CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28711 (8362)

Formula C₃₈H₅₆O₃

MW 560.86

InChIKey RLVSEUWSBSQQOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 97

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 6.23

logP 10.9738

PSA 43.37

MR 180.359

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.40081

PM7_Total_Energy_ev -6308.24619

PM7_Electronic_Energy_ev -75636.52434

PM7_Dipole_Debye 2.96959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -1.677

PM7_COSMO_Area_square_ang 560.11

PM7_COSMO_Volue_cubic_ang 829.81

PM7_Electron_Affinity_ev 1.677

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 7.149

PM7_Global_Hardness_ev 3.5745

PM7_Global_Softness_ev 0.27975940691005735

PM7_Chemical_Potential_ev -5.2515

PM7_Electronigativity_ev 5.2515

PM7_Back_Donation_Energy_ev -0.893625

PM7_Electrophilicity_ev 3.857637746537977

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]-5-methoxy-2-methyl-1,4-benzoquinone

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

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)C

InChI 1/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3

InChI_3D 1S/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+

AuxInfo 1/0/N:21,22,24,26,25,23,20,19,27,29,31,33,32,30,8,35,10,37,12,38,11,36,9,34,7,28,1,14,16,18,17,15,13,2,3,5,4,6,39,40,41/E:(1,2)/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s2;s3s4;;;;;;;w7;d8;w9;w10;w11;w12;s2;s13;s14;s14;s15;s16;s17;s18;;s3s7;s8;s9;s10;s11;s12;s13s30;s16s29;s15s32;s18s31;s17s33;d5;d6;s4s27;s1;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;0,2.0104,0;2.6025,2.4976,0;18.2145,10.4516,0;6.0695,3.4874,0;14.7474,9.4618,0;8.675,5.9797,0;11.2804,8.472,0;3.467,1.995,0;19.079,9.949,0;6.0725,4.4874,0;15.612,8.9592,0;8.6779,6.9797,0;12.145,7.9695,0;2.3818,-.3797,0;3.4641,.995,0;19.9465,10.4465,0;19.0761,8.949,0;5.2079,4.9899,0;15.609,7.9592,0;7.8134,7.4822,0;12.142,6.9695,0;-2.5995,1.4976,0;1.735,2.0001,0;17.347,9.9541,0;5.202,2.9899,0;13.88,8.9643,0;7.8075,5.4822,0;10.4129,7.9746,0;4.3345,2.4925,0;16.4795,9.4567,0;6.94,4.9848,0;13.0125,8.4669,0;9.5454,7.4771,0;0,-1,0;0,3.0104,0;-1.735,2.0001,0;-1.3001,.2469,0;2.604,2.9976,0;18.216,10.9516,0;6.5018,3.2361,0;14.7489,9.9618,0;9.1072,5.7284,0;11.2819,8.972,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;2.9641,.9965,0;3.4626,.495,0;3.9641,.9936,0;19.6978,10.8802,0;20.1952,10.0127,0;20.3803,10.6952,0;19.5761,8.9475,0;18.5761,8.9505,0;19.0746,8.449,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;15.109,7.9607,0;16.109,7.9578,0;15.6076,7.4592,0;7.5621,7.05,0;8.0647,7.9145,0;7.3811,7.7335,0;11.642,6.9709,0;12.642,6.968,0;12.1405,6.4695,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-3.0318,1.2463,0;1.9837,1.5664,0;1.4863,2.4339,0;17.0983,10.3879,0;17.5957,9.5204,0;4.9533,3.4237,0;5.4508,2.5562,0;13.6312,9.3981,0;14.1287,8.5306,0;8.0562,5.0485,0;7.5588,5.916,0;10.6616,7.5408,0;10.1642,8.4083,0;4.5833,2.0587,0;4.0858,2.9262,0;16.7282,9.0229,0;16.2308,9.8904,0;6.6913,5.4185,0;7.1887,4.5511,0;13.2612,8.0331,0;12.7637,8.9006,0;9.2967,7.9109,0;9.7941,7.0434,0;

Duplicates ChEBI28711

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28711.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28711.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28711.sdf

Formula	C₃₈H₅₆O₃
MW	560.86
InChIKey	RLVSEUWSBSQQOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	97
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	6.23
logP	10.9738
PSA	43.37
MR	180.359
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.40081
PM7_Total_Energy_ev	-6308.24619
PM7_Electronic_Energy_ev	-75636.52434
PM7_Dipole_Debye	2.96959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-1.677
PM7_COSMO_Area_square_ang	560.11
PM7_COSMO_Volue_cubic_ang	829.81
PM7_Electron_Affinity_ev	1.677
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	7.149
PM7_Global_Hardness_ev	3.5745
PM7_Global_Softness_ev	0.27975940691005735
PM7_Chemical_Potential_ev	-5.2515
PM7_Electronigativity_ev	5.2515
PM7_Back_Donation_Energy_ev	-0.893625
PM7_Electrophilicity_ev	3.857637746537977
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]-5-methoxy-2-methyl-1,4-benzoquinone
SMILES	C1=C(C(=O)C(=C(C1=O)C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC
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)C
InChI	1/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3
InChI_3D	1S/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+
AuxInfo	1/0/N:21,22,24,26,25,23,20,19,27,29,31,33,32,30,8,35,10,37,12,38,11,36,9,34,7,28,1,14,16,18,17,15,13,2,3,5,4,6,39,40,41/E:(1,2)/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s2;s3s4;;;;;;;w7;d8;w9;w10;w11;w12;s2;s13;s14;s14;s15;s16;s17;s18;;s3s7;s8;s9;s10;s11;s12;s13s30;s16s29;s15s32;s18s31;s17s33;d5;d6;s4s27;s1;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;0,2.0104,0;2.6025,2.4976,0;18.2145,10.4516,0;6.0695,3.4874,0;14.7474,9.4618,0;8.675,5.9797,0;11.2804,8.472,0;3.467,1.995,0;19.079,9.949,0;6.0725,4.4874,0;15.612,8.9592,0;8.6779,6.9797,0;12.145,7.9695,0;2.3818,-.3797,0;3.4641,.995,0;19.9465,10.4465,0;19.0761,8.949,0;5.2079,4.9899,0;15.609,7.9592,0;7.8134,7.4822,0;12.142,6.9695,0;-2.5995,1.4976,0;1.735,2.0001,0;17.347,9.9541,0;5.202,2.9899,0;13.88,8.9643,0;7.8075,5.4822,0;10.4129,7.9746,0;4.3345,2.4925,0;16.4795,9.4567,0;6.94,4.9848,0;13.0125,8.4669,0;9.5454,7.4771,0;0,-1,0;0,3.0104,0;-1.735,2.0001,0;-1.3001,.2469,0;2.604,2.9976,0;18.216,10.9516,0;6.5018,3.2361,0;14.7489,9.9618,0;9.1072,5.7284,0;11.2819,8.972,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;2.9641,.9965,0;3.4626,.495,0;3.9641,.9936,0;19.6978,10.8802,0;20.1952,10.0127,0;20.3803,10.6952,0;19.5761,8.9475,0;18.5761,8.9505,0;19.0746,8.449,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;15.109,7.9607,0;16.109,7.9578,0;15.6076,7.4592,0;7.5621,7.05,0;8.0647,7.9145,0;7.3811,7.7335,0;11.642,6.9709,0;12.642,6.968,0;12.1405,6.4695,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-3.0318,1.2463,0;1.9837,1.5664,0;1.4863,2.4339,0;17.0983,10.3879,0;17.5957,9.5204,0;4.9533,3.4237,0;5.4508,2.5562,0;13.6312,9.3981,0;14.1287,8.5306,0;8.0562,5.0485,0;7.5588,5.916,0;10.6616,7.5408,0;10.1642,8.4083,0;4.5833,2.0587,0;4.0858,2.9262,0;16.7282,9.0229,0;16.2308,9.8904,0;6.6913,5.4185,0;7.1887,4.5511,0;13.2612,8.0331,0;12.7637,8.9006,0;9.2967,7.9109,0;9.7941,7.0434,0;
Duplicates	ChEBI28711
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28711.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28711.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28711.sdf