CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08647 (8269)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey YUTXECPABXNXPU-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

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 0

XLogP3 0

XLogP 3.77

logP 4.7094

PSA 54.37

MR 94.3383

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.34492

PM7_Total_Energy_ev -3722.19412

PM7_Electronic_Energy_ev -30200.99479

PM7_Dipole_Debye 2.83782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 355.13

PM7_COSMO_Volue_cubic_ang 420.23

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 8.873

PM7_Global_Hardness_ev 4.4365

PM7_Global_Softness_ev 0.22540290769750929

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -1.109125

PM7_Electrophilicity_ev 2.568049391412149

OPENEYE_Name 4-[(2~{S},3~{S})-3-isopropyl-1,1,2,6-tetramethyl-indan-5-yl]-4-oxo-butanoic acid

SMILES c1c(c(cc2c1C(C(C2(C)C)C)C(C)C)C)C(=O)CCC(=O)O

Canonical_SMILES OC(=O)CCC(=O)c1cc2[C@@H](C(C)C)[C@@H](C(c2cc1C)(C)C)C

InChI 1/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1

AuxInfo 1/1/N:16,17,12,13,14,15,18,19,2,1,20,6,10,3,4,5,7,8,9,11,21,22,23/E:(1,2)(5,6)(22,23)/F:16,17,12,13,14,15,18,19,2,1,20,6,10,3,4,5,7,8,9,11,21,23,22/E:(1,2)(5,6)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;;s4;s9;s5s10;s6;s10;s11;s11;;;s7;s8s18;s9s16s17;d7;d8;s8;s1;s2;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;/rC:.868,.5079,0;.868,-1.5037,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-.8675,.4975,0;-.8762,3.4975,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;-.8653,-1.507,0;4.0289,.1656,0;4.2093,-2.1935,0;2.287,-2.2319,0;1.5755,2.8233,0;2.8957,2.3164,0;-.8704,1.4975,0;-.8733,2.4975,0;1.9822,1.9098,0;-1.732,-.005,0;-1.7437,3.9949,0;-.0116,4,0;.868,1.0079,0;.8677,-2.0037,0;3.1268,.561,0;3.6574,-.8382,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;3.6943,.5371,0;4.4004,.5002,0;4.3635,-.206,0;4.4593,-1.7605,0;3.9593,-2.6265,0;4.6423,-2.4435,0;2.7438,-2.4353,0;1.8302,-2.0285,0;2.0836,-2.6887,0;1.1187,2.62,0;2.0323,3.0267,0;1.3722,3.2801,0;2.6924,2.7732,0;3.0991,1.8596,0;3.3525,2.5198,0;-.3704,1.4989,0;-1.3704,1.496,0;-1.3733,2.496,0;-.3733,2.4989,0;1.5254,1.7064,0;-.0131,4.5,0;

Duplicates DB08647

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08647.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08647.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08647.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	YUTXECPABXNXPU-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
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	0
XLogP3	0
XLogP	3.77
logP	4.7094
PSA	54.37
MR	94.3383
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.34492
PM7_Total_Energy_ev	-3722.19412
PM7_Electronic_Energy_ev	-30200.99479
PM7_Dipole_Debye	2.83782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	355.13
PM7_COSMO_Volue_cubic_ang	420.23
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	8.873
PM7_Global_Hardness_ev	4.4365
PM7_Global_Softness_ev	0.22540290769750929
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-1.109125
PM7_Electrophilicity_ev	2.568049391412149
OPENEYE_Name	4-[(2~{S},3~{S})-3-isopropyl-1,1,2,6-tetramethyl-indan-5-yl]-4-oxo-butanoic acid
SMILES	c1c(c(cc2c1C(C(C2(C)C)C)C(C)C)C)C(=O)CCC(=O)O
Canonical_SMILES	OC(=O)CCC(=O)c1cc2[C@@H](C(C)C)[C@@H](C(c2cc1C)(C)C)C
InChI	1/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1
AuxInfo	1/1/N:16,17,12,13,14,15,18,19,2,1,20,6,10,3,4,5,7,8,9,11,21,22,23/E:(1,2)(5,6)(22,23)/F:16,17,12,13,14,15,18,19,2,1,20,6,10,3,4,5,7,8,9,11,21,23,22/E:(1,2)(5,6)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;;s4;s9;s5s10;s6;s10;s11;s11;;;s7;s8s18;s9s16s17;d7;d8;s8;s1;s2;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;/rC:.868,.5079,0;.868,-1.5037,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-.8675,.4975,0;-.8762,3.4975,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;-.8653,-1.507,0;4.0289,.1656,0;4.2093,-2.1935,0;2.287,-2.2319,0;1.5755,2.8233,0;2.8957,2.3164,0;-.8704,1.4975,0;-.8733,2.4975,0;1.9822,1.9098,0;-1.732,-.005,0;-1.7437,3.9949,0;-.0116,4,0;.868,1.0079,0;.8677,-2.0037,0;3.1268,.561,0;3.6574,-.8382,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;3.6943,.5371,0;4.4004,.5002,0;4.3635,-.206,0;4.4593,-1.7605,0;3.9593,-2.6265,0;4.6423,-2.4435,0;2.7438,-2.4353,0;1.8302,-2.0285,0;2.0836,-2.6887,0;1.1187,2.62,0;2.0323,3.0267,0;1.3722,3.2801,0;2.6924,2.7732,0;3.0991,1.8596,0;3.3525,2.5198,0;-.3704,1.4989,0;-1.3704,1.496,0;-1.3733,2.496,0;-.3733,2.4989,0;1.5254,1.7064,0;-.0131,4.5,0;
Duplicates	DB08647
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08647.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08647.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08647.sdf