CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09006_s0 (8645)

Formula C₂₈H₃₆O₆

MW 468.59

InChIKey BMOVQUBVGICXQN-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.59

logP 6.201

PSA 93.06

MR 132.759

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.76525

PM7_Total_Energy_ev -5697.52746

PM7_Electronic_Energy_ev -54300.73475

PM7_Dipole_Debye 2.62752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -0.149

PM7_COSMO_Area_square_ang 473.95

PM7_COSMO_Volue_cubic_ang 591.54

PM7_Electron_Affinity_ev 0.149

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 9.14

PM7_Global_Hardness_ev 4.57

PM7_Global_Softness_ev 0.2188183807439825

PM7_Chemical_Potential_ev -4.719

PM7_Electronigativity_ev 4.719

PM7_Back_Donation_Energy_ev -1.1425

PM7_Electrophilicity_ev 2.4364289934354484

OPENEYE_Name (2~{S})-2-[4-[1-[4-[(1~{S})-1-carboxy-1-methyl-propoxy]phenyl]cyclohexyl]phenoxy]-2-methyl-butanoic acid

SMILES c1cc(ccc1C2(CCCCC2)c3ccc(cc3)OC(C(=O)O)(C)CC)OC(C(=O)O)(C)CC

Canonical_SMILES CC[C@@](C(=O)O)(Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O[C@](C(=O)O)(CC)C)C

InChI 1/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32)/f/h29,31H

InChI_3D 1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32)/t26-,27-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,26,15,16,17,1,2,3,4,5,6,7,8,18,19,9,10,11,12,13,14,27,28,20,29,31,30,32,33,34/E:(1,2)(3,4)(5,6)(8,9)(10,11,12,13)(14,15,16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(29,30,31,32)(33,34)/gE:(1,2)/F:21,22,23,24,25,26,15,16,17,1,2,3,4,5,6,7,8,18,19,9,10,11,12,13,14,27,28,20,31,29,32,30,33,34/E:(1,2)(3,4)(5,6)(8,9)(10,11,12,13)(14,15,16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(29,31)(30,32)(33,34)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s15;s15;s16;s17;s9s10s18s19;;;;;s21;s22;s13s23s25;s14s24s26;d13;d14;s13;s14;s11s27;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-2.3622,-2.2233,0;-2.0676,-.5135,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3528,-2.0527,0;-3.0582,-.3429,0;;-1.7246,-1.4529,0;0,2.0104,0;-3.7058,-1.1116,0;-1.7321,4.7604,0;-6.1218,1.0622,0;1.2953,-3.2875,0;1.6382,-2.3481,0;.3113,-3.466,0;.9906,-1.5794,0;-.3363,-2.6972,0;0,-1.75,0;.134,5.9925,0;-7.6528,-.5676,0;-1.366,3.3944,0;-4.8378,.4696,0;-.366,5.1264,0;-6.7145,-.2219,0;-.866,4.2604,0;-5.7761,.1239,0;-2.5981,4.2604,0;-5.4821,1.8308,0;-1.7321,5.7604,0;-7.1073,1.232,0;0,3.7604,0;-5.4304,-.8145,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1886,-2.6923,0;-1.7472,-.1297,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6715,-2.4379,0;-3.2297,.1268,0;1.2968,-3.7875,0;1.7878,-3.3738,0;2.0712,-2.5981,0;1.9592,-1.9648,0;-.121,-3.7172,0;.4841,-3.9351,0;1.4236,-1.3294,0;.8205,-1.1092,0;-.7708,-2.4498,0;-.6562,-3.0815,0;.567,5.7425,0;-.299,6.2425,0;.384,6.4255,0;-7.4799,-1.0367,0;-7.8257,-.0984,0;-8.122,-.7404,0;-1.799,3.6444,0;-.933,3.1444,0;-1.616,2.9614,0;-5.0106,.9387,0;-4.6649,.0004,0;-4.3686,.6424,0;.067,4.8764,0;-.799,5.3764,0;-6.8873,.2473,0;-6.5416,-.691,0;-2.1651,6.0104,0;-7.2802,1.7011,0;

Duplicates DB09006_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09006_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09006_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09006_s0.sdf

Formula	C₂₈H₃₆O₆
MW	468.59
InChIKey	BMOVQUBVGICXQN-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.59
logP	6.201
PSA	93.06
MR	132.759
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.76525
PM7_Total_Energy_ev	-5697.52746
PM7_Electronic_Energy_ev	-54300.73475
PM7_Dipole_Debye	2.62752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-0.149
PM7_COSMO_Area_square_ang	473.95
PM7_COSMO_Volue_cubic_ang	591.54
PM7_Electron_Affinity_ev	0.149
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	9.14
PM7_Global_Hardness_ev	4.57
PM7_Global_Softness_ev	0.2188183807439825
PM7_Chemical_Potential_ev	-4.719
PM7_Electronigativity_ev	4.719
PM7_Back_Donation_Energy_ev	-1.1425
PM7_Electrophilicity_ev	2.4364289934354484
OPENEYE_Name	(2~{S})-2-[4-[1-[4-[(1~{S})-1-carboxy-1-methyl-propoxy]phenyl]cyclohexyl]phenoxy]-2-methyl-butanoic acid
SMILES	c1cc(ccc1C2(CCCCC2)c3ccc(cc3)OC(C(=O)O)(C)CC)OC(C(=O)O)(C)CC
Canonical_SMILES	CC[C@@](C(=O)O)(Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O[C@](C(=O)O)(CC)C)C
InChI	1/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32)/f/h29,31H
InChI_3D	1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32)/t26-,27-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,26,15,16,17,1,2,3,4,5,6,7,8,18,19,9,10,11,12,13,14,27,28,20,29,31,30,32,33,34/E:(1,2)(3,4)(5,6)(8,9)(10,11,12,13)(14,15,16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(29,30,31,32)(33,34)/gE:(1,2)/F:21,22,23,24,25,26,15,16,17,1,2,3,4,5,6,7,8,18,19,9,10,11,12,13,14,27,28,20,31,29,32,30,33,34/E:(1,2)(3,4)(5,6)(8,9)(10,11,12,13)(14,15,16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(29,31)(30,32)(33,34)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s15;s15;s16;s17;s9s10s18s19;;;;;s21;s22;s13s23s25;s14s24s26;d13;d14;s13;s14;s11s27;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-2.3622,-2.2233,0;-2.0676,-.5135,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3528,-2.0527,0;-3.0582,-.3429,0;;-1.7246,-1.4529,0;0,2.0104,0;-3.7058,-1.1116,0;-1.7321,4.7604,0;-6.1218,1.0622,0;1.2953,-3.2875,0;1.6382,-2.3481,0;.3113,-3.466,0;.9906,-1.5794,0;-.3363,-2.6972,0;0,-1.75,0;.134,5.9925,0;-7.6528,-.5676,0;-1.366,3.3944,0;-4.8378,.4696,0;-.366,5.1264,0;-6.7145,-.2219,0;-.866,4.2604,0;-5.7761,.1239,0;-2.5981,4.2604,0;-5.4821,1.8308,0;-1.7321,5.7604,0;-7.1073,1.232,0;0,3.7604,0;-5.4304,-.8145,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1886,-2.6923,0;-1.7472,-.1297,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6715,-2.4379,0;-3.2297,.1268,0;1.2968,-3.7875,0;1.7878,-3.3738,0;2.0712,-2.5981,0;1.9592,-1.9648,0;-.121,-3.7172,0;.4841,-3.9351,0;1.4236,-1.3294,0;.8205,-1.1092,0;-.7708,-2.4498,0;-.6562,-3.0815,0;.567,5.7425,0;-.299,6.2425,0;.384,6.4255,0;-7.4799,-1.0367,0;-7.8257,-.0984,0;-8.122,-.7404,0;-1.799,3.6444,0;-.933,3.1444,0;-1.616,2.9614,0;-5.0106,.9387,0;-4.6649,.0004,0;-4.3686,.6424,0;.067,4.8764,0;-.799,5.3764,0;-6.8873,.2473,0;-6.5416,-.691,0;-2.1651,6.0104,0;-7.2802,1.7011,0;
Duplicates	DB09006_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09006_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09006_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09006_s0.sdf