CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07638 (7120)

Formula C₁₈H₁₆F₂O₃

MW 318.32

InChIKey QJSMFUTULGSHNQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

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 3.03

logP 4.3604

PSA 49.69

MR 81.573

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.98949

PM7_Total_Energy_ev -4244.37136

PM7_Electronic_Energy_ev -29444.82778

PM7_Dipole_Debye 0.92776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 306.71

PM7_COSMO_Volue_cubic_ang 352.26

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 2.479079286798179

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

SMILES c1cc(ccc1C2C3CC(CC3c4cc(ccc4O2)O)(F)F)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1Oc2ccc(cc2[C@H]2[C@@H]1CC(C2)(F)F)O

InChI 1/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2

InChI_3D 1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1

AuxInfo 1/0/N:1,2,4,5,6,3,7,13,14,8,11,12,9,15,17,10,16,18,22,23,20,21,19/E:(1,2)(3,4)(19,20)/rA:39cCCCCCCCCCCCCCCCCCCOOOFFHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d9;s4d5;s6d7;;;s9s13;s8;s14s15s16;s13s14;s10s16;s11;s12;s18;s18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;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;2.814,2.4976,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;3.4726,1.0054,0;3.817,2.5999,0;2.6038,-.4989,0;4.8454,-3.7667,0;-.8675,1.5031,0;3.6122,3.5787,0;4.7691,2.9058,0;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;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 DB07638

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07638.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07638.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07638.sdf

Formula	C₁₈H₁₆F₂O₃
MW	318.32
InChIKey	QJSMFUTULGSHNQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
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	3.03
logP	4.3604
PSA	49.69
MR	81.573
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.98949
PM7_Total_Energy_ev	-4244.37136
PM7_Electronic_Energy_ev	-29444.82778
PM7_Dipole_Debye	0.92776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	306.71
PM7_COSMO_Volue_cubic_ang	352.26
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	2.479079286798179
OPENEYE_Name	(3~{a}~{S},4~{R},9~{b}~{R})-2,2-difluoro-4-(4-hydroxyphenyl)-3,3~{a},4,9~{b}-tetrahydro-1~{H}-cyclopenta[c]chromen-8-ol
SMILES	c1cc(ccc1C2C3CC(CC3c4cc(ccc4O2)O)(F)F)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1Oc2ccc(cc2[C@H]2[C@@H]1CC(C2)(F)F)O
InChI	1/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2
InChI_3D	1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1
AuxInfo	1/0/N:1,2,4,5,6,3,7,13,14,8,11,12,9,15,17,10,16,18,22,23,20,21,19/E:(1,2)(3,4)(19,20)/rA:39cCCCCCCCCCCCCCCCCCCOOOFFHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d9;s4d5;s6d7;;;s9s13;s8;s14s15s16;s13s14;s10s16;s11;s12;s18;s18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;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;2.814,2.4976,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;3.4726,1.0054,0;3.817,2.5999,0;2.6038,-.4989,0;4.8454,-3.7667,0;-.8675,1.5031,0;3.6122,3.5787,0;4.7691,2.9058,0;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;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	DB07638
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07638.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07638.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07638.sdf