CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06740_t0 (6068)

Formula C₂₀H₂₄O₃

MW 312.41

InChIKey NWCVRXADYNRXCT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 4.27

logP 4.7302

PSA 54.37

MR 91.5108

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.48936

PM7_Total_Energy_ev -3666.62969

PM7_Electronic_Energy_ev -28818.82207

PM7_Dipole_Debye 2.29725

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.816

PM7_LUMO_Energy_ev -1.872

PM7_COSMO_Area_square_ang 334.7

PM7_COSMO_Volue_cubic_ang 392.24

PM7_Electron_Affinity_ev 1.872

PM7_Ionization_Energy_ev 9.816

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -5.844

PM7_Electronigativity_ev 5.844

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 4.299135951661631

OPENEYE_Name 2-(4-~{tert}-butylcyclohexyl)-3-hydroxy-naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)O)C3CCC(CC3)C(C)(C)C

Canonical_SMILES OC1=C([C@@H]2CC[C@H](CC2)C(C)(C)C)C(=O)c2c(C1=O)cccc2

InChI 1/C20H24O3/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)14-6-4-5-7-15(14)18(22)19(16)23/h4-7,12-13,23H,8-11H2,1-3H3

InChI_3D 1S/C20H24O3/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)14-6-4-5-7-15(14)18(22)19(16)23/h4-7,12-13,23H,8-11H2,1-3H3/t12-,13-

AuxInfo 1/0/N:17,18,19,1,2,3,4,11,12,13,14,15,16,5,6,9,7,8,10,20,21,22,23/E:(1,2,3)(8,9)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;;s11;s12;s9s11s12;s13s14;;;;s16s17s18s19;d7;d8;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.3263,-.6679,0;3.6964,-1.2626,0;5.6709,-1.6121,0;4.041,-2.2069,0;4.3408,-.4979,0;5.03,-2.3865,0;7.0455,-2.3898,0;6.0504,-4.1246,0;7.4154,-3.7548,0;6.548,-3.2572,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.3249,-.1679,0;5.8185,-.5801,0;3.2633,-1.5126,0;3.3754,-.8793,0;6.1032,-1.3609,0;5.9941,-1.9936,0;4.0394,-2.7069,0;3.5485,-2.2932,0;4.5109,-.0277,0;4.8584,-2.8561,0;6.6118,-2.141,0;7.4792,-2.6385,0;7.2943,-1.9561,0;6.4841,-4.3734,0;5.6167,-3.8759,0;5.8016,-4.5583,0;7.6642,-3.321,0;7.1666,-4.1885,0;7.8491,-4.0035,0;4.3393,2.0081,0;

Duplicates DB06740_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06740_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06740_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06740_t0.sdf

Formula	C₂₀H₂₄O₃
MW	312.41
InChIKey	NWCVRXADYNRXCT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	4.27
logP	4.7302
PSA	54.37
MR	91.5108
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.48936
PM7_Total_Energy_ev	-3666.62969
PM7_Electronic_Energy_ev	-28818.82207
PM7_Dipole_Debye	2.29725
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.816
PM7_LUMO_Energy_ev	-1.872
PM7_COSMO_Area_square_ang	334.7
PM7_COSMO_Volue_cubic_ang	392.24
PM7_Electron_Affinity_ev	1.872
PM7_Ionization_Energy_ev	9.816
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-5.844
PM7_Electronigativity_ev	5.844
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	4.299135951661631
OPENEYE_Name	2-(4-~{tert}-butylcyclohexyl)-3-hydroxy-naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)O)C3CCC(CC3)C(C)(C)C
Canonical_SMILES	OC1=C([C@@H]2CC[C@H](CC2)C(C)(C)C)C(=O)c2c(C1=O)cccc2
InChI	1/C20H24O3/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)14-6-4-5-7-15(14)18(22)19(16)23/h4-7,12-13,23H,8-11H2,1-3H3
InChI_3D	1S/C20H24O3/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)14-6-4-5-7-15(14)18(22)19(16)23/h4-7,12-13,23H,8-11H2,1-3H3/t12-,13-
AuxInfo	1/0/N:17,18,19,1,2,3,4,11,12,13,14,15,16,5,6,9,7,8,10,20,21,22,23/E:(1,2,3)(8,9)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;;s11;s12;s9s11s12;s13s14;;;;s16s17s18s19;d7;d8;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.3263,-.6679,0;3.6964,-1.2626,0;5.6709,-1.6121,0;4.041,-2.2069,0;4.3408,-.4979,0;5.03,-2.3865,0;7.0455,-2.3898,0;6.0504,-4.1246,0;7.4154,-3.7548,0;6.548,-3.2572,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.3249,-.1679,0;5.8185,-.5801,0;3.2633,-1.5126,0;3.3754,-.8793,0;6.1032,-1.3609,0;5.9941,-1.9936,0;4.0394,-2.7069,0;3.5485,-2.2932,0;4.5109,-.0277,0;4.8584,-2.8561,0;6.6118,-2.141,0;7.4792,-2.6385,0;7.2943,-1.9561,0;6.4841,-4.3734,0;5.6167,-3.8759,0;5.8016,-4.5583,0;7.6642,-3.321,0;7.1666,-4.1885,0;7.8491,-4.0035,0;4.3393,2.0081,0;
Duplicates	DB06740_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06740_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06740_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06740_t0.sdf