CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34057_s0 (10638)

Formula C₄₁H₇₁NO₄

MW 642.02

InChIKey XGMYKLVNSJNGSZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 116

Rotat_Bonds 36

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 13.64

logP 12.5962

PSA 76.39

MR 200.098

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.25384

PM7_Total_Energy_ev -7363.67708

PM7_Electronic_Energy_ev -94915.94892

PM7_Dipole_Debye 3.96698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.432

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 657.62

PM7_COSMO_Volue_cubic_ang 974.37

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 9.432

PM7_Energy_Gap_ev 9.145

PM7_Global_Hardness_ev 4.5725

PM7_Global_Softness_ev 0.21869874248223073

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -1.143125

PM7_Electrophilicity_ev 2.5822569983597594

OPENEYE_Name 2-[(~{R})-cyano-[(~{Z})-octadec-9-enoyl]oxy-methyl]allyl (~{Z})-octadec-9-enoate

SMILES C(#N)C(C(=C)COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OCC(=C)[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)C#N

InChI 1/C41H71NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-37-38(3)39(36-42)46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,3-17,22-35,37H2,1-2H3

InChI_3D 1S/C41H71NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-37-38(3)39(36-42)46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,3-17,22-35,37H2,1-2H3/b20-18-,21-19-/t39-/m0/s1

AuxInfo 1/0/N:10,11,2,19,20,27,28,35,36,39,40,31,32,23,24,14,15,5,6,3,4,12,13,21,22,29,30,37,38,33,34,25,26,17,18,1,16,7,41,8,9,42,43,44,45,46/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w3;w4;d2;;;;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s33;s30s34;s31s35;s32s36;s1s7;t1;d8;d9;s8s16;s9s41;s2;s2;s3;s4;s5;s6;s10;s10;s10;s11;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;/rC:;2.5,.866,0;8,-8.6603,0;.134,9.5,0;9,-8.6603,0;1,10,0;2,0,0;4,-1.7321,0;.134,1.5,0;13,-15.5885,0;1,18,0;7.5,-7.7942,0;.134,8.5,0;9.5,-9.5263,0;1,11,0;2.5,-.866,0;4.5,-2.5981,0;.134,2.5,0;12.5,-14.7224,0;1,17,0;7,-6.9282,0;.134,7.5,0;10,-10.3923,0;1,12,0;5,-3.4641,0;.134,3.5,0;12,-13.8564,0;1,16,0;6.5,-6.0622,0;.134,6.5,0;10.5,-11.2583,0;1,13,0;5.5,-4.3301,0;.134,4.5,0;11.5,-12.9904,0;1,15,0;6,-5.1962,0;.134,5.5,0;11,-12.1244,0;1,14,0;1,0,0;-1,0,0;4.5,-.866,0;-.7321,1,0;3,-1.7321,0;1,1,0;2.25,1.299,0;3,.866,0;7.75,-9.0933,0;-.299,9.75,0;9.25,-8.2272,0;1.433,9.75,0;12.567,-15.8385,0;13.433,-15.3385,0;13.25,-16.0215,0;1.5,18,0;.5,18,0;1,18.5,0;7.067,-8.0442,0;7.933,-7.5442,0;.634,8.5,0;-.366,8.5,0;9.067,-9.7763,0;9.933,-9.2763,0;.5,11,0;1.5,11,0;2.933,-.616,0;2.067,-1.116,0;4.933,-2.3481,0;4.067,-2.8481,0;-.366,2.5,0;.634,2.5,0;12.933,-14.4724,0;12.067,-14.9724,0;.5,17,0;1.5,17,0;6.567,-7.1782,0;7.433,-6.6782,0;.634,7.5,0;-.366,7.5,0;9.567,-10.6423,0;10.433,-10.1423,0;.5,12,0;1.5,12,0;5.433,-3.2141,0;4.567,-3.7141,0;-.366,3.5,0;.634,3.5,0;12.433,-13.6064,0;11.567,-14.1064,0;1.5,16,0;.5,16,0;6.067,-6.3122,0;6.933,-5.8122,0;.634,6.5,0;-.366,6.5,0;10.067,-11.5083,0;10.933,-11.0083,0;.5,13,0;1.5,13,0;5.933,-4.0801,0;5.067,-4.5801,0;-.366,4.5,0;.634,4.5,0;11.933,-12.7404,0;11.067,-13.2404,0;1.5,15,0;.5,15,0;5.567,-5.4462,0;6.433,-4.9462,0;.634,5.5,0;-.366,5.5,0;10.567,-12.3744,0;11.433,-11.8744,0;.5,14,0;1.5,14,0;1,-.5,0;

Duplicates ChEBI34057_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34057_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34057_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34057_s0.sdf

Formula	C₄₁H₇₁NO₄
MW	642.02
InChIKey	XGMYKLVNSJNGSZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	116
Rotat_Bonds	36
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	13.64
logP	12.5962
PSA	76.39
MR	200.098
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.25384
PM7_Total_Energy_ev	-7363.67708
PM7_Electronic_Energy_ev	-94915.94892
PM7_Dipole_Debye	3.96698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.432
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	657.62
PM7_COSMO_Volue_cubic_ang	974.37
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	9.432
PM7_Energy_Gap_ev	9.145
PM7_Global_Hardness_ev	4.5725
PM7_Global_Softness_ev	0.21869874248223073
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-1.143125
PM7_Electrophilicity_ev	2.5822569983597594
OPENEYE_Name	2-[(~{R})-cyano-[(~{Z})-octadec-9-enoyl]oxy-methyl]allyl (~{Z})-octadec-9-enoate
SMILES	C(#N)C(C(=C)COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OCC(=C)[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)C#N
InChI	1/C41H71NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-37-38(3)39(36-42)46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,3-17,22-35,37H2,1-2H3
InChI_3D	1S/C41H71NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-37-38(3)39(36-42)46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,3-17,22-35,37H2,1-2H3/b20-18-,21-19-/t39-/m0/s1
AuxInfo	1/0/N:10,11,2,19,20,27,28,35,36,39,40,31,32,23,24,14,15,5,6,3,4,12,13,21,22,29,30,37,38,33,34,25,26,17,18,1,16,7,41,8,9,42,43,44,45,46/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w3;w4;d2;;;;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s33;s30s34;s31s35;s32s36;s1s7;t1;d8;d9;s8s16;s9s41;s2;s2;s3;s4;s5;s6;s10;s10;s10;s11;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;/rC:;2.5,.866,0;8,-8.6603,0;.134,9.5,0;9,-8.6603,0;1,10,0;2,0,0;4,-1.7321,0;.134,1.5,0;13,-15.5885,0;1,18,0;7.5,-7.7942,0;.134,8.5,0;9.5,-9.5263,0;1,11,0;2.5,-.866,0;4.5,-2.5981,0;.134,2.5,0;12.5,-14.7224,0;1,17,0;7,-6.9282,0;.134,7.5,0;10,-10.3923,0;1,12,0;5,-3.4641,0;.134,3.5,0;12,-13.8564,0;1,16,0;6.5,-6.0622,0;.134,6.5,0;10.5,-11.2583,0;1,13,0;5.5,-4.3301,0;.134,4.5,0;11.5,-12.9904,0;1,15,0;6,-5.1962,0;.134,5.5,0;11,-12.1244,0;1,14,0;1,0,0;-1,0,0;4.5,-.866,0;-.7321,1,0;3,-1.7321,0;1,1,0;2.25,1.299,0;3,.866,0;7.75,-9.0933,0;-.299,9.75,0;9.25,-8.2272,0;1.433,9.75,0;12.567,-15.8385,0;13.433,-15.3385,0;13.25,-16.0215,0;1.5,18,0;.5,18,0;1,18.5,0;7.067,-8.0442,0;7.933,-7.5442,0;.634,8.5,0;-.366,8.5,0;9.067,-9.7763,0;9.933,-9.2763,0;.5,11,0;1.5,11,0;2.933,-.616,0;2.067,-1.116,0;4.933,-2.3481,0;4.067,-2.8481,0;-.366,2.5,0;.634,2.5,0;12.933,-14.4724,0;12.067,-14.9724,0;.5,17,0;1.5,17,0;6.567,-7.1782,0;7.433,-6.6782,0;.634,7.5,0;-.366,7.5,0;9.567,-10.6423,0;10.433,-10.1423,0;.5,12,0;1.5,12,0;5.433,-3.2141,0;4.567,-3.7141,0;-.366,3.5,0;.634,3.5,0;12.433,-13.6064,0;11.567,-14.1064,0;1.5,16,0;.5,16,0;6.067,-6.3122,0;6.933,-5.8122,0;.634,6.5,0;-.366,6.5,0;10.067,-11.5083,0;10.933,-11.0083,0;.5,13,0;1.5,13,0;5.933,-4.0801,0;5.067,-4.5801,0;-.366,4.5,0;.634,4.5,0;11.933,-12.7404,0;11.067,-13.2404,0;1.5,15,0;.5,15,0;5.567,-5.4462,0;6.433,-4.9462,0;.634,5.5,0;-.366,5.5,0;10.567,-12.3744,0;11.433,-11.8744,0;.5,14,0;1.5,14,0;1,-.5,0;
Duplicates	ChEBI34057_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34057_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34057_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34057_s0.sdf