CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16835 (5943)

Formula C₃₈H₅₆O₄

MW 576.86

InChIKey YSZSVGFMAJXGMQ-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 98

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.19

logP 11.2402

PSA 66.76

MR 183.441

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.68225

PM7_Total_Energy_ev -6604.87495

PM7_Electronic_Energy_ev -80390.71581

PM7_Dipole_Debye 2.46006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 537.46

PM7_COSMO_Volue_cubic_ang 846.34

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 2.6730872844827585

OPENEYE_Name 3-[(2~{E},6~{E},10~{E},14~{E},18~{E})-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxy-5-methoxy-benzoic acid

SMILES c1c(cc(c(c1CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O)OC)C(=O)O

Canonical_SMILES COc1cc(cc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)C(=O)O

InChI 1/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/f/h40H

InChI_3D 1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+

AuxInfo 1/1/N:21,22,24,26,25,23,20,27,29,31,33,32,30,8,35,10,37,12,38,11,36,9,34,7,28,1,2,15,17,19,18,16,14,4,3,5,6,13,40,39,41,42/E:(1,2)(40,41)/F:21,22,24,26,25,23,20,27,29,31,33,32,30,8,35,10,37,12,38,11,36,9,34,7,28,1,2,15,17,19,18,16,14,4,3,5,6,13,40,41,39,42/E:(1,2)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;;;s3;w7;d8;w9;w10;w11;w12;s14;s15;s15;s16;s17;s18;s19;;s4s7;s8;s9;s10;s11;s12;s14s30;s17s29;s16s32;s19s31;s18s33;d13;s6;s13;s5s27;s1;s2;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s40;s41;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6025,2.4976,0;-14.1159,10.2938,0;-6.0695,3.4874,0;-15.1057,6.8267,0;-9.5366,4.4771,0;-13.0036,5.4669,0;0,-1,0;-3.467,1.995,0;-13.1159,10.2967,0;-6.9341,2.9848,0;-15.6083,7.6913,0;-10.4011,3.9746,0;-13.8682,4.9644,0;-3.4641,.995,0;-12.6185,11.1642,0;-12.6134,9.4322,0;-6.9311,1.9848,0;-16.6082,7.6883,0;-10.3982,2.9746,0;-13.8652,3.9644,0;1.7379,3.0001,0;-1.735,2.0001,0;-14.6134,9.4263,0;-5.202,2.9899,0;-15.6031,5.9592,0;-8.6691,3.9797,0;-12.1361,4.9695,0;-4.3345,2.4925,0;-15.1108,8.5588,0;-7.8016,3.4823,0;-14.7356,5.4618,0;-11.2686,4.472,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-2.604,2.9976,0;-14.3672,10.7261,0;-6.071,3.9874,0;-14.6057,6.8282,0;-9.538,4.9771,0;-13.0051,5.9669,0;-2.9641,.9965,0;-3.9641,.9936,0;-3.4626,.495,0;-13.0522,11.4129,0;-12.1847,10.9155,0;-12.3698,11.598,0;-12.1811,9.6835,0;-13.0456,9.1809,0;-12.3621,8.9999,0;-6.4311,1.9863,0;-7.4311,1.9833,0;-6.9297,1.4848,0;-16.6068,7.1883,0;-16.6097,8.1883,0;-17.1082,7.6869,0;-9.8982,2.9761,0;-10.8982,2.9731,0;-10.3967,2.4746,0;-14.3652,3.9629,0;-13.3652,3.9658,0;-13.8637,3.4644,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-15.0471,9.675,0;-14.1796,9.1776,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-16.0369,6.208,0;-15.8519,5.5255,0;-8.4204,4.4134,0;-8.9178,3.5459,0;-11.8874,5.4032,0;-12.3848,4.5357,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-14.6771,8.3101,0;-15.5446,8.8075,0;-8.0503,3.0485,0;-7.5529,3.916,0;-14.9844,5.0281,0;-14.4869,5.8956,0;-11.5173,4.0383,0;-11.0199,4.9058,0;-.433,3.2604,0;.866,-2,0;

Duplicates ChEBI16835

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16835.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16835.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16835.sdf

Formula	C₃₈H₅₆O₄
MW	576.86
InChIKey	YSZSVGFMAJXGMQ-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	98
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.19
logP	11.2402
PSA	66.76
MR	183.441
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.68225
PM7_Total_Energy_ev	-6604.87495
PM7_Electronic_Energy_ev	-80390.71581
PM7_Dipole_Debye	2.46006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	537.46
PM7_COSMO_Volue_cubic_ang	846.34
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	2.6730872844827585
OPENEYE_Name	3-[(2~{E},6~{E},10~{E},14~{E},18~{E})-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxy-5-methoxy-benzoic acid
SMILES	c1c(cc(c(c1CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O)OC)C(=O)O
Canonical_SMILES	COc1cc(cc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)C(=O)O
InChI	1/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/f/h40H
InChI_3D	1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+
AuxInfo	1/1/N:21,22,24,26,25,23,20,27,29,31,33,32,30,8,35,10,37,12,38,11,36,9,34,7,28,1,2,15,17,19,18,16,14,4,3,5,6,13,40,39,41,42/E:(1,2)(40,41)/F:21,22,24,26,25,23,20,27,29,31,33,32,30,8,35,10,37,12,38,11,36,9,34,7,28,1,2,15,17,19,18,16,14,4,3,5,6,13,40,41,39,42/E:(1,2)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;;;s3;w7;d8;w9;w10;w11;w12;s14;s15;s15;s16;s17;s18;s19;;s4s7;s8;s9;s10;s11;s12;s14s30;s17s29;s16s32;s19s31;s18s33;d13;s6;s13;s5s27;s1;s2;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s40;s41;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6025,2.4976,0;-14.1159,10.2938,0;-6.0695,3.4874,0;-15.1057,6.8267,0;-9.5366,4.4771,0;-13.0036,5.4669,0;0,-1,0;-3.467,1.995,0;-13.1159,10.2967,0;-6.9341,2.9848,0;-15.6083,7.6913,0;-10.4011,3.9746,0;-13.8682,4.9644,0;-3.4641,.995,0;-12.6185,11.1642,0;-12.6134,9.4322,0;-6.9311,1.9848,0;-16.6082,7.6883,0;-10.3982,2.9746,0;-13.8652,3.9644,0;1.7379,3.0001,0;-1.735,2.0001,0;-14.6134,9.4263,0;-5.202,2.9899,0;-15.6031,5.9592,0;-8.6691,3.9797,0;-12.1361,4.9695,0;-4.3345,2.4925,0;-15.1108,8.5588,0;-7.8016,3.4823,0;-14.7356,5.4618,0;-11.2686,4.472,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-2.604,2.9976,0;-14.3672,10.7261,0;-6.071,3.9874,0;-14.6057,6.8282,0;-9.538,4.9771,0;-13.0051,5.9669,0;-2.9641,.9965,0;-3.9641,.9936,0;-3.4626,.495,0;-13.0522,11.4129,0;-12.1847,10.9155,0;-12.3698,11.598,0;-12.1811,9.6835,0;-13.0456,9.1809,0;-12.3621,8.9999,0;-6.4311,1.9863,0;-7.4311,1.9833,0;-6.9297,1.4848,0;-16.6068,7.1883,0;-16.6097,8.1883,0;-17.1082,7.6869,0;-9.8982,2.9761,0;-10.8982,2.9731,0;-10.3967,2.4746,0;-14.3652,3.9629,0;-13.3652,3.9658,0;-13.8637,3.4644,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-15.0471,9.675,0;-14.1796,9.1776,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-16.0369,6.208,0;-15.8519,5.5255,0;-8.4204,4.4134,0;-8.9178,3.5459,0;-11.8874,5.4032,0;-12.3848,4.5357,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-14.6771,8.3101,0;-15.5446,8.8075,0;-8.0503,3.0485,0;-7.5529,3.916,0;-14.9844,5.0281,0;-14.4869,5.8956,0;-11.5173,4.0383,0;-11.0199,4.9058,0;-.433,3.2604,0;.866,-2,0;
Duplicates	ChEBI16835
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16835.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16835.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16835.sdf