CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14936 (12127)

Formula C₄₁H₅₆O₂

MW 580.89

InChIKey PFRQBZFETXBLTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 100

Rotat_Bonds 17

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 7.45

logP 12.3709

PSA 34.14

MR 190.416

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.28014

PM7_Total_Energy_ev -6382.13792

PM7_Electronic_Energy_ev -81209.48668

PM7_Dipole_Debye 0.58428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -1.498

PM7_COSMO_Area_square_ang 532.95

PM7_COSMO_Volue_cubic_ang 859.74

PM7_Electron_Affinity_ev 1.498

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 7.359

PM7_Global_Hardness_ev 3.6795

PM7_Global_Softness_ev 0.2717760565294198

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -0.919875

PM7_Electrophilicity_ev 3.642683278978122

OPENEYE_Name 2-[(2~{E},6~{E},10~{E},14~{E},18~{E})-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-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)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(/CCC=C(C)C)C)C

InChI 1/C41H56O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28H,11-15,17,19,21,23,25,29H2,1-8H3

InChI_3D 1S/C41H56O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+

AuxInfo 1/0/N:25,26,28,30,29,27,24,23,1,2,32,34,36,35,33,12,38,14,40,16,41,15,39,13,37,3,4,11,31,18,20,22,21,19,17,9,10,5,6,7,8,42,43/E:(1,2)/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;;;;;;w11;d12;w13;w14;w15;w16;s9;s17;s18;s18;s19;s20;s21;s22;s10s11;s12;s13;s14;s15;s16;s17s33;s20s32;s19s35;s22s34;s21s36;d7;d8;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;/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;19.9251,11.5123,0;8.6691,3.0093,0;17.3277,9.0116,0;11.2665,5.51,0;14.7303,6.5109,0;6.0714,1.5086,0;19.9249,12.5123,0;8.6688,4.0093,0;17.3275,10.0116,0;12.1327,5.0102,0;14.7301,7.5109,0;4.3408,-.4979,0;6.0717,.5086,0;20.7908,13.0126,0;19.0587,13.0121,0;7.8027,4.5091,0;16.4613,10.5114,0;12.1329,4.0102,0;13.8639,8.0107,0;4.3394,1.5081,0;19.0593,11.0121,0;7.8032,2.5091,0;16.4619,8.5114,0;10.4006,5.0098,0;13.8645,6.0107,0;6.9373,2.0088,0;18.1934,10.5119,0;9.5347,4.5095,0;15.596,8.0112,0;12.9986,5.5105,0;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;20.3582,11.2625,0;9.1022,2.7594,0;17.7608,8.7618,0;11.2664,6.01,0;15.1634,6.2611,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;5.5717,.5085,0;6.5717,.5087,0;6.0718,.0086,0;21.0409,12.5796,0;20.5407,13.4455,0;21.2237,13.2627,0;19.3086,13.4452,0;18.8088,12.579,0;18.6256,13.262,0;7.5528,4.076,0;8.0526,4.9421,0;7.3696,4.759,0;16.2114,10.0783,0;16.7112,10.9445,0;16.0282,10.7613,0;11.6329,4.0101,0;12.6329,4.0104,0;12.1331,3.5102,0;13.614,7.5776,0;14.1138,8.4438,0;13.4308,8.2606,0;4.5895,1.0752,0;4.0893,1.9411,0;19.3094,10.5792,0;18.8091,11.445,0;7.5531,2.942,0;8.0533,2.0761,0;16.712,8.0785,0;16.2117,8.9443,0;10.6507,4.5768,0;10.1505,5.4427,0;13.6143,6.4436,0;14.1146,5.5778,0;7.1874,1.5759,0;6.6872,2.4418,0;17.9433,10.9448,0;18.4435,10.0789,0;9.2846,4.9425,0;9.7848,4.0766,0;15.3458,8.4441,0;15.8461,7.5782,0;13.2487,5.0775,0;12.7484,5.9434,0;

Duplicates DB14936

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14936.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14936.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14936.sdf

Formula	C₄₁H₅₆O₂
MW	580.89
InChIKey	PFRQBZFETXBLTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	100
Rotat_Bonds	17
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	7.45
logP	12.3709
PSA	34.14
MR	190.416
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.28014
PM7_Total_Energy_ev	-6382.13792
PM7_Electronic_Energy_ev	-81209.48668
PM7_Dipole_Debye	0.58428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-1.498
PM7_COSMO_Area_square_ang	532.95
PM7_COSMO_Volue_cubic_ang	859.74
PM7_Electron_Affinity_ev	1.498
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	7.359
PM7_Global_Hardness_ev	3.6795
PM7_Global_Softness_ev	0.2717760565294198
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-0.919875
PM7_Electrophilicity_ev	3.642683278978122
OPENEYE_Name	2-[(2~{E},6~{E},10~{E},14~{E},18~{E})-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-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)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(/CCC=C(C)C)C)C
InChI	1/C41H56O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28H,11-15,17,19,21,23,25,29H2,1-8H3
InChI_3D	1S/C41H56O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+
AuxInfo	1/0/N:25,26,28,30,29,27,24,23,1,2,32,34,36,35,33,12,38,14,40,16,41,15,39,13,37,3,4,11,31,18,20,22,21,19,17,9,10,5,6,7,8,42,43/E:(1,2)/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;;;;;;w11;d12;w13;w14;w15;w16;s9;s17;s18;s18;s19;s20;s21;s22;s10s11;s12;s13;s14;s15;s16;s17s33;s20s32;s19s35;s22s34;s21s36;d7;d8;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;/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;19.9251,11.5123,0;8.6691,3.0093,0;17.3277,9.0116,0;11.2665,5.51,0;14.7303,6.5109,0;6.0714,1.5086,0;19.9249,12.5123,0;8.6688,4.0093,0;17.3275,10.0116,0;12.1327,5.0102,0;14.7301,7.5109,0;4.3408,-.4979,0;6.0717,.5086,0;20.7908,13.0126,0;19.0587,13.0121,0;7.8027,4.5091,0;16.4613,10.5114,0;12.1329,4.0102,0;13.8639,8.0107,0;4.3394,1.5081,0;19.0593,11.0121,0;7.8032,2.5091,0;16.4619,8.5114,0;10.4006,5.0098,0;13.8645,6.0107,0;6.9373,2.0088,0;18.1934,10.5119,0;9.5347,4.5095,0;15.596,8.0112,0;12.9986,5.5105,0;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;20.3582,11.2625,0;9.1022,2.7594,0;17.7608,8.7618,0;11.2664,6.01,0;15.1634,6.2611,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;5.5717,.5085,0;6.5717,.5087,0;6.0718,.0086,0;21.0409,12.5796,0;20.5407,13.4455,0;21.2237,13.2627,0;19.3086,13.4452,0;18.8088,12.579,0;18.6256,13.262,0;7.5528,4.076,0;8.0526,4.9421,0;7.3696,4.759,0;16.2114,10.0783,0;16.7112,10.9445,0;16.0282,10.7613,0;11.6329,4.0101,0;12.6329,4.0104,0;12.1331,3.5102,0;13.614,7.5776,0;14.1138,8.4438,0;13.4308,8.2606,0;4.5895,1.0752,0;4.0893,1.9411,0;19.3094,10.5792,0;18.8091,11.445,0;7.5531,2.942,0;8.0533,2.0761,0;16.712,8.0785,0;16.2117,8.9443,0;10.6507,4.5768,0;10.1505,5.4427,0;13.6143,6.4436,0;14.1146,5.5778,0;7.1874,1.5759,0;6.6872,2.4418,0;17.9433,10.9448,0;18.4435,10.0789,0;9.2846,4.9425,0;9.7848,4.0766,0;15.3458,8.4441,0;15.8461,7.5782,0;13.2487,5.0775,0;12.7484,5.9434,0;
Duplicates	DB14936
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14936.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14936.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14936.sdf