CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08737 (8360)

Formula C₁₈H₁₈O₃

MW 282.34

InChIKey FSYFYSFYUHBIHE-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 -87.40281

PM7_Total_Energy_ev -3339.68539

PM7_Electronic_Energy_ev -24605.47195

PM7_Dipole_Debye 1.24858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.039

PM7_COSMO_Area_square_ang 292.58

PM7_COSMO_Volue_cubic_ang 336.22

PM7_Electron_Affinity_ev 0.039

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.97

PM7_Global_Hardness_ev 4.485

PM7_Global_Softness_ev 0.2229654403567447

PM7_Chemical_Potential_ev -4.524

PM7_Electronigativity_ev 4.524

PM7_Back_Donation_Energy_ev -1.12125

PM7_Electrophilicity_ev 2.2816695652173915

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

SMILES c1cc2c(c(c1)O)C3CCCC3C(O2)c4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1Oc2cccc(c2[C@H]2[C@@H]1CCC2)O

InChI 1/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2

InChI_3D 1S/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2/t13-,14+,18+/m1/s1

AuxInfo 1/0/N:13,1,14,15,5,4,2,3,6,7,8,11,16,18,12,10,9,17,20,21,19/E:(7,8)(9,10)/rA:39cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;s6d7;d5s9;;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;0,1.0056,0;5.1454,-2.0533,0;3.5148,-2.6463,0;3.8165,-.9376,0;1.7358,1.0056,0;1.7371,0,0;4.5036,-2.8269,0;.8679,1.5134,0;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;.8679,2.5134,0;-.4327,-.2506,0;5.1228,-.7253,0;2.679,-1.6139,0;.8677,-.9978,0;-.4337,1.2543,0;5.638,-2.1389,0;3.1922,-3.0283,0;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;.4349,2.7634,0;

Duplicates DB08737

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08737.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08737.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08737.sdf

Formula	C₁₈H₁₈O₃
MW	282.34
InChIKey	FSYFYSFYUHBIHE-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	-87.40281
PM7_Total_Energy_ev	-3339.68539
PM7_Electronic_Energy_ev	-24605.47195
PM7_Dipole_Debye	1.24858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.039
PM7_COSMO_Area_square_ang	292.58
PM7_COSMO_Volue_cubic_ang	336.22
PM7_Electron_Affinity_ev	0.039
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.97
PM7_Global_Hardness_ev	4.485
PM7_Global_Softness_ev	0.2229654403567447
PM7_Chemical_Potential_ev	-4.524
PM7_Electronigativity_ev	4.524
PM7_Back_Donation_Energy_ev	-1.12125
PM7_Electrophilicity_ev	2.2816695652173915
OPENEYE_Name	(3~{a}~{S},4~{R},9~{b}~{R})-4-(4-hydroxyphenyl)-1,2,3,3~{a},4,9~{b}-hexahydrocyclopenta[c]chromen-9-ol
SMILES	c1cc2c(c(c1)O)C3CCCC3C(O2)c4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1Oc2cccc(c2[C@H]2[C@@H]1CCC2)O
InChI	1/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2
InChI_3D	1S/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2/t13-,14+,18+/m1/s1
AuxInfo	1/0/N:13,1,14,15,5,4,2,3,6,7,8,11,16,18,12,10,9,17,20,21,19/E:(7,8)(9,10)/rA:39cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;s6d7;d5s9;;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;0,1.0056,0;5.1454,-2.0533,0;3.5148,-2.6463,0;3.8165,-.9376,0;1.7358,1.0056,0;1.7371,0,0;4.5036,-2.8269,0;.8679,1.5134,0;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;.8679,2.5134,0;-.4327,-.2506,0;5.1228,-.7253,0;2.679,-1.6139,0;.8677,-.9978,0;-.4337,1.2543,0;5.638,-2.1389,0;3.1922,-3.0283,0;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;.4349,2.7634,0;
Duplicates	DB08737
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08737.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08737.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08737.sdf