CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13075 (10839)

Formula C₄₆H₆₄O₂

MW 649.01

InChIKey RAKQPZMEYJZGPI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 113

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 8.42

logP 14.0974

PSA 34.14

MR 213.977

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.36769

PM7_Total_Energy_ev -7104.41307

PM7_Electronic_Energy_ev -95483.57155

PM7_Dipole_Debye 1.35178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -1.539

PM7_COSMO_Area_square_ang 604.37

PM7_COSMO_Volue_cubic_ang 990.05

PM7_Electron_Affinity_ev 1.539

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 7.358

PM7_Global_Hardness_ev 3.679

PM7_Global_Softness_ev 0.2718129926610492

PM7_Chemical_Potential_ev -5.218

PM7_Electronigativity_ev 5.218

PM7_Back_Donation_Energy_ev -0.91975

PM7_Electrophilicity_ev 3.7003973905952705

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-methyl-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)C

Canonical_SMILES C/C(=CCC/C(=C/CC/C(=C/CC1=C(C)C(=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/C46H64O2/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)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3

InChI_3D 1S/C46H64O2/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)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/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:27,28,30,32,33,31,29,26,25,1,2,35,37,39,40,38,36,12,42,14,44,16,46,17,45,15,43,13,41,3,4,11,34,19,21,23,24,22,20,18,9,10,5,6,7,8,47,48/E:(1,2)/rA:112nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;;;;;;;w11;d12;w13;w14;w15;w16;w17;s9;s18;s19;s19;s20;s21;s22;s23;s24;s10s11;s12;s13;s14;s15;s16;s17;s18s36;s21s35;s20s38;s23s37;s22s40;s24s39;d7;d8;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;5.2053,2.0084,0;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;4.3408,-.4979,0;6.0717,.5086,0;13.8623,14.0107,0;12.1302,14.0102,0;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;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;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;5.5717,.5085,0;6.5717,.5087,0;6.0718,.0086,0;14.1124,13.5778,0;13.6122,14.4436,0;14.2952,14.2608,0;12.3801,14.4433,0;11.8804,13.5772,0;11.6972,14.2601,0;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;16.2123,6.9444,0;16.8953,6.7615,0;4.5895,1.0752,0;4.0893,1.9411,0;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 DB13075

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13075.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13075.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13075.sdf

Formula	C₄₆H₆₄O₂
MW	649.01
InChIKey	RAKQPZMEYJZGPI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	113
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	8.42
logP	14.0974
PSA	34.14
MR	213.977
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.36769
PM7_Total_Energy_ev	-7104.41307
PM7_Electronic_Energy_ev	-95483.57155
PM7_Dipole_Debye	1.35178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-1.539
PM7_COSMO_Area_square_ang	604.37
PM7_COSMO_Volue_cubic_ang	990.05
PM7_Electron_Affinity_ev	1.539
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	7.358
PM7_Global_Hardness_ev	3.679
PM7_Global_Softness_ev	0.2718129926610492
PM7_Chemical_Potential_ev	-5.218
PM7_Electronigativity_ev	5.218
PM7_Back_Donation_Energy_ev	-0.91975
PM7_Electrophilicity_ev	3.7003973905952705
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-methyl-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)C
Canonical_SMILES	C/C(=CCC/C(=C/CC/C(=C/CC1=C(C)C(=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/C46H64O2/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)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3
InChI_3D	1S/C46H64O2/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)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/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:27,28,30,32,33,31,29,26,25,1,2,35,37,39,40,38,36,12,42,14,44,16,46,17,45,15,43,13,41,3,4,11,34,19,21,23,24,22,20,18,9,10,5,6,7,8,47,48/E:(1,2)/rA:112nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;;;;;;;w11;d12;w13;w14;w15;w16;w17;s9;s18;s19;s19;s20;s21;s22;s23;s24;s10s11;s12;s13;s14;s15;s16;s17;s18s36;s21s35;s20s38;s23s37;s22s40;s24s39;d7;d8;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;5.2053,2.0084,0;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;4.3408,-.4979,0;6.0717,.5086,0;13.8623,14.0107,0;12.1302,14.0102,0;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;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;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;5.5717,.5085,0;6.5717,.5087,0;6.0718,.0086,0;14.1124,13.5778,0;13.6122,14.4436,0;14.2952,14.2608,0;12.3801,14.4433,0;11.8804,13.5772,0;11.6972,14.2601,0;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;16.2123,6.9444,0;16.8953,6.7615,0;4.5895,1.0752,0;4.0893,1.9411,0;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	DB13075
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13075.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13075.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13075.sdf