CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02466 (2738)

Formula C₂₄H₂₆O₃

MW 362.47

InChIKey ZXQHMEUGMCXKLO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.89

logP 5.6299

PSA 54.37

MR 109.634

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.66059

PM7_Total_Energy_ev -4185.21211

PM7_Electronic_Energy_ev -33350.50047

PM7_Dipole_Debye 2.84375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev -1.243

PM7_COSMO_Area_square_ang 398.23

PM7_COSMO_Volue_cubic_ang 463.26

PM7_Electron_Affinity_ev 1.243

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -5.368

PM7_Electronigativity_ev 5.368

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 3.4927786666666667

OPENEYE_Name 4-[(~{E})-3-oxo-3-(1,1,4,4-tetramethyltetralin-6-yl)prop-1-enyl]benzoic acid

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

Canonical_SMILES O=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)/C=C/c1ccc(cc1)C(=O)O

InChI 1/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+

AuxInfo 1/1/N:21,22,23,24,1,2,13,3,4,5,6,14,17,18,7,8,9,10,11,12,15,16,19,20,25,26,27/E:(1,2)(3,4)(5,6)(8,9)(26,27)/F:21,22,23,24,1,2,13,3,4,5,6,14,17,18,7,8,9,10,11,12,15,16,19,20,25,27,26/E:(1,2)(3,4)(5,6)(8,9)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;s8;w13;s10s14;s9;;s17;s11s17;s12s18;s19;s19;s20;s20;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;/rC:-2.6097,4.4957,0;-.8747,4.5007,0;-2.6126,5.5009,0;-.8776,5.5059,0;;.8679,-.4978,0;.8679,1.5135,0;-1.7407,4.0007,0;-1.7465,6.0111,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;-1.7378,3.0007,0;-.8704,2.5032,0;-.8675,1.5032,0;-1.7494,7.0111,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.732,1.0007,0;-.8849,7.5136,0;-2.6169,7.5086,0;-3.0416,4.2438,0;-.4413,4.2513,0;-3.047,5.7483,0;-.4445,5.7559,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;-2.1701,2.7494,0;-.4381,2.7544,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;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;-2.6183,8.0086,0;

Duplicates DB02466

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02466.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02466.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02466.sdf

Formula	C₂₄H₂₆O₃
MW	362.47
InChIKey	ZXQHMEUGMCXKLO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.89
logP	5.6299
PSA	54.37
MR	109.634
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.66059
PM7_Total_Energy_ev	-4185.21211
PM7_Electronic_Energy_ev	-33350.50047
PM7_Dipole_Debye	2.84375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	-1.243
PM7_COSMO_Area_square_ang	398.23
PM7_COSMO_Volue_cubic_ang	463.26
PM7_Electron_Affinity_ev	1.243
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-5.368
PM7_Electronigativity_ev	5.368
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	3.4927786666666667
OPENEYE_Name	4-[(~{E})-3-oxo-3-(1,1,4,4-tetramethyltetralin-6-yl)prop-1-enyl]benzoic acid
SMILES	c1cc(ccc1C=CC(=O)c2ccc3c(c2)C(CCC3(C)C)(C)C)C(=O)O
Canonical_SMILES	O=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)/C=C/c1ccc(cc1)C(=O)O
InChI	1/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+
AuxInfo	1/1/N:21,22,23,24,1,2,13,3,4,5,6,14,17,18,7,8,9,10,11,12,15,16,19,20,25,26,27/E:(1,2)(3,4)(5,6)(8,9)(26,27)/F:21,22,23,24,1,2,13,3,4,5,6,14,17,18,7,8,9,10,11,12,15,16,19,20,25,27,26/E:(1,2)(3,4)(5,6)(8,9)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;s8;w13;s10s14;s9;;s17;s11s17;s12s18;s19;s19;s20;s20;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;/rC:-2.6097,4.4957,0;-.8747,4.5007,0;-2.6126,5.5009,0;-.8776,5.5059,0;;.8679,-.4978,0;.8679,1.5135,0;-1.7407,4.0007,0;-1.7465,6.0111,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;-1.7378,3.0007,0;-.8704,2.5032,0;-.8675,1.5032,0;-1.7494,7.0111,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-1.732,1.0007,0;-.8849,7.5136,0;-2.6169,7.5086,0;-3.0416,4.2438,0;-.4413,4.2513,0;-3.047,5.7483,0;-.4445,5.7559,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;-2.1701,2.7494,0;-.4381,2.7544,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;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;-2.6183,8.0086,0;
Duplicates	DB02466
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02466.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02466.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02466.sdf