCXVLPKDZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	117
Rotat_Bonds	37
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	14.69
logP	11.9963
PSA	69.89
MR	195.322
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.06813
PM7_Total_Energy_ev	-6878.38895
PM7_Electronic_Energy_ev	-79348.25006
PM7_Dipole_Debye	5.66175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.138
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	702.7
PM7_COSMO_Volue_cubic_ang	928.56
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	10.138
PM7_Energy_Gap_ev	9.272
PM7_Global_Hardness_ev	4.636
PM7_Global_Softness_ev	0.21570319240724764
PM7_Chemical_Potential_ev	-5.502
PM7_Electronigativity_ev	5.502
PM7_Back_Donation_Energy_ev	-1.159
PM7_Electrophilicity_ev	3.264883951682485
OPENEYE_Name	(~{N}~{E})-~{N}-[(~{E},2~{S})-2-hydroxy-1-(hydroxymethyl)icos-3-enylidene]octadecanamide
SMILES	C(=CC(C(=NC(=O)CCCCCCCCCCCCCCCCC)CO)O)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=C/[C@@H](/C(=N/C(=O)CCCCCCCCCCCCCCCCC)/CO)O
InChI	1/C39H75NO3/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(42)37(36-41)40-39(43)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h32,34,38,41-42H,3-31,33,35-36H2,1-2H3
InChI_3D	1S/C39H75NO3/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(42)37(36-41)40-39(43)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h32,34,38,41-42H,3-31,33,35-36H2,1-2H3/b34-32+,40-37+/t38-/m0/s1
AuxInfo	1/0/N:5,6,10,11,14,15,18,19,22,23,26,27,30,31,34,35,36,38,32,37,28,24,33,20,29,16,25,12,21,7,17,1,13,2,9,8,3,39,4,40,42,43,41/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s34;s33;s35s37;s2s3;w3s4;d4;s8;s39;s1;s2;s5;s5;s5;s6;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;s42;s43;/rC:;-.5,-.866,0;.5,-2.5981,0;-1,-3.4641,0;-8,13.8564,0;-9.5,11.2583,0;-.5,.866,0;1.5,-2.5981,0;-1.5,-2.5981,0;-7.5,12.9904,0;-9,10.3923,0;-1,1.7321,0;-2,-1.732,0;-7,12.1244,0;-8.5,9.5263,0;-1.5,2.5981,0;-2.5,-.866,0;-6.5,11.2583,0;-8,8.6603,0;-2,3.4641,0;-3,0,0;-6,10.3923,0;-7.5,7.7942,0;-2.5,4.3301,0;-3.5,.866,0;-5.5,9.5263,0;-7,6.9282,0;-3,5.1962,0;-4,1.7321,0;-5,8.6603,0;-6.5,6.0622,0;-3.5,6.0622,0;-4.5,2.5981,0;-4.5,7.7942,0;-6,5.1962,0;-4,6.9282,0;-5,3.4641,0;-5.5,4.3301,0;0,-1.7321,0;0,-3.4641,0;-1.5,-4.3301,0;2.5,-2.5981,0;.866,-1.2321,0;.5,0,0;-1,-.866,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-9.933,11.0083,0;-9.067,11.5083,0;-9.75,11.6914,0;-.933,.616,0;-.067,1.116,0;1.5,-3.0981,0;1.5,-2.0981,0;-1.933,-2.8481,0;-1.067,-2.3481,0;-7.933,12.7404,0;-7.067,13.2404,0;-8.567,10.6423,0;-9.433,10.1423,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,-1.982,0;-1.567,-1.482,0;-7.433,11.8744,0;-6.567,12.3744,0;-8.067,9.7763,0;-8.933,9.2763,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.933,-1.116,0;-2.067,-.616,0;-6.933,11.0083,0;-6.067,11.5083,0;-7.567,8.9103,0;-8.433,8.4103,0;-1.567,3.7141,0;-2.433,3.2141,0;-3.433,-.25,0;-2.567,.25,0;-6.433,10.1423,0;-5.567,10.6423,0;-7.067,8.0442,0;-7.933,7.5442,0;-2.067,4.5801,0;-2.933,4.0801,0;-3.933,.616,0;-3.067,1.116,0;-5.933,9.2763,0;-5.067,9.7763,0;-6.567,7.1782,0;-7.433,6.6782,0;-2.567,5.4462,0;-3.433,4.9462,0;-4.433,1.4821,0;-3.567,1.9821,0;-5.433,8.4103,0;-4.567,8.9103,0;-6.067,6.3122,0;-6.933,5.8122,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,2.3481,0;-4.067,2.8481,0;-4.933,7.5442,0;-4.067,8.0442,0;-5.567,5.4462,0;-6.433,4.9462,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.433,3.2141,0;-4.567,3.7141,0;-5.067,4.5801,0;-5.933,4.0801,0;-.433,-1.9821,0;2.75,-3.0311,0;.866,-.7321,0;
Duplicates	ChEBI191293_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191293_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191293_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191293_s0_t0.sdf