CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06740_t1 (6069)

Formula C₂₀H₂₃O₃

MW 311.4

InChIKey PZQFWEVFWWOGCO-MWBIEJCMNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.98

logP 4.5736

PSA 54.37

MR 92.0813

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.48152

PM7_Total_Energy_ev -3655.20062

PM7_Electronic_Energy_ev -28404.90325

PM7_Dipole_Debye 4.23757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.472

PM7_LUMO_Energy_ev 2.216

PM7_COSMO_Area_square_ang 333.07

PM7_COSMO_Volue_cubic_ang 389.66

PM7_Electron_Affinity_ev -2.216

PM7_Ionization_Energy_ev 4.472

PM7_Energy_Gap_ev 6.688

PM7_Global_Hardness_ev 3.344

PM7_Global_Softness_ev 0.29904306220095694

PM7_Chemical_Potential_ev -1.128

PM7_Electronigativity_ev 1.128

PM7_Back_Donation_Energy_ev -0.836

PM7_Electrophilicity_ev 0.1902488038277512

OPENEYE_Name 2-(4-~{tert}-butylcyclohexyl)-3,4-dioxo-naphthalen-1-olate

SMILES c1ccc2c(c1)C(=C(C(=O)C2=O)C3CCC(CC3)C(C)(C)C)[O-]

Canonical_SMILES O=C1C(=C(O)c2c(C1=O)cccc2)[C@@H]1CC[C@H](CC1)C(C)(C)C

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/h4-7,12-13,21H,8-11H2,1-3H3/p-1/fC20H23O3/h21h/q-1

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/h4-7,12-13,21H,8-11H2,1-3H3/t12-,13-

AuxInfo 1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;;s11;s12;s9s11s12;s13s14;;;;s16s17s18s19;s7;d8;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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;

Duplicates DB06740_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06740_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06740_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06740_t1.sdf

Formula	C₂₀H₂₃O₃
MW	311.4
InChIKey	PZQFWEVFWWOGCO-MWBIEJCMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.98
logP	4.5736
PSA	54.37
MR	92.0813
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.48152
PM7_Total_Energy_ev	-3655.20062
PM7_Electronic_Energy_ev	-28404.90325
PM7_Dipole_Debye	4.23757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.472
PM7_LUMO_Energy_ev	2.216
PM7_COSMO_Area_square_ang	333.07
PM7_COSMO_Volue_cubic_ang	389.66
PM7_Electron_Affinity_ev	-2.216
PM7_Ionization_Energy_ev	4.472
PM7_Energy_Gap_ev	6.688
PM7_Global_Hardness_ev	3.344
PM7_Global_Softness_ev	0.29904306220095694
PM7_Chemical_Potential_ev	-1.128
PM7_Electronigativity_ev	1.128
PM7_Back_Donation_Energy_ev	-0.836
PM7_Electrophilicity_ev	0.1902488038277512
OPENEYE_Name	2-(4-~{tert}-butylcyclohexyl)-3,4-dioxo-naphthalen-1-olate
SMILES	c1ccc2c(c1)C(=C(C(=O)C2=O)C3CCC(CC3)C(C)(C)C)[O-]
Canonical_SMILES	O=C1C(=C(O)c2c(C1=O)cccc2)[C@@H]1CC[C@H](CC1)C(C)(C)C
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/h4-7,12-13,21H,8-11H2,1-3H3/p-1/fC20H23O3/h21h/q-1
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/h4-7,12-13,21H,8-11H2,1-3H3/t12-,13-
AuxInfo	1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;;s11;s12;s9s11s12;s13s14;;;;s16s17s18s19;s7;d8;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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;
Duplicates	DB06740_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06740_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06740_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06740_t1.sdf