CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48455 (13991)

Formula C₅₀H₇₀O₂

MW 703.1

InChIKey GDUBPWSFXUAETN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 52

Number_Rings 2

Number_Bonds 123

Rotat_Bonds 23

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 9.33

logP 15.4338

PSA 34.14

MR 232.731

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.38266

PM7_Total_Energy_ev -7676.50849

PM7_Electronic_Energy_ev -106800.90315

PM7_Dipole_Debye 3.27153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -1.542

PM7_COSMO_Area_square_ang 649.06

PM7_COSMO_Volue_cubic_ang 1073.84

PM7_Electron_Affinity_ev 1.542

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -5.248

PM7_Electronigativity_ev 5.248

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 3.7157992444684296

OPENEYE_Name 2-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]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)CCC=C(C)C

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

InChI 1/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3

InChI_3D 1S/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+

AuxInfo 1/0/N:28,29,31,33,35,34,32,30,27,1,2,37,39,41,43,42,40,38,12,45,14,47,16,49,18,50,17,48,15,46,13,44,3,4,11,36,7,20,22,24,26,25,23,21,19,10,5,6,8,9,51,52/E:(1,2)/rA:122nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;;;;;;;;w11;d12;w13;w14;w15;w16;w17;w18;s19;s20;s20;s21;s22;s23;s24;s25;s26;s10s11;s12;s13;s14;s15;s16;s17;s18;s19s38;s22s37;s21s40;s24s39;s23s42;s26s41;s25s43;d8;d9;s1;s2;s3;s4;s7;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;/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;25.12,16.5137,0;8.6691,3.0093,0;22.5226,14.013,0;11.2665,5.51,0;19.9252,11.5123,0;13.8639,8.0107,0;17.3277,9.0116,0;6.0714,1.5086,0;25.1197,17.5137,0;8.6688,4.0093,0;22.5223,15.013,0;11.2662,6.51,0;19.9249,12.5123,0;14.7301,7.5109,0;17.3275,10.0116,0;6.0717,.5086,0;25.9856,18.014,0;24.2535,18.0135,0;7.8027,4.5091,0;21.6561,15.5128,0;10.4001,7.0098,0;19.0587,13.0121,0;14.7303,6.5109,0;16.4613,10.5114,0;4.3394,1.5081,0;24.2541,16.0135,0;7.8032,2.5091,0;21.6567,13.5128,0;10.4006,5.0098,0;19.0593,11.0121,0;12.998,7.5105,0;16.4619,8.5114,0;6.9373,2.0088,0;23.3882,15.5133,0;9.5347,4.5095,0;20.7908,13.0126,0;12.1321,7.0102,0;18.1934,10.5119,0;15.596,8.0112,0;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;25.553,16.2638,0;9.1022,2.7594,0;22.9556,13.7631,0;11.6996,5.2601,0;20.3582,11.2624,0;13.8638,8.5107,0;17.7608,8.7617,0;5.5717,.5085,0;6.5717,.5087,0;6.0718,.0086,0;26.2357,17.581,0;25.7355,18.4469,0;26.4185,18.2641,0;24.5034,18.4466,0;24.0036,17.5804,0;23.8204,18.2634,0;7.5528,4.076,0;8.0526,4.9421,0;7.3696,4.759,0;21.4062,15.0797,0;21.906,15.9459,0;21.223,15.7627,0;10.1502,6.5767,0;10.65,7.4428,0;9.967,7.2597,0;18.8088,12.579,0;19.3086,13.4452,0;18.6256,13.262,0;14.2303,6.5108,0;15.2303,6.5111,0;14.7305,6.0109,0;16.2114,10.0783,0;16.7112,10.9445,0;16.0282,10.7613,0;4.0893,1.9411,0;4.5895,1.0752,0;24.5042,15.5805,0;24.004,16.4464,0;8.0533,2.0761,0;7.5531,2.942,0;21.9068,13.0799,0;21.4065,13.9457,0;10.1505,5.4427,0;10.6507,4.5768,0;19.3094,10.5792,0;18.8091,11.445,0;13.2481,7.0775,0;12.7479,7.9434,0;16.2117,8.9443,0;16.712,8.0785,0;6.6872,2.4418,0;7.1874,1.5759,0;23.1381,15.9462,0;23.6383,15.0803,0;9.7848,4.0766,0;9.2846,4.9425,0;20.5407,13.4455,0;21.0409,12.5796,0;11.882,7.4432,0;12.3823,6.5773,0;17.9433,10.9448,0;18.4435,10.0789,0;15.8461,7.5782,0;15.3459,8.4441,0;

Duplicates ChEBI48455

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48455.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48455.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48455.sdf

Formula	C₅₀H₇₀O₂
MW	703.1
InChIKey	GDUBPWSFXUAETN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	52
Number_Rings	2
Number_Bonds	123
Rotat_Bonds	23
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	9.33
logP	15.4338
PSA	34.14
MR	232.731
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.38266
PM7_Total_Energy_ev	-7676.50849
PM7_Electronic_Energy_ev	-106800.90315
PM7_Dipole_Debye	3.27153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-1.542
PM7_COSMO_Area_square_ang	649.06
PM7_COSMO_Volue_cubic_ang	1073.84
PM7_Electron_Affinity_ev	1.542
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-5.248
PM7_Electronigativity_ev	5.248
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	3.7157992444684296
OPENEYE_Name	2-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]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)CCC=C(C)C
Canonical_SMILES	C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)c2c(C1=O)cccc2)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C
InChI	1/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3
InChI_3D	1S/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+
AuxInfo	1/0/N:28,29,31,33,35,34,32,30,27,1,2,37,39,41,43,42,40,38,12,45,14,47,16,49,18,50,17,48,15,46,13,44,3,4,11,36,7,20,22,24,26,25,23,21,19,10,5,6,8,9,51,52/E:(1,2)/rA:122nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;;;;;;;;w11;d12;w13;w14;w15;w16;w17;w18;s19;s20;s20;s21;s22;s23;s24;s25;s26;s10s11;s12;s13;s14;s15;s16;s17;s18;s19s38;s22s37;s21s40;s24s39;s23s42;s26s41;s25s43;d8;d9;s1;s2;s3;s4;s7;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;/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;25.12,16.5137,0;8.6691,3.0093,0;22.5226,14.013,0;11.2665,5.51,0;19.9252,11.5123,0;13.8639,8.0107,0;17.3277,9.0116,0;6.0714,1.5086,0;25.1197,17.5137,0;8.6688,4.0093,0;22.5223,15.013,0;11.2662,6.51,0;19.9249,12.5123,0;14.7301,7.5109,0;17.3275,10.0116,0;6.0717,.5086,0;25.9856,18.014,0;24.2535,18.0135,0;7.8027,4.5091,0;21.6561,15.5128,0;10.4001,7.0098,0;19.0587,13.0121,0;14.7303,6.5109,0;16.4613,10.5114,0;4.3394,1.5081,0;24.2541,16.0135,0;7.8032,2.5091,0;21.6567,13.5128,0;10.4006,5.0098,0;19.0593,11.0121,0;12.998,7.5105,0;16.4619,8.5114,0;6.9373,2.0088,0;23.3882,15.5133,0;9.5347,4.5095,0;20.7908,13.0126,0;12.1321,7.0102,0;18.1934,10.5119,0;15.596,8.0112,0;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;25.553,16.2638,0;9.1022,2.7594,0;22.9556,13.7631,0;11.6996,5.2601,0;20.3582,11.2624,0;13.8638,8.5107,0;17.7608,8.7617,0;5.5717,.5085,0;6.5717,.5087,0;6.0718,.0086,0;26.2357,17.581,0;25.7355,18.4469,0;26.4185,18.2641,0;24.5034,18.4466,0;24.0036,17.5804,0;23.8204,18.2634,0;7.5528,4.076,0;8.0526,4.9421,0;7.3696,4.759,0;21.4062,15.0797,0;21.906,15.9459,0;21.223,15.7627,0;10.1502,6.5767,0;10.65,7.4428,0;9.967,7.2597,0;18.8088,12.579,0;19.3086,13.4452,0;18.6256,13.262,0;14.2303,6.5108,0;15.2303,6.5111,0;14.7305,6.0109,0;16.2114,10.0783,0;16.7112,10.9445,0;16.0282,10.7613,0;4.0893,1.9411,0;4.5895,1.0752,0;24.5042,15.5805,0;24.004,16.4464,0;8.0533,2.0761,0;7.5531,2.942,0;21.9068,13.0799,0;21.4065,13.9457,0;10.1505,5.4427,0;10.6507,4.5768,0;19.3094,10.5792,0;18.8091,11.445,0;13.2481,7.0775,0;12.7479,7.9434,0;16.2117,8.9443,0;16.712,8.0785,0;6.6872,2.4418,0;7.1874,1.5759,0;23.1381,15.9462,0;23.6383,15.0803,0;9.7848,4.0766,0;9.2846,4.9425,0;20.5407,13.4455,0;21.0409,12.5796,0;11.882,7.4432,0;12.3823,6.5773,0;17.9433,10.9448,0;18.4435,10.0789,0;15.8461,7.5782,0;15.3459,8.4441,0;
Duplicates	ChEBI48455
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48455.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48455.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48455.sdf