CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03466 (3745)

Formula C₂₆H₂₈O₃

MW 388.51

InChIKey AYAJZQYENGWICE-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.77

logP 5.9687

PSA 57.53

MR 117.948

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.87604

PM7_Total_Energy_ev -4458.22237

PM7_Electronic_Energy_ev -38699.47301

PM7_Dipole_Debye 2.00628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 405.42

PM7_COSMO_Volue_cubic_ang 490.8

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -5.222

PM7_Electronigativity_ev 5.222

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 3.519525554981931

OPENEYE_Name 6-[(~{S})-hydroxy-(1,1,4,4-tetramethyltetralin-6-yl)methyl]naphthalene-2-carboxylic acid

SMILES c1cc(cc2c1cc(cc2)C(c3ccc4c(c3)C(CCC4(C)C)(C)C)O)C(=O)O

Canonical_SMILES O[C@@H](c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C

InChI 1/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/f/h28H

InChI_3D 1S/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1

AuxInfo 1/1/N:22,23,24,25,2,1,5,3,6,4,18,19,8,7,9,11,10,15,16,12,13,14,26,17,20,21,29,27,28/E:(1,2)(3,4)(28,29)/F:22,23,24,25,2,1,5,3,6,4,18,19,8,7,9,11,10,15,16,12,13,14,26,17,20,21,29,28,27/E:(1,2)(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;;;;s2s7;s1s8d10;s3d7;s4;s9d13;s5d8;s6d9;s12;;s18;s13s18;s14s19;s20;s20;s21;s21;s15s16;d17;s17;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s28;s29;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;6.9413,2.0037,0;3.4748,.0022,0;6.0749,1.5032,0;.8679,-.4978,0;2.6012,1.5124,0;5.2021,3.0139,0;1.7371,0,0;1.7358,1.0057,0;;6.9474,3.0053,0;6.0771,3.5093,0;3.4735,1.0079,0;5.2053,2.0084,0;-.8653,-.5012,0;7.8183,4.509,0;6.948,5.013,0;7.8141,3.5042,0;6.0736,4.5122,0;9.5385,3.8025,0;8.154,2.5637,0;4.3506,4.2062,0;5.4769,6.1573,0;4.3394,1.5081,0;-1.732,-.0025,0;-.8639,-1.5012,0;3.8392,2.374,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;7.3736,1.7524,0;3.9078,-.2479,0;6.0743,1.0032,0;.8677,-.9978,0;2.5999,2.0124,0;4.7697,3.265,0;7.9904,4.9785,0;8.3104,4.4206,0;6.6277,5.3969,0;7.2702,5.3954,0;9.4533,4.2952,0;9.6238,3.3099,0;10.0312,3.8878,0;8.6243,2.7337,0;7.6838,2.3938,0;8.324,2.0935,0;4.438,3.7139,0;4.2632,4.6985,0;3.8583,4.1188,0;5.0069,5.9868,0;5.9469,6.3278,0;5.3064,6.6273,0;4.5895,1.0752,0;-1.2966,-1.7518,0;3.3392,2.3739,0;

Duplicates DB03466

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03466.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03466.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03466.sdf

Formula	C₂₆H₂₈O₃
MW	388.51
InChIKey	AYAJZQYENGWICE-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.77
logP	5.9687
PSA	57.53
MR	117.948
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.87604
PM7_Total_Energy_ev	-4458.22237
PM7_Electronic_Energy_ev	-38699.47301
PM7_Dipole_Debye	2.00628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	405.42
PM7_COSMO_Volue_cubic_ang	490.8
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-5.222
PM7_Electronigativity_ev	5.222
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	3.519525554981931
OPENEYE_Name	6-[(~{S})-hydroxy-(1,1,4,4-tetramethyltetralin-6-yl)methyl]naphthalene-2-carboxylic acid
SMILES	c1cc(cc2c1cc(cc2)C(c3ccc4c(c3)C(CCC4(C)C)(C)C)O)C(=O)O
Canonical_SMILES	O[C@@H](c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChI	1/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/f/h28H
InChI_3D	1S/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1
AuxInfo	1/1/N:22,23,24,25,2,1,5,3,6,4,18,19,8,7,9,11,10,15,16,12,13,14,26,17,20,21,29,27,28/E:(1,2)(3,4)(28,29)/F:22,23,24,25,2,1,5,3,6,4,18,19,8,7,9,11,10,15,16,12,13,14,26,17,20,21,29,28,27/E:(1,2)(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;;;;s2s7;s1s8d10;s3d7;s4;s9d13;s5d8;s6d9;s12;;s18;s13s18;s14s19;s20;s20;s21;s21;s15s16;d17;s17;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s28;s29;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;6.9413,2.0037,0;3.4748,.0022,0;6.0749,1.5032,0;.8679,-.4978,0;2.6012,1.5124,0;5.2021,3.0139,0;1.7371,0,0;1.7358,1.0057,0;;6.9474,3.0053,0;6.0771,3.5093,0;3.4735,1.0079,0;5.2053,2.0084,0;-.8653,-.5012,0;7.8183,4.509,0;6.948,5.013,0;7.8141,3.5042,0;6.0736,4.5122,0;9.5385,3.8025,0;8.154,2.5637,0;4.3506,4.2062,0;5.4769,6.1573,0;4.3394,1.5081,0;-1.732,-.0025,0;-.8639,-1.5012,0;3.8392,2.374,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;7.3736,1.7524,0;3.9078,-.2479,0;6.0743,1.0032,0;.8677,-.9978,0;2.5999,2.0124,0;4.7697,3.265,0;7.9904,4.9785,0;8.3104,4.4206,0;6.6277,5.3969,0;7.2702,5.3954,0;9.4533,4.2952,0;9.6238,3.3099,0;10.0312,3.8878,0;8.6243,2.7337,0;7.6838,2.3938,0;8.324,2.0935,0;4.438,3.7139,0;4.2632,4.6985,0;3.8583,4.1188,0;5.0069,5.9868,0;5.9469,6.3278,0;5.3064,6.6273,0;4.5895,1.0752,0;-1.2966,-1.7518,0;3.3392,2.3739,0;
Duplicates	DB03466
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03466.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03466.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03466.sdf