CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05786 (5562)

Formula C₁₅H₁₈O₃

MW 246.31

InChIKey NICJCIQSJJKZAH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 1.6656

PSA 57.53

MR 68.7566

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.70957

PM7_Total_Energy_ev -2969.56384

PM7_Electronic_Energy_ev -20939.33792

PM7_Dipole_Debye 5.38708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 262.85

PM7_COSMO_Volue_cubic_ang 307.01

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -5.1285

PM7_Electronigativity_ev 5.1285

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 3.2475012038523277

OPENEYE_Name (5'~{R})-5'-hydroxy-1'-(hydroxymethyl)-2',5',7'-trimethyl-spiro[cyclopropane-1,6'-indene]-4'-one

SMILES C1=C2C(=C(C3(CC3)C(C2=O)(C)O)C)C(=C1C)CO

Canonical_SMILES OCC1=C(C)C=C2C1=C(C)C1([C@@](C2=O)(C)O)CC1

InChI 1/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3

InChI_3D 1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1

AuxInfo 1/0/N:12,13,14,8,9,1,15,4,6,2,5,3,7,11,10,18,16,17/E:(4,5)/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s3d4;d3;s2;;s8;s6s8s9;s7s10;s4;s6;s11;s5;d7;s11;s15;s1;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;/rC:;-.309,.9511,0;.5,1.5388,0;1,0,0;1.309,.9511,0;.3955,2.5334,0;-1.2226,1.3578,0;-.1113,3.8536,0;-1.1059,3.7491,0;-.5181,2.9401,0;-1.3271,2.3523,0;1.5878,-.809,0;1.8113,3.562,0;-3.0093,1.87,0;2.2601,1.2601,0;-2.0316,.77,0;-2.0942,3.9252,0;3.2111,1.5691,0;-.2939,-.4045,0;-.0765,4.3524,0;.3738,3.7327,0;-1.5553,3.5299,0;-1.2437,4.2297,0;1.1833,-1.1029,0;1.8817,-1.2135,0;1.9923,-.5151,0;1.5174,3.9665,0;2.1051,3.1575,0;2.2158,3.8559,0;-2.8715,1.3893,0;-3.1471,2.3506,0;-3.4899,1.7321,0;2.1056,1.7356,0;2.4146,.7845,0;-2.593,3.9601,0;3.3151,2.0582,0;

Duplicates DB05786

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05786.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05786.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05786.sdf

Formula	C₁₅H₁₈O₃
MW	246.31
InChIKey	NICJCIQSJJKZAH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	1.6656
PSA	57.53
MR	68.7566
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.70957
PM7_Total_Energy_ev	-2969.56384
PM7_Electronic_Energy_ev	-20939.33792
PM7_Dipole_Debye	5.38708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	262.85
PM7_COSMO_Volue_cubic_ang	307.01
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-5.1285
PM7_Electronigativity_ev	5.1285
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	3.2475012038523277
OPENEYE_Name	(5'~{R})-5'-hydroxy-1'-(hydroxymethyl)-2',5',7'-trimethyl-spiro[cyclopropane-1,6'-indene]-4'-one
SMILES	C1=C2C(=C(C3(CC3)C(C2=O)(C)O)C)C(=C1C)CO
Canonical_SMILES	OCC1=C(C)C=C2C1=C(C)C1([C@@](C2=O)(C)O)CC1
InChI	1/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3
InChI_3D	1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1
AuxInfo	1/0/N:12,13,14,8,9,1,15,4,6,2,5,3,7,11,10,18,16,17/E:(4,5)/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s3d4;d3;s2;;s8;s6s8s9;s7s10;s4;s6;s11;s5;d7;s11;s15;s1;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;/rC:;-.309,.9511,0;.5,1.5388,0;1,0,0;1.309,.9511,0;.3955,2.5334,0;-1.2226,1.3578,0;-.1113,3.8536,0;-1.1059,3.7491,0;-.5181,2.9401,0;-1.3271,2.3523,0;1.5878,-.809,0;1.8113,3.562,0;-3.0093,1.87,0;2.2601,1.2601,0;-2.0316,.77,0;-2.0942,3.9252,0;3.2111,1.5691,0;-.2939,-.4045,0;-.0765,4.3524,0;.3738,3.7327,0;-1.5553,3.5299,0;-1.2437,4.2297,0;1.1833,-1.1029,0;1.8817,-1.2135,0;1.9923,-.5151,0;1.5174,3.9665,0;2.1051,3.1575,0;2.2158,3.8559,0;-2.8715,1.3893,0;-3.1471,2.3506,0;-3.4899,1.7321,0;2.1056,1.7356,0;2.4146,.7845,0;-2.593,3.9601,0;3.3151,2.0582,0;
Duplicates	DB05786
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05786.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05786.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05786.sdf