CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02877 (3151)

Formula C₂₄H₂₈O₂

MW 348.48

InChIKey FOIVPCKZDPCJJY-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.38

logP 6.2943

PSA 37.3

MR 110.004

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.93884

PM7_Total_Energy_ev -3917.42021

PM7_Electronic_Energy_ev -32464.79543

PM7_Dipole_Debye 4.00313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 388.26

PM7_COSMO_Volue_cubic_ang 460.79

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 2.7559529411764707

OPENEYE_Name 4-[(~{E})-2-(1,1,4,4-tetramethyltetralin-6-yl)prop-1-enyl]benzoic acid

SMILES c1cc(ccc1C=C(c2ccc3c(c2)C(CCC3(C)C)(C)C)C)C(=O)O

Canonical_SMILES C/C(=Cc1ccc(cc1)C(=O)O)/c1ccc2c(c1)C(C)(C)CCC2(C)C

InChI 1/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+

AuxInfo 1/1/N:20,21,22,23,24,1,2,3,4,5,6,16,17,13,7,14,8,9,10,11,12,15,18,19,25,26/E:(2,3)(4,5)(6,7)(8,9)(25,26)/F:20,21,22,23,24,1,2,3,4,5,6,16,17,13,7,14,8,9,10,11,12,15,18,19,26,25/E:(2,3)(4,5)(6,7)(8,9)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;s8;s10w13;s9;;s16;s11s16;s12s17;s14;s18;s18;s19;s19;d15;s15;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;/rC:-2.3884,4.3738,0;-3.2516,2.8688,0;-3.2604,4.8739,0;-4.1235,3.3689,0;;.8679,-.4978,0;.8679,1.5135,0;-2.3884,3.3738,0;-4.1324,4.374,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;-.8704,2.5032,0;-.8675,1.5032,0;-4.9999,4.8715,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-1.732,1.0007,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-5.8644,4.3689,0;-5.0027,5.8714,0;-1.9558,4.6245,0;-3.2494,2.3688,0;-3.2604,5.3739,0;-4.5551,3.1163,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;-.4381,2.7544,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-5.4365,6.1202,0;

Duplicates DB02877

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02877.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02877.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02877.sdf

Formula	C₂₄H₂₈O₂
MW	348.48
InChIKey	FOIVPCKZDPCJJY-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.38
logP	6.2943
PSA	37.3
MR	110.004
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.93884
PM7_Total_Energy_ev	-3917.42021
PM7_Electronic_Energy_ev	-32464.79543
PM7_Dipole_Debye	4.00313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	388.26
PM7_COSMO_Volue_cubic_ang	460.79
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	2.7559529411764707
OPENEYE_Name	4-[(~{E})-2-(1,1,4,4-tetramethyltetralin-6-yl)prop-1-enyl]benzoic acid
SMILES	c1cc(ccc1C=C(c2ccc3c(c2)C(CCC3(C)C)(C)C)C)C(=O)O
Canonical_SMILES	C/C(=Cc1ccc(cc1)C(=O)O)/c1ccc2c(c1)C(C)(C)CCC2(C)C
InChI	1/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+
AuxInfo	1/1/N:20,21,22,23,24,1,2,3,4,5,6,16,17,13,7,14,8,9,10,11,12,15,18,19,25,26/E:(2,3)(4,5)(6,7)(8,9)(25,26)/F:20,21,22,23,24,1,2,3,4,5,6,16,17,13,7,14,8,9,10,11,12,15,18,19,26,25/E:(2,3)(4,5)(6,7)(8,9)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;s8;s10w13;s9;;s16;s11s16;s12s17;s14;s18;s18;s19;s19;d15;s15;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;/rC:-2.3884,4.3738,0;-3.2516,2.8688,0;-3.2604,4.8739,0;-4.1235,3.3689,0;;.8679,-.4978,0;.8679,1.5135,0;-2.3884,3.3738,0;-4.1324,4.374,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;-.8704,2.5032,0;-.8675,1.5032,0;-4.9999,4.8715,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-1.732,1.0007,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-5.8644,4.3689,0;-5.0027,5.8714,0;-1.9558,4.6245,0;-3.2494,2.3688,0;-3.2604,5.3739,0;-4.5551,3.1163,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;-.4381,2.7544,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-5.4365,6.1202,0;
Duplicates	DB02877
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02877.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02877.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02877.sdf