CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31116 (9127)

Formula C₃₇H₅₄O₃

MW 546.83

InChIKey LKMQQQABIGIHGL-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 94

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 6.11

logP 11.2316

PSA 57.53

MR 176.949

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.33956

PM7_Total_Energy_ev -6160.14952

PM7_Electronic_Energy_ev -71865.69263

PM7_Dipole_Debye 2.44426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 540.01

PM7_COSMO_Volue_cubic_ang 815.04

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 2.734701006229037

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-benzoic acid

SMILES c1cc(c(cc1C(=O)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O

Canonical_SMILES C/C(=CCC/C(=C/CC/C(=C/Cc1cc(ccc1O)C(=O)O)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/f/h39H

InChI_3D 1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/b29-15+,30-17+,31-19+,32-21+,33-23+

AuxInfo 1/1/N:21,22,24,26,25,23,20,28,30,32,31,29,8,34,10,36,12,37,11,35,9,33,7,27,1,2,3,15,17,19,18,16,14,5,4,6,13,39,38,40/E:(1,2)(39,40)/F:21,22,24,26,25,23,20,28,30,32,31,29,8,34,10,36,12,37,11,35,9,33,7,27,1,2,3,15,17,19,18,16,14,5,4,6,13,39,40,38/E:(1,2)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s4;w7;d8;w9;w10;w11;w12;s14;s15;s15;s16;s17;s18;s19;s5s7;s8;s9;s10;s11;s12;s14s29;s17s28;s16s31;s19s30;s18s32;d13;s6;s13;s1;s2;s3;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;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s39;s40;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;-1.7527,-5.9896,0;3.4582,-1.005,0;1.7084,-6.9998,0;4.3139,-4.5075,0;5.1696,-8.01,0;0,-1,0;3.467,1.995,0;-2.6202,-6.487,0;4.3227,-1.5075,0;.8409,-7.4973,0;5.1784,-5.01,0;4.3021,-8.5075,0;4.3345,2.4925,0;-2.6231,-7.487,0;-3.4847,-5.9845,0;5.1902,-1.0101,0;.838,-8.4973,0;6.0459,-4.5126,0;4.2991,-9.5075,0;1.735,2.0001,0;-.8882,-6.4922,0;3.4611,-.005,0;2.573,-7.5024,0;4.3168,-3.5075,0;5.1725,-7.01,0;3.4641,.995,0;-.0236,-6.9947,0;4.3198,-2.5075,0;3.4375,-8.0049,0;5.1755,-6.01,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;-1.7512,-5.4896,0;3.0244,-1.2537,0;1.7099,-6.4998,0;3.8801,-4.7562,0;5.6018,-8.2613,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;-2.1231,-7.4885,0;-3.1231,-7.4856,0;-2.6246,-7.987,0;-3.2335,-5.5522,0;-3.736,-6.4168,0;-3.917,-5.7332,0;4.9415,-.5763,0;5.439,-1.4438,0;5.624,-.7613,0;1.338,-8.4987,0;.338,-8.4958,0;.8365,-8.9973,0;5.7972,-4.0789,0;6.2946,-4.9464,0;6.4797,-4.2639,0;4.7991,-9.5089,0;3.7991,-9.506,0;4.2977,-10.0075,0;1.4863,2.4339,0;1.9837,1.5664,0;-.6369,-6.0599,0;-1.1394,-6.9244,0;2.9611,-.0035,0;3.9611,-.0064,0;2.8243,-7.0701,0;2.3217,-7.9346,0;3.8168,-3.506,0;4.8168,-3.509,0;4.6725,-7.0086,0;5.6725,-7.0115,0;3.9641,.9936,0;2.9641,.9965,0;-.2749,-7.427,0;.2277,-6.5624,0;4.8198,-2.509,0;3.8198,-2.506,0;3.1863,-8.4372,0;3.6888,-7.5727,0;5.6755,-6.0115,0;4.6755,-6.0086,0;-.433,3.2604,0;-.866,-2,0;

Duplicates ChEBI31116

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31116.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31116.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31116.sdf

Formula	C₃₇H₅₄O₃
MW	546.83
InChIKey	LKMQQQABIGIHGL-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	94
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	6.11
logP	11.2316
PSA	57.53
MR	176.949
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.33956
PM7_Total_Energy_ev	-6160.14952
PM7_Electronic_Energy_ev	-71865.69263
PM7_Dipole_Debye	2.44426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	540.01
PM7_COSMO_Volue_cubic_ang	815.04
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	2.734701006229037
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-benzoic acid
SMILES	c1cc(c(cc1C(=O)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O
Canonical_SMILES	C/C(=CCC/C(=C/CC/C(=C/Cc1cc(ccc1O)C(=O)O)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/f/h39H
InChI_3D	1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/b29-15+,30-17+,31-19+,32-21+,33-23+
AuxInfo	1/1/N:21,22,24,26,25,23,20,28,30,32,31,29,8,34,10,36,12,37,11,35,9,33,7,27,1,2,3,15,17,19,18,16,14,5,4,6,13,39,38,40/E:(1,2)(39,40)/F:21,22,24,26,25,23,20,28,30,32,31,29,8,34,10,36,12,37,11,35,9,33,7,27,1,2,3,15,17,19,18,16,14,5,4,6,13,39,40,38/E:(1,2)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s4;w7;d8;w9;w10;w11;w12;s14;s15;s15;s16;s17;s18;s19;s5s7;s8;s9;s10;s11;s12;s14s29;s17s28;s16s31;s19s30;s18s32;d13;s6;s13;s1;s2;s3;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;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s39;s40;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;-1.7527,-5.9896,0;3.4582,-1.005,0;1.7084,-6.9998,0;4.3139,-4.5075,0;5.1696,-8.01,0;0,-1,0;3.467,1.995,0;-2.6202,-6.487,0;4.3227,-1.5075,0;.8409,-7.4973,0;5.1784,-5.01,0;4.3021,-8.5075,0;4.3345,2.4925,0;-2.6231,-7.487,0;-3.4847,-5.9845,0;5.1902,-1.0101,0;.838,-8.4973,0;6.0459,-4.5126,0;4.2991,-9.5075,0;1.735,2.0001,0;-.8882,-6.4922,0;3.4611,-.005,0;2.573,-7.5024,0;4.3168,-3.5075,0;5.1725,-7.01,0;3.4641,.995,0;-.0236,-6.9947,0;4.3198,-2.5075,0;3.4375,-8.0049,0;5.1755,-6.01,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;-1.7512,-5.4896,0;3.0244,-1.2537,0;1.7099,-6.4998,0;3.8801,-4.7562,0;5.6018,-8.2613,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;-2.1231,-7.4885,0;-3.1231,-7.4856,0;-2.6246,-7.987,0;-3.2335,-5.5522,0;-3.736,-6.4168,0;-3.917,-5.7332,0;4.9415,-.5763,0;5.439,-1.4438,0;5.624,-.7613,0;1.338,-8.4987,0;.338,-8.4958,0;.8365,-8.9973,0;5.7972,-4.0789,0;6.2946,-4.9464,0;6.4797,-4.2639,0;4.7991,-9.5089,0;3.7991,-9.506,0;4.2977,-10.0075,0;1.4863,2.4339,0;1.9837,1.5664,0;-.6369,-6.0599,0;-1.1394,-6.9244,0;2.9611,-.0035,0;3.9611,-.0064,0;2.8243,-7.0701,0;2.3217,-7.9346,0;3.8168,-3.506,0;4.8168,-3.509,0;4.6725,-7.0086,0;5.6725,-7.0115,0;3.9641,.9936,0;2.9641,.9965,0;-.2749,-7.427,0;.2277,-6.5624,0;4.8198,-2.509,0;3.8198,-2.506,0;3.1863,-8.4372,0;3.6888,-7.5727,0;5.6755,-6.0115,0;4.6755,-6.0086,0;-.433,3.2604,0;-.866,-2,0;
Duplicates	ChEBI31116
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31116.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31116.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31116.sdf