CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07933 (7437)

Formula C₁₈H₁₈O₃

MW 282.34

InChIKey XIESSJVMWNJCGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 4.1152

PSA 49.69

MR 81.433

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.24945

PM7_Total_Energy_ev -3339.64275

PM7_Electronic_Energy_ev -24373.57949

PM7_Dipole_Debye 2.34946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.065

PM7_COSMO_Area_square_ang 294.49

PM7_COSMO_Volue_cubic_ang 336.29

PM7_Electron_Affinity_ev 0.065

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 8.493

PM7_Global_Hardness_ev 4.2465

PM7_Global_Softness_ev 0.23548804898151418

PM7_Chemical_Potential_ev -4.3115

PM7_Electronigativity_ev 4.3115

PM7_Back_Donation_Energy_ev -1.061625

PM7_Electrophilicity_ev 2.1887474685034736

OPENEYE_Name (3~{a}~{S},4~{R},9~{b}~{R})-4-(4-hydroxyphenyl)-1,2,3,3~{a},4,9~{b}-hexahydrocyclopenta[c]chromen-8-ol

SMILES c1cc(ccc1C2C3CCCC3c4cc(ccc4O2)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1Oc2ccc(cc2[C@H]2[C@@H]1CCC2)O

InChI 1/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2

InChI_3D 1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1

AuxInfo 1/0/N:13,14,15,1,2,4,5,6,3,7,8,11,12,16,18,9,10,17,20,21,19/E:(4,5)(6,7)/rA:39cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d9;s4d5;s6d7;;s13;s13;s9s14;s8;s15s16s17;s10s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s21;/rC:4.8018,-1.1087,0;3.1713,-1.7016,0;.8679,-.4978,0;5.1454,-2.0533,0;3.5148,-2.6463,0;;.8679,1.5134,0;3.8165,-.9376,0;1.7358,1.0056,0;1.7371,0,0;4.5036,-2.8269,0;0,1.0056,0;3.817,2.5999,0;2.814,2.4976,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;3.4726,1.0054,0;2.6038,-.4989,0;4.8454,-3.7667,0;-.8675,1.5031,0;5.1228,-.7253,0;2.679,-1.6139,0;.8677,-.9978,0;5.638,-2.1389,0;3.1922,-3.0283,0;-.4327,-.2506,0;.8679,2.0134,0;3.7146,3.0893,0;4.293,2.7529,0;2.3169,2.5515,0;2.8156,2.9976,0;4.6578,1.9261,0;4.5166,1.272,0;2.6019,1.0124,0;3.9671,.0895,0;3.422,1.5028,0;5.3377,-3.8537,0;-1.2998,1.2518,0;

Duplicates DB07933

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07933.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07933.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07933.sdf

Formula	C₁₈H₁₈O₃
MW	282.34
InChIKey	XIESSJVMWNJCGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	4.1152
PSA	49.69
MR	81.433
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.24945
PM7_Total_Energy_ev	-3339.64275
PM7_Electronic_Energy_ev	-24373.57949
PM7_Dipole_Debye	2.34946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.065
PM7_COSMO_Area_square_ang	294.49
PM7_COSMO_Volue_cubic_ang	336.29
PM7_Electron_Affinity_ev	0.065
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	8.493
PM7_Global_Hardness_ev	4.2465
PM7_Global_Softness_ev	0.23548804898151418
PM7_Chemical_Potential_ev	-4.3115
PM7_Electronigativity_ev	4.3115
PM7_Back_Donation_Energy_ev	-1.061625
PM7_Electrophilicity_ev	2.1887474685034736
OPENEYE_Name	(3~{a}~{S},4~{R},9~{b}~{R})-4-(4-hydroxyphenyl)-1,2,3,3~{a},4,9~{b}-hexahydrocyclopenta[c]chromen-8-ol
SMILES	c1cc(ccc1C2C3CCCC3c4cc(ccc4O2)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1Oc2ccc(cc2[C@H]2[C@@H]1CCC2)O
InChI	1/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2
InChI_3D	1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1
AuxInfo	1/0/N:13,14,15,1,2,4,5,6,3,7,8,11,12,16,18,9,10,17,20,21,19/E:(4,5)(6,7)/rA:39cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d9;s4d5;s6d7;;s13;s13;s9s14;s8;s15s16s17;s10s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s21;/rC:4.8018,-1.1087,0;3.1713,-1.7016,0;.8679,-.4978,0;5.1454,-2.0533,0;3.5148,-2.6463,0;;.8679,1.5134,0;3.8165,-.9376,0;1.7358,1.0056,0;1.7371,0,0;4.5036,-2.8269,0;0,1.0056,0;3.817,2.5999,0;2.814,2.4976,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;3.4726,1.0054,0;2.6038,-.4989,0;4.8454,-3.7667,0;-.8675,1.5031,0;5.1228,-.7253,0;2.679,-1.6139,0;.8677,-.9978,0;5.638,-2.1389,0;3.1922,-3.0283,0;-.4327,-.2506,0;.8679,2.0134,0;3.7146,3.0893,0;4.293,2.7529,0;2.3169,2.5515,0;2.8156,2.9976,0;4.6578,1.9261,0;4.5166,1.272,0;2.6019,1.0124,0;3.9671,.0895,0;3.422,1.5028,0;5.3377,-3.8537,0;-1.2998,1.2518,0;
Duplicates	DB07933
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07933.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07933.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07933.sdf