CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183163 (98017)

Formula C₄₅H₆₂O₂

MW 634.98

InChIKey GJIGVPBRJFOUGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 110

Rotat_Bonds 20

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 8.36

logP 13.7073

PSA 34.14

MR 209.17

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.98129

PM7_Total_Energy_ev -6954.34508

PM7_Electronic_Energy_ev -91928.52035

PM7_Dipole_Debye 0.50755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -1.67

PM7_COSMO_Area_square_ang 593.58

PM7_COSMO_Volue_cubic_ang 965.68

PM7_Electron_Affinity_ev 1.67

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 7.204

PM7_Global_Hardness_ev 3.602

PM7_Global_Softness_ev 0.277623542476402

PM7_Chemical_Potential_ev -5.272

PM7_Electronigativity_ev 5.272

PM7_Back_Donation_Energy_ev -0.9005

PM7_Electrophilicity_ev 3.858132148806219

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]naphthalene-1,4-dione

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

Canonical_SMILES C/C(=CCC/C(=C/CC/C(=C/CC1=CC(=O)c2c(C1=O)cccc2)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C

InChI 1/C45H62O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33H,11-16,18,20,22,24,26,28,32H2,1-8H3

InChI_3D 1S/C45H62O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33H,11-16,18,20,22,24,26,28,32H2,1-8H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-31+

AuxInfo 1/0/N:26,27,29,31,32,30,28,25,1,2,34,36,38,39,37,35,12,41,14,43,16,45,17,44,15,42,13,40,3,4,11,33,7,19,21,23,24,22,20,18,10,5,6,8,9,46,47/E:(1,2)/rA:109nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;;;;;;;w11;d12;w13;w14;w15;w16;w17;s18;s19;s19;s20;s21;s22;s23;s24;s10s11;s12;s13;s14;s15;s16;s17;s18s35;s21s34;s20s37;s23s36;s22s39;s24s38;d8;d9;s1;s2;s3;s4;s7;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;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;5.2053,2.0084,0;12.9967,12.5105,0;8.6691,3.0093,0;10.3993,10.0098,0;12.1329,4.0102,0;12.998,7.5105,0;15.5968,5.0112,0;6.0714,1.5086,0;12.9964,13.5105,0;9.5353,2.5095,0;10.399,11.0098,0;12.9991,3.5105,0;12.9978,8.5105,0;15.5965,6.0112,0;6.0717,.5086,0;12.1302,14.0102,0;13.8623,14.0107,0;9.5355,1.5095,0;9.5328,11.5095,0;12.9994,2.5105,0;13.8636,9.0107,0;16.4624,6.5114,0;4.3394,1.5081,0;12.1308,12.0102,0;7.8032,2.5091,0;11.2654,9.51,0;11.2671,3.51,0;13.8642,7.0107,0;14.7309,4.5109,0;6.9373,2.0088,0;11.2649,11.51,0;10.4012,3.0098,0;12.1316,9.0102,0;13.865,4.0107,0;14.7303,6.5109,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;5.2051,2.5084,0;13.4298,12.2606,0;8.669,3.5093,0;9.9663,9.7596,0;12.1328,4.5102,0;12.5651,7.2604,0;16.0299,4.7613,0;5.5717,.5085,0;6.5717,.5087,0;6.0718,.0086,0;11.8804,13.5772,0;12.3801,14.4433,0;11.6972,14.2601,0;13.6122,14.4436,0;14.1124,13.5778,0;14.2952,14.2608,0;9.0355,1.5094,0;10.0355,1.5097,0;9.5357,1.0095,0;9.283,11.0765,0;9.7827,11.9426,0;9.0998,11.7594,0;12.4994,2.5103,0;13.4994,2.5106,0;12.9995,2.0105,0;14.1138,8.5778,0;13.6135,9.4436,0;14.2966,9.2608,0;16.7125,6.0785,0;16.2123,6.9443,0;16.8953,6.7615,0;4.0893,1.9411,0;4.5895,1.0752,0;12.3809,11.5773,0;11.8807,12.4432,0;7.5531,2.942,0;8.0533,2.0761,0;11.0156,9.0769,0;11.5153,9.9431,0;11.0169,3.9429,0;11.5172,3.0771,0;13.6143,6.5776,0;14.1141,7.4438,0;14.4808,4.9439,0;14.981,4.078,0;7.1874,1.5759,0;6.6872,2.4418,0;11.0148,11.9429,0;11.515,11.0771,0;10.6513,2.5768,0;10.151,3.4427,0;12.3815,9.4433,0;11.8817,8.5772,0;14.1151,3.5778,0;13.6149,4.4436,0;14.9802,6.944,0;14.4805,6.0779,0;

Duplicates ChEBI183163

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183163.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183163.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183163.sdf

Formula	C₄₅H₆₂O₂
MW	634.98
InChIKey	GJIGVPBRJFOUGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	110
Rotat_Bonds	20
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	8.36
logP	13.7073
PSA	34.14
MR	209.17
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.98129
PM7_Total_Energy_ev	-6954.34508
PM7_Electronic_Energy_ev	-91928.52035
PM7_Dipole_Debye	0.50755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-1.67
PM7_COSMO_Area_square_ang	593.58
PM7_COSMO_Volue_cubic_ang	965.68
PM7_Electron_Affinity_ev	1.67
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	7.204
PM7_Global_Hardness_ev	3.602
PM7_Global_Softness_ev	0.277623542476402
PM7_Chemical_Potential_ev	-5.272
PM7_Electronigativity_ev	5.272
PM7_Back_Donation_Energy_ev	-0.9005
PM7_Electrophilicity_ev	3.858132148806219
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]naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	C/C(=CCC/C(=C/CC/C(=C/CC1=CC(=O)c2c(C1=O)cccc2)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C
InChI	1/C45H62O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33H,11-16,18,20,22,24,26,28,32H2,1-8H3
InChI_3D	1S/C45H62O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33H,11-16,18,20,22,24,26,28,32H2,1-8H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-31+
AuxInfo	1/0/N:26,27,29,31,32,30,28,25,1,2,34,36,38,39,37,35,12,41,14,43,16,45,17,44,15,42,13,40,3,4,11,33,7,19,21,23,24,22,20,18,10,5,6,8,9,46,47/E:(1,2)/rA:109nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;;;;;;;w11;d12;w13;w14;w15;w16;w17;s18;s19;s19;s20;s21;s22;s23;s24;s10s11;s12;s13;s14;s15;s16;s17;s18s35;s21s34;s20s37;s23s36;s22s39;s24s38;d8;d9;s1;s2;s3;s4;s7;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;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;5.2053,2.0084,0;12.9967,12.5105,0;8.6691,3.0093,0;10.3993,10.0098,0;12.1329,4.0102,0;12.998,7.5105,0;15.5968,5.0112,0;6.0714,1.5086,0;12.9964,13.5105,0;9.5353,2.5095,0;10.399,11.0098,0;12.9991,3.5105,0;12.9978,8.5105,0;15.5965,6.0112,0;6.0717,.5086,0;12.1302,14.0102,0;13.8623,14.0107,0;9.5355,1.5095,0;9.5328,11.5095,0;12.9994,2.5105,0;13.8636,9.0107,0;16.4624,6.5114,0;4.3394,1.5081,0;12.1308,12.0102,0;7.8032,2.5091,0;11.2654,9.51,0;11.2671,3.51,0;13.8642,7.0107,0;14.7309,4.5109,0;6.9373,2.0088,0;11.2649,11.51,0;10.4012,3.0098,0;12.1316,9.0102,0;13.865,4.0107,0;14.7303,6.5109,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;5.2051,2.5084,0;13.4298,12.2606,0;8.669,3.5093,0;9.9663,9.7596,0;12.1328,4.5102,0;12.5651,7.2604,0;16.0299,4.7613,0;5.5717,.5085,0;6.5717,.5087,0;6.0718,.0086,0;11.8804,13.5772,0;12.3801,14.4433,0;11.6972,14.2601,0;13.6122,14.4436,0;14.1124,13.5778,0;14.2952,14.2608,0;9.0355,1.5094,0;10.0355,1.5097,0;9.5357,1.0095,0;9.283,11.0765,0;9.7827,11.9426,0;9.0998,11.7594,0;12.4994,2.5103,0;13.4994,2.5106,0;12.9995,2.0105,0;14.1138,8.5778,0;13.6135,9.4436,0;14.2966,9.2608,0;16.7125,6.0785,0;16.2123,6.9443,0;16.8953,6.7615,0;4.0893,1.9411,0;4.5895,1.0752,0;12.3809,11.5773,0;11.8807,12.4432,0;7.5531,2.942,0;8.0533,2.0761,0;11.0156,9.0769,0;11.5153,9.9431,0;11.0169,3.9429,0;11.5172,3.0771,0;13.6143,6.5776,0;14.1141,7.4438,0;14.4808,4.9439,0;14.981,4.078,0;7.1874,1.5759,0;6.6872,2.4418,0;11.0148,11.9429,0;11.515,11.0771,0;10.6513,2.5768,0;10.151,3.4427,0;12.3815,9.4433,0;11.8817,8.5772,0;14.1151,3.5778,0;13.6149,4.4436,0;14.9802,6.944,0;14.4805,6.0779,0;
Duplicates	ChEBI183163
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183163.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183163.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183163.sdf