CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31004 (9043)

Formula C₃₀H₅₉O₂

MW 451.79

InChIKey VHOCUJPBKOZGJD-CZBWJFOHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 92

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 91

Rotat_Bonds 29

Unbranched_Chain 29

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 13.81

logP 11.0137

PSA 37.3

MR 148.096

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.97689

PM7_Total_Energy_ev -5077.50019

PM7_Electronic_Energy_ev -41691.88717

PM7_Dipole_Debye 78.25472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.283

PM7_LUMO_Energy_ev 4.317

PM7_COSMO_Area_square_ang 647

PM7_COSMO_Volue_cubic_ang 683.66

PM7_Electron_Affinity_ev -4.317

PM7_Ionization_Energy_ev 4.283

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev 0.017

PM7_Electronigativity_ev -0.017

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 0.00003360465116279069

OPENEYE_Name triacontanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[O-]

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)/p-1/fC30H59O2/q-1

InChI_3D 1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,29,27,25,23,21,19,17,15,13,11,9,7,5,3,1,31,32/E:(31,32)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28s29;s1;d1;s2;s2;s2;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;/rC:;-14.5,-25.1147,0;-.5,-.866,0;-14,-24.2487,0;-1,-1.7321,0;-13.5,-23.3827,0;-1.5,-2.5981,0;-13,-22.5167,0;-2,-3.4641,0;-12.5,-21.6506,0;-2.5,-4.3301,0;-12,-20.7846,0;-3,-5.1962,0;-11.5,-19.9186,0;-3.5,-6.0622,0;-11,-19.0525,0;-4,-6.9282,0;-10.5,-18.1865,0;-4.5,-7.7942,0;-10,-17.3205,0;-5,-8.6603,0;-9.5,-16.4545,0;-5.5,-9.5263,0;-9,-15.5885,0;-6,-10.3923,0;-8.5,-14.7224,0;-6.5,-11.2583,0;-8,-13.8564,0;-7,-12.1244,0;-7.5,-12.9904,0;-.5,.866,0;1,0,0;-14.067,-25.3647,0;-14.933,-24.8647,0;-14.75,-25.5477,0;-.067,-1.116,0;-.933,-.616,0;-14.433,-23.9987,0;-13.567,-24.4987,0;-.567,-1.9821,0;-1.433,-1.4821,0;-13.933,-23.1327,0;-13.067,-23.6327,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-13.433,-22.2667,0;-12.567,-22.7667,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-12.933,-21.4006,0;-12.067,-21.9006,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-12.433,-20.5346,0;-11.567,-21.0346,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-11.933,-19.6686,0;-11.067,-20.1686,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-11.433,-18.8025,0;-10.567,-19.3025,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-10.933,-17.9365,0;-10.067,-18.4365,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-10.433,-17.0705,0;-9.567,-17.5705,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.933,-16.2045,0;-9.067,-16.7045,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-9.433,-15.3385,0;-8.567,-15.8385,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-7.933,-12.7404,0;-7.067,-13.2404,0;

Duplicates ChEBI31004

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31004.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31004.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31004.sdf

Formula	C₃₀H₅₉O₂
MW	451.79
InChIKey	VHOCUJPBKOZGJD-CZBWJFOHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	92
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	91
Rotat_Bonds	29
Unbranched_Chain	29
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	13.81
logP	11.0137
PSA	37.3
MR	148.096
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.97689
PM7_Total_Energy_ev	-5077.50019
PM7_Electronic_Energy_ev	-41691.88717
PM7_Dipole_Debye	78.25472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.283
PM7_LUMO_Energy_ev	4.317
PM7_COSMO_Area_square_ang	647
PM7_COSMO_Volue_cubic_ang	683.66
PM7_Electron_Affinity_ev	-4.317
PM7_Ionization_Energy_ev	4.283
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	0.017
PM7_Electronigativity_ev	-0.017
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	0.00003360465116279069
OPENEYE_Name	triacontanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)/p-1/fC30H59O2/q-1
InChI_3D	1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,29,27,25,23,21,19,17,15,13,11,9,7,5,3,1,31,32/E:(31,32)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28s29;s1;d1;s2;s2;s2;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;/rC:;-14.5,-25.1147,0;-.5,-.866,0;-14,-24.2487,0;-1,-1.7321,0;-13.5,-23.3827,0;-1.5,-2.5981,0;-13,-22.5167,0;-2,-3.4641,0;-12.5,-21.6506,0;-2.5,-4.3301,0;-12,-20.7846,0;-3,-5.1962,0;-11.5,-19.9186,0;-3.5,-6.0622,0;-11,-19.0525,0;-4,-6.9282,0;-10.5,-18.1865,0;-4.5,-7.7942,0;-10,-17.3205,0;-5,-8.6603,0;-9.5,-16.4545,0;-5.5,-9.5263,0;-9,-15.5885,0;-6,-10.3923,0;-8.5,-14.7224,0;-6.5,-11.2583,0;-8,-13.8564,0;-7,-12.1244,0;-7.5,-12.9904,0;-.5,.866,0;1,0,0;-14.067,-25.3647,0;-14.933,-24.8647,0;-14.75,-25.5477,0;-.067,-1.116,0;-.933,-.616,0;-14.433,-23.9987,0;-13.567,-24.4987,0;-.567,-1.9821,0;-1.433,-1.4821,0;-13.933,-23.1327,0;-13.067,-23.6327,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-13.433,-22.2667,0;-12.567,-22.7667,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-12.933,-21.4006,0;-12.067,-21.9006,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-12.433,-20.5346,0;-11.567,-21.0346,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-11.933,-19.6686,0;-11.067,-20.1686,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-11.433,-18.8025,0;-10.567,-19.3025,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-10.933,-17.9365,0;-10.067,-18.4365,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-10.433,-17.0705,0;-9.567,-17.5705,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.933,-16.2045,0;-9.067,-16.7045,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-9.433,-15.3385,0;-8.567,-15.8385,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-7.933,-12.7404,0;-7.067,-13.2404,0;
Duplicates	ChEBI31004
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31004.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31004.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31004.sdf