CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12148 (9891)

Formula C₃₁H₄₀O₂

MW 444.66

InChIKey DKHGMERMDICWDU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 11

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 1

XLogP3 0

XLogP 5.51

logP 8.9179

PSA 34.14

MR 143.294

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.0893

PM7_Total_Energy_ev -4937.78919

PM7_Electronic_Energy_ev -51507.85121

PM7_Dipole_Debye 1.66846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -1.494

PM7_COSMO_Area_square_ang 449.55

PM7_COSMO_Volue_cubic_ang 640.05

PM7_Electron_Affinity_ev 1.494

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 7.411

PM7_Global_Hardness_ev 3.7055

PM7_Global_Softness_ev 0.26986911347996223

PM7_Chemical_Potential_ev -5.1995

PM7_Electronigativity_ev 5.1995

PM7_Back_Donation_Energy_ev -0.926375

PM7_Electrophilicity_ev 3.6479287882876803

OPENEYE_Name 2-methyl-3-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]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)C)C

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

InChI 1/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3

InChI_3D 1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+

AuxInfo 1/0/N:21,22,24,23,20,19,1,2,26,28,27,12,30,14,31,13,29,3,4,11,25,16,18,17,15,9,10,5,6,7,8,32,33/E:(1,2)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;;;;w11;d12;w13;w14;s9;s15;s16;s16;s17;s18;s10s11;s12;s13;s14;s15s27;s18s26;s17s28;d7;d8;s1;s2;s3;s4;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/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;12.1335,2.0102,0;8.6691,3.0093,0;11.2665,5.51,0;6.0714,1.5086,0;12.9996,1.5105,0;8.6688,4.0093,0;12.1327,5.0102,0;4.3408,-.4979,0;6.0717,.5086,0;12.9999,.5105,0;13.8655,2.0107,0;7.8027,4.5091,0;12.9986,5.5105,0;4.3394,1.5081,0;12.1332,3.0102,0;7.8032,2.5091,0;10.4006,5.0098,0;6.9373,2.0088,0;12.1329,4.0102,0;9.5347,4.5095,0;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;11.7005,1.7601,0;9.1022,2.7594,0;11.2664,6.01,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;5.5717,.5085,0;6.5717,.5087,0;6.0718,.0086,0;12.4999,.5103,0;13.4999,.5106,0;13,.0105,0;14.1157,1.5778,0;13.6154,2.4436,0;14.2985,2.2608,0;7.5528,4.076,0;8.0526,4.9421,0;7.3696,4.759,0;12.7484,5.9434,0;13.2487,5.0775,0;13.4315,5.7606,0;4.5895,1.0752,0;4.0893,1.9411,0;11.6332,3.0101,0;12.6332,3.0104,0;7.5531,2.942,0;8.0533,2.0761,0;10.6507,4.5768,0;10.1505,5.4427,0;7.1874,1.5759,0;6.6872,2.4418,0;12.6329,4.0104,0;11.6329,4.0101,0;9.2846,4.9425,0;9.7848,4.0766,0;

Duplicates DB12148

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12148.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12148.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12148.sdf

Formula	C₃₁H₄₀O₂
MW	444.66
InChIKey	DKHGMERMDICWDU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	11
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	1
XLogP3	0
XLogP	5.51
logP	8.9179
PSA	34.14
MR	143.294
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.0893
PM7_Total_Energy_ev	-4937.78919
PM7_Electronic_Energy_ev	-51507.85121
PM7_Dipole_Debye	1.66846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-1.494
PM7_COSMO_Area_square_ang	449.55
PM7_COSMO_Volue_cubic_ang	640.05
PM7_Electron_Affinity_ev	1.494
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	7.411
PM7_Global_Hardness_ev	3.7055
PM7_Global_Softness_ev	0.26986911347996223
PM7_Chemical_Potential_ev	-5.1995
PM7_Electronigativity_ev	5.1995
PM7_Back_Donation_Energy_ev	-0.926375
PM7_Electrophilicity_ev	3.6479287882876803
OPENEYE_Name	2-methyl-3-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]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)C)C
Canonical_SMILES	C/C(=CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C)/CC/C=C(/CCC=C(C)C)C
InChI	1/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3
InChI_3D	1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+
AuxInfo	1/0/N:21,22,24,23,20,19,1,2,26,28,27,12,30,14,31,13,29,3,4,11,25,16,18,17,15,9,10,5,6,7,8,32,33/E:(1,2)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;;;;w11;d12;w13;w14;s9;s15;s16;s16;s17;s18;s10s11;s12;s13;s14;s15s27;s18s26;s17s28;d7;d8;s1;s2;s3;s4;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/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;12.1335,2.0102,0;8.6691,3.0093,0;11.2665,5.51,0;6.0714,1.5086,0;12.9996,1.5105,0;8.6688,4.0093,0;12.1327,5.0102,0;4.3408,-.4979,0;6.0717,.5086,0;12.9999,.5105,0;13.8655,2.0107,0;7.8027,4.5091,0;12.9986,5.5105,0;4.3394,1.5081,0;12.1332,3.0102,0;7.8032,2.5091,0;10.4006,5.0098,0;6.9373,2.0088,0;12.1329,4.0102,0;9.5347,4.5095,0;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;11.7005,1.7601,0;9.1022,2.7594,0;11.2664,6.01,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;5.5717,.5085,0;6.5717,.5087,0;6.0718,.0086,0;12.4999,.5103,0;13.4999,.5106,0;13,.0105,0;14.1157,1.5778,0;13.6154,2.4436,0;14.2985,2.2608,0;7.5528,4.076,0;8.0526,4.9421,0;7.3696,4.759,0;12.7484,5.9434,0;13.2487,5.0775,0;13.4315,5.7606,0;4.5895,1.0752,0;4.0893,1.9411,0;11.6332,3.0101,0;12.6332,3.0104,0;7.5531,2.942,0;8.0533,2.0761,0;10.6507,4.5768,0;10.1505,5.4427,0;7.1874,1.5759,0;6.6872,2.4418,0;12.6329,4.0104,0;11.6329,4.0101,0;9.2846,4.9425,0;9.7848,4.0766,0;
Duplicates	DB12148
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12148.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12148.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12148.sdf