CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27752 (7803)

Formula C₃₇H₅₄O₃

MW 546.83

InChIKey SCPRZSDIZDIQOW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 94

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 6.17

logP 10.5837

PSA 43.37

MR 175.552

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.80178

PM7_Total_Energy_ev -6158.2808

PM7_Electronic_Energy_ev -72808.68273

PM7_Dipole_Debye 4.33061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -1.731

PM7_COSMO_Area_square_ang 541.98

PM7_COSMO_Volue_cubic_ang 819.14

PM7_Electron_Affinity_ev 1.731

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 7.348

PM7_Global_Hardness_ev 3.674

PM7_Global_Softness_ev 0.2721829069134458

PM7_Chemical_Potential_ev -5.405

PM7_Electronigativity_ev 5.405

PM7_Back_Donation_Energy_ev -0.9185

PM7_Electrophilicity_ev 3.97577912357104

OPENEYE_Name 2-[(2~{E},6~{E},10~{E},14~{E},18~{E})-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-6-methoxy-1,4-benzoquinone

SMILES C1=C(C(=O)C(=CC1=O)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

Canonical_SMILES COC1=CC(=O)C=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C

InChI 1/C37H54O3/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)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3

InChI_3D 1S/C37H54O3/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)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+

AuxInfo 1/0/N:20,21,23,25,24,22,19,26,28,30,32,31,29,8,34,10,36,12,37,11,35,9,33,7,27,1,2,14,16,18,17,15,13,3,5,4,6,38,39,40/E:(1,2)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3s4;;;;;;;w7;d8;w9;w10;w11;w12;s13;s14;s14;s15;s16;s17;s18;;s3s7;s8;s9;s10;s11;s12;s13s29;s16s28;s15s31;s18s30;s17s32;d5;d6;s4s26;s1;s2;s7;s8;s9;s10;s11;s12;s19;s19;s19;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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-13.8534,-.0356,0;-6.0695,3.4874,0;-12.9977,3.4669,0;-8.675,5.9797,0;-12.142,6.9695,0;-3.467,1.995,0;-14.7179,-.5382,0;-6.0725,4.4874,0;-13.8622,2.9644,0;-9.5395,5.4771,0;-13.0066,6.4669,0;-3.4641,.995,0;-14.715,-1.5382,0;-15.5854,-.0407,0;-5.2079,4.9899,0;-14.7297,3.4618,0;-9.5366,4.4771,0;-13.8741,6.9643,0;2.3886,3.3732,0;-1.735,2.0001,0;-13.8563,.9644,0;-5.202,2.9899,0;-13.0007,4.4669,0;-7.8075,5.4822,0;-11.2745,6.472,0;-4.3345,2.4925,0;-13.8593,1.9644,0;-6.94,4.9848,0;-13.0036,5.4669,0;-10.407,5.9746,0;0,-1,0;0,3.0104,0;2.3856,2.3732,0;-1.3001,.2469,0;1.3001,.2469,0;-2.604,2.9976,0;-13.4196,-.2843,0;-6.5018,3.2361,0;-12.564,3.2182,0;-8.6764,6.4797,0;-12.1435,7.4695,0;-2.9641,.9965,0;-3.9641,.9936,0;-3.4626,.495,0;-14.215,-1.5367,0;-15.215,-1.5396,0;-14.7135,-2.0382,0;-15.8342,-.4745,0;-15.3367,.393,0;-16.0192,.208,0;-4.9567,4.5576,0;-5.4592,5.4222,0;-4.7757,5.2412,0;-14.481,3.8956,0;-14.9785,3.0281,0;-15.1635,3.7105,0;-9.0366,4.4786,0;-10.0366,4.4757,0;-9.5351,3.9771,0;-13.6253,7.3981,0;-14.1228,6.5306,0;-14.3078,7.2131,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-13.3563,.9659,0;-14.3563,.9629,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-12.5007,4.4684,0;-13.5007,4.4654,0;-8.0562,5.0485,0;-7.5588,5.916,0;-11.0258,6.9058,0;-11.5232,6.0383,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-14.3593,1.9629,0;-13.3593,1.9658,0;-6.6913,5.4185,0;-7.1887,4.5511,0;-13.5036,5.4654,0;-12.5036,5.4684,0;-10.6557,5.5408,0;-10.1583,6.4083,0;

Duplicates ChEBI27752

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27752.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27752.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27752.sdf

Formula	C₃₇H₅₄O₃
MW	546.83
InChIKey	SCPRZSDIZDIQOW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	94
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	6.17
logP	10.5837
PSA	43.37
MR	175.552
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.80178
PM7_Total_Energy_ev	-6158.2808
PM7_Electronic_Energy_ev	-72808.68273
PM7_Dipole_Debye	4.33061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-1.731
PM7_COSMO_Area_square_ang	541.98
PM7_COSMO_Volue_cubic_ang	819.14
PM7_Electron_Affinity_ev	1.731
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	7.348
PM7_Global_Hardness_ev	3.674
PM7_Global_Softness_ev	0.2721829069134458
PM7_Chemical_Potential_ev	-5.405
PM7_Electronigativity_ev	5.405
PM7_Back_Donation_Energy_ev	-0.9185
PM7_Electrophilicity_ev	3.97577912357104
OPENEYE_Name	2-[(2~{E},6~{E},10~{E},14~{E},18~{E})-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-6-methoxy-1,4-benzoquinone
SMILES	C1=C(C(=O)C(=CC1=O)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	COC1=CC(=O)C=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C
InChI	1/C37H54O3/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)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3
InChI_3D	1S/C37H54O3/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)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+
AuxInfo	1/0/N:20,21,23,25,24,22,19,26,28,30,32,31,29,8,34,10,36,12,37,11,35,9,33,7,27,1,2,14,16,18,17,15,13,3,5,4,6,38,39,40/E:(1,2)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3s4;;;;;;;w7;d8;w9;w10;w11;w12;s13;s14;s14;s15;s16;s17;s18;;s3s7;s8;s9;s10;s11;s12;s13s29;s16s28;s15s31;s18s30;s17s32;d5;d6;s4s26;s1;s2;s7;s8;s9;s10;s11;s12;s19;s19;s19;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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-13.8534,-.0356,0;-6.0695,3.4874,0;-12.9977,3.4669,0;-8.675,5.9797,0;-12.142,6.9695,0;-3.467,1.995,0;-14.7179,-.5382,0;-6.0725,4.4874,0;-13.8622,2.9644,0;-9.5395,5.4771,0;-13.0066,6.4669,0;-3.4641,.995,0;-14.715,-1.5382,0;-15.5854,-.0407,0;-5.2079,4.9899,0;-14.7297,3.4618,0;-9.5366,4.4771,0;-13.8741,6.9643,0;2.3886,3.3732,0;-1.735,2.0001,0;-13.8563,.9644,0;-5.202,2.9899,0;-13.0007,4.4669,0;-7.8075,5.4822,0;-11.2745,6.472,0;-4.3345,2.4925,0;-13.8593,1.9644,0;-6.94,4.9848,0;-13.0036,5.4669,0;-10.407,5.9746,0;0,-1,0;0,3.0104,0;2.3856,2.3732,0;-1.3001,.2469,0;1.3001,.2469,0;-2.604,2.9976,0;-13.4196,-.2843,0;-6.5018,3.2361,0;-12.564,3.2182,0;-8.6764,6.4797,0;-12.1435,7.4695,0;-2.9641,.9965,0;-3.9641,.9936,0;-3.4626,.495,0;-14.215,-1.5367,0;-15.215,-1.5396,0;-14.7135,-2.0382,0;-15.8342,-.4745,0;-15.3367,.393,0;-16.0192,.208,0;-4.9567,4.5576,0;-5.4592,5.4222,0;-4.7757,5.2412,0;-14.481,3.8956,0;-14.9785,3.0281,0;-15.1635,3.7105,0;-9.0366,4.4786,0;-10.0366,4.4757,0;-9.5351,3.9771,0;-13.6253,7.3981,0;-14.1228,6.5306,0;-14.3078,7.2131,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-13.3563,.9659,0;-14.3563,.9629,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-12.5007,4.4684,0;-13.5007,4.4654,0;-8.0562,5.0485,0;-7.5588,5.916,0;-11.0258,6.9058,0;-11.5232,6.0383,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-14.3593,1.9629,0;-13.3593,1.9658,0;-6.6913,5.4185,0;-7.1887,4.5511,0;-13.5036,5.4654,0;-12.5036,5.4684,0;-10.6557,5.5408,0;-10.1583,6.4083,0;
Duplicates	ChEBI27752
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27752.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27752.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27752.sdf