CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01022 (1197)

Formula C₃₁H₄₆O₂

MW 450.7

InChIKey MBWXNTAXLNYFJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

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 9.15

logP 9.1576

PSA 34.14

MR 144.716

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.19356

PM7_Total_Energy_ev -5020.40117

PM7_Electronic_Energy_ev -55021.40577

PM7_Dipole_Debye 1.18598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -1.566

PM7_COSMO_Area_square_ang 451.26

PM7_COSMO_Volue_cubic_ang 658.25

PM7_Electron_Affinity_ev 1.566

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -5.4515

PM7_Electronigativity_ev 5.4515

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 3.8243279178998844

OPENEYE_Name 2-methyl-3-[(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione

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

Canonical_SMILES C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C

InChI 1/C31H46O2/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/h7-8,18-20,22-24H,9-17,21H2,1-6H3

InChI_3D 1S/C31H46O2/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/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

AuxInfo 1/0/N:15,16,18,17,14,13,1,2,22,23,21,25,26,28,27,24,20,3,4,11,19,29,31,30,12,9,10,5,6,7,8,32,33/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;w11;s9;s12;;;;;s10s11;s12;s20;;;s21;s22;s22;s23;s23;s15s16s25;s17s24s27;s18s26s28;d7;d8;s1;s2;s3;s4;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;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;5.8547,2.3835,0;6.7209,1.8838,0;4.3408,-.4979,0;7.5867,2.384,0;5.7241,-10.1165,0;6.7244,-11.1162,0;7.7219,-2.116,0;5.723,-6.1165,0;4.9888,1.8833,0;6.7211,.8838,0;6.7214,-.1162,0;6.7235,-8.1162,0;6.7225,-4.1162,0;6.7217,-1.1162,0;6.7238,-9.1162,0;6.7233,-7.1162,0;6.7222,-3.1162,0;6.7227,-5.1162,0;6.7241,-10.1162,0;6.7219,-2.1162,0;6.723,-6.1162,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.8546,2.8835,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;7.8369,1.9511,0;7.3366,2.817,0;8.0197,2.6341,0;5.724,-9.6165,0;5.7242,-10.6165,0;5.2241,-10.1166,0;6.2244,-11.1164,0;7.2244,-11.1161,0;6.7245,-11.6162,0;7.7221,-2.616,0;7.7218,-1.616,0;8.2219,-2.1158,0;5.7229,-5.6165,0;5.7231,-6.6165,0;5.223,-6.1166,0;4.7387,2.3163,0;5.2389,1.4504,0;7.2211,.8839,0;6.2211,.8836,0;7.2214,-.1161,0;6.2214,-.1164,0;7.2235,-8.1161,0;6.2235,-8.1164,0;6.2225,-4.1164,0;7.2225,-4.1161,0;7.2217,-1.1161,0;6.2217,-1.1164,0;6.2238,-9.1164,0;7.2238,-9.1161,0;7.2233,-7.1161,0;6.2233,-7.1164,0;7.2222,-3.1161,0;6.2222,-3.1164,0;6.2227,-5.1164,0;7.2227,-5.1161,0;7.2241,-10.1161,0;6.2219,-2.1164,0;7.223,-6.1161,0;

Duplicates DB01022

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01022.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01022.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01022.sdf

Formula	C₃₁H₄₆O₂
MW	450.7
InChIKey	MBWXNTAXLNYFJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
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	9.15
logP	9.1576
PSA	34.14
MR	144.716
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.19356
PM7_Total_Energy_ev	-5020.40117
PM7_Electronic_Energy_ev	-55021.40577
PM7_Dipole_Debye	1.18598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-1.566
PM7_COSMO_Area_square_ang	451.26
PM7_COSMO_Volue_cubic_ang	658.25
PM7_Electron_Affinity_ev	1.566
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-5.4515
PM7_Electronigativity_ev	5.4515
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	3.8243279178998844
OPENEYE_Name	2-methyl-3-[(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C
Canonical_SMILES	C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C
InChI	1/C31H46O2/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/h7-8,18-20,22-24H,9-17,21H2,1-6H3
InChI_3D	1S/C31H46O2/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/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
AuxInfo	1/0/N:15,16,18,17,14,13,1,2,22,23,21,25,26,28,27,24,20,3,4,11,19,29,31,30,12,9,10,5,6,7,8,32,33/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;w11;s9;s12;;;;;s10s11;s12;s20;;;s21;s22;s22;s23;s23;s15s16s25;s17s24s27;s18s26s28;d7;d8;s1;s2;s3;s4;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;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;5.8547,2.3835,0;6.7209,1.8838,0;4.3408,-.4979,0;7.5867,2.384,0;5.7241,-10.1165,0;6.7244,-11.1162,0;7.7219,-2.116,0;5.723,-6.1165,0;4.9888,1.8833,0;6.7211,.8838,0;6.7214,-.1162,0;6.7235,-8.1162,0;6.7225,-4.1162,0;6.7217,-1.1162,0;6.7238,-9.1162,0;6.7233,-7.1162,0;6.7222,-3.1162,0;6.7227,-5.1162,0;6.7241,-10.1162,0;6.7219,-2.1162,0;6.723,-6.1162,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.8546,2.8835,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;7.8369,1.9511,0;7.3366,2.817,0;8.0197,2.6341,0;5.724,-9.6165,0;5.7242,-10.6165,0;5.2241,-10.1166,0;6.2244,-11.1164,0;7.2244,-11.1161,0;6.7245,-11.6162,0;7.7221,-2.616,0;7.7218,-1.616,0;8.2219,-2.1158,0;5.7229,-5.6165,0;5.7231,-6.6165,0;5.223,-6.1166,0;4.7387,2.3163,0;5.2389,1.4504,0;7.2211,.8839,0;6.2211,.8836,0;7.2214,-.1161,0;6.2214,-.1164,0;7.2235,-8.1161,0;6.2235,-8.1164,0;6.2225,-4.1164,0;7.2225,-4.1161,0;7.2217,-1.1161,0;6.2217,-1.1164,0;6.2238,-9.1164,0;7.2238,-9.1161,0;7.2233,-7.1161,0;6.2233,-7.1164,0;7.2222,-3.1161,0;6.2222,-3.1164,0;6.2227,-5.1164,0;7.2227,-5.1161,0;7.2241,-10.1161,0;6.2219,-2.1164,0;7.223,-6.1161,0;
Duplicates	DB01022
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01022.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01022.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01022.sdf