CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189162 (103414)

Formula C₄₆H₆₄O₂S

MW 681.07

InChIKey CCEUXAUPUPCAQR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 49

Number_Rings 2

Number_Bonds 114

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 8.99

logP 14.398

PSA 59.44

MR 221.568

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.64789

PM7_Total_Energy_ev -7280.94876

PM7_Electronic_Energy_ev -99241.32573

PM7_Dipole_Debye 1.83653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -1.756

PM7_COSMO_Area_square_ang 616.12

PM7_COSMO_Volue_cubic_ang 1006.71

PM7_Electron_Affinity_ev 1.756

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 6.736

PM7_Global_Hardness_ev 3.368

PM7_Global_Softness_ev 0.29691211401425177

PM7_Chemical_Potential_ev -5.124

PM7_Electronigativity_ev 5.124

PM7_Back_Donation_Energy_ev -0.842

PM7_Electrophilicity_ev 3.897769596199525

OPENEYE_Name 2-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-3-methylsulfanyl-naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)SC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

Canonical_SMILES CSC1=C(C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)C)C(=O)c2c(C1=O)cccc2

InChI 1/C46H64O2S/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-43-44(47)41-30-10-11-31-42(41)45(48)46(43)49-9/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3

InChI_3D 1S/C46H64O2S/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-43-44(47)41-30-10-11-31-42(41)45(48)46(43)49-9/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+

AuxInfo 1/0/N:26,27,29,31,32,30,28,25,33,1,2,35,37,39,40,38,36,12,42,14,44,16,46,17,45,15,43,13,41,3,4,11,34,19,21,23,24,22,20,18,5,6,9,7,8,10,47,48,49/E:(1,2)/rA:113nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;;;;;;;w11;d12;w13;w14;w15;w16;w17;s18;s19;s19;s20;s21;s22;s23;s24;;s9s11;s12;s13;s14;s15;s16;s17;s18s36;s21s35;s20s38;s23s37;s22s40;s24s39;d7;d8;s10s33;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.2067,-.998,0;23.392,-11.5001,0;7.8045,-3.4983,0;19.9281,-10.4997,0;10.4023,-5.9986,0;16.4641,-9.4993,0;13.0001,-8.4989,0;5.2066,-1.998,0;24.2581,-11.0002,0;7.8044,-4.4983,0;20.7941,-9.9998,0;10.4022,-6.9986,0;17.3302,-8.9994,0;13.8662,-7.999,0;4.3405,-2.4979,0;24.2582,-10.0002,0;25.1241,-11.5003,0;6.9383,-4.9982,0;20.7943,-8.9998,0;9.5361,-7.4985,0;17.3303,-7.9994,0;13.8663,-6.999,0;5.855,1.3835,0;4.3408,-.4979,0;22.5261,-11,0;6.9385,-2.9982,0;19.0621,-9.9996,0;9.5363,-5.4985,0;15.5981,-8.9992,0;12.1341,-7.9988,0;6.0726,-2.4981,0;21.6601,-10.4999,0;8.6704,-4.9984,0;18.1961,-9.4995,0;11.2682,-7.4987,0;14.7321,-8.4991,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.9888,1.8833,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.6398,-.7481,0;23.392,-12.0001,0;8.2376,-3.2484,0;19.928,-10.9997,0;10.8353,-5.7487,0;16.464,-9.9993,0;13,-8.9989,0;4.0906,-2.0649,0;4.5905,-2.9309,0;3.9075,-2.7478,0;23.7582,-10.0002,0;24.7582,-10.0003,0;24.2583,-9.5002,0;25.3741,-11.0673,0;24.874,-11.9333,0;25.5571,-11.7504,0;6.6884,-4.5652,0;7.1883,-5.4312,0;6.5053,-5.2482,0;20.2943,-8.9998,0;21.2943,-8.9999,0;20.7943,-8.4998,0;9.2862,-7.0655,0;9.786,-7.9316,0;9.1031,-7.7485,0;16.8303,-7.9994,0;17.8303,-7.9995,0;17.3303,-7.4994,0;14.3663,-6.9991,0;13.3663,-6.999,0;13.8663,-6.499,0;5.6051,.9505,0;6.1049,1.8166,0;6.288,1.1337,0;4.5908,-.0649,0;4.0907,-.9309,0;22.276,-11.433,0;22.7761,-10.567,0;7.1886,-2.5652,0;6.6885,-3.4312,0;19.3121,-9.5666,0;18.812,-10.4326,0;9.7864,-5.0655,0;9.2863,-5.9315,0;15.3481,-9.4322,0;15.8482,-8.5662,0;12.3842,-7.5658,0;11.8841,-8.4318,0;5.8225,-2.9311,0;6.3226,-2.0651,0;21.9102,-10.0669,0;21.4101,-10.9329,0;8.4203,-5.4314,0;8.9204,-4.5654,0;18.4462,-9.0665,0;17.9461,-9.9325,0;11.0181,-7.9317,0;11.5182,-7.0657,0;14.9822,-8.0661,0;14.4821,-8.9321,0;

Duplicates ChEBI189162

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189162.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189162.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189162.sdf

Formula	C₄₆H₆₄O₂S
MW	681.07
InChIKey	CCEUXAUPUPCAQR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	49
Number_Rings	2
Number_Bonds	114
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	8.99
logP	14.398
PSA	59.44
MR	221.568
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.64789
PM7_Total_Energy_ev	-7280.94876
PM7_Electronic_Energy_ev	-99241.32573
PM7_Dipole_Debye	1.83653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-1.756
PM7_COSMO_Area_square_ang	616.12
PM7_COSMO_Volue_cubic_ang	1006.71
PM7_Electron_Affinity_ev	1.756
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	6.736
PM7_Global_Hardness_ev	3.368
PM7_Global_Softness_ev	0.29691211401425177
PM7_Chemical_Potential_ev	-5.124
PM7_Electronigativity_ev	5.124
PM7_Back_Donation_Energy_ev	-0.842
PM7_Electrophilicity_ev	3.897769596199525
OPENEYE_Name	2-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-3-methylsulfanyl-naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)SC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	CSC1=C(C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)C)C(=O)c2c(C1=O)cccc2
InChI	1/C46H64O2S/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-43-44(47)41-30-10-11-31-42(41)45(48)46(43)49-9/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3
InChI_3D	1S/C46H64O2S/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-43-44(47)41-30-10-11-31-42(41)45(48)46(43)49-9/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+
AuxInfo	1/0/N:26,27,29,31,32,30,28,25,33,1,2,35,37,39,40,38,36,12,42,14,44,16,46,17,45,15,43,13,41,3,4,11,34,19,21,23,24,22,20,18,5,6,9,7,8,10,47,48,49/E:(1,2)/rA:113nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;;;;;;;w11;d12;w13;w14;w15;w16;w17;s18;s19;s19;s20;s21;s22;s23;s24;;s9s11;s12;s13;s14;s15;s16;s17;s18s36;s21s35;s20s38;s23s37;s22s40;s24s39;d7;d8;s10s33;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.2067,-.998,0;23.392,-11.5001,0;7.8045,-3.4983,0;19.9281,-10.4997,0;10.4023,-5.9986,0;16.4641,-9.4993,0;13.0001,-8.4989,0;5.2066,-1.998,0;24.2581,-11.0002,0;7.8044,-4.4983,0;20.7941,-9.9998,0;10.4022,-6.9986,0;17.3302,-8.9994,0;13.8662,-7.999,0;4.3405,-2.4979,0;24.2582,-10.0002,0;25.1241,-11.5003,0;6.9383,-4.9982,0;20.7943,-8.9998,0;9.5361,-7.4985,0;17.3303,-7.9994,0;13.8663,-6.999,0;5.855,1.3835,0;4.3408,-.4979,0;22.5261,-11,0;6.9385,-2.9982,0;19.0621,-9.9996,0;9.5363,-5.4985,0;15.5981,-8.9992,0;12.1341,-7.9988,0;6.0726,-2.4981,0;21.6601,-10.4999,0;8.6704,-4.9984,0;18.1961,-9.4995,0;11.2682,-7.4987,0;14.7321,-8.4991,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.9888,1.8833,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.6398,-.7481,0;23.392,-12.0001,0;8.2376,-3.2484,0;19.928,-10.9997,0;10.8353,-5.7487,0;16.464,-9.9993,0;13,-8.9989,0;4.0906,-2.0649,0;4.5905,-2.9309,0;3.9075,-2.7478,0;23.7582,-10.0002,0;24.7582,-10.0003,0;24.2583,-9.5002,0;25.3741,-11.0673,0;24.874,-11.9333,0;25.5571,-11.7504,0;6.6884,-4.5652,0;7.1883,-5.4312,0;6.5053,-5.2482,0;20.2943,-8.9998,0;21.2943,-8.9999,0;20.7943,-8.4998,0;9.2862,-7.0655,0;9.786,-7.9316,0;9.1031,-7.7485,0;16.8303,-7.9994,0;17.8303,-7.9995,0;17.3303,-7.4994,0;14.3663,-6.9991,0;13.3663,-6.999,0;13.8663,-6.499,0;5.6051,.9505,0;6.1049,1.8166,0;6.288,1.1337,0;4.5908,-.0649,0;4.0907,-.9309,0;22.276,-11.433,0;22.7761,-10.567,0;7.1886,-2.5652,0;6.6885,-3.4312,0;19.3121,-9.5666,0;18.812,-10.4326,0;9.7864,-5.0655,0;9.2863,-5.9315,0;15.3481,-9.4322,0;15.8482,-8.5662,0;12.3842,-7.5658,0;11.8841,-8.4318,0;5.8225,-2.9311,0;6.3226,-2.0651,0;21.9102,-10.0669,0;21.4101,-10.9329,0;8.4203,-5.4314,0;8.9204,-4.5654,0;18.4462,-9.0665,0;17.9461,-9.9325,0;11.0181,-7.9317,0;11.5182,-7.0657,0;14.9822,-8.0661,0;14.4821,-8.9321,0;
Duplicates	ChEBI189162
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189162.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189162.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189162.sdf