CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15117 (12249)

Formula C₁₅H₁₂Cl₂F₄O₂

MW 371.16

InChIKey DDVNRFNDOPPVQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 4.8774

PSA 26.3

MR 77.725

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.40557

PM7_Total_Energy_ev -4990.10368

PM7_Electronic_Energy_ev -30753.60255

PM7_Dipole_Debye 2.91254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.086

PM7_LUMO_Energy_ev -1.462

PM7_COSMO_Area_square_ang 337.5

PM7_COSMO_Volue_cubic_ang 390.33

PM7_Electron_Affinity_ev 1.462

PM7_Ionization_Energy_ev 10.086

PM7_Energy_Gap_ev 8.624

PM7_Global_Hardness_ev 4.312

PM7_Global_Softness_ev 0.23191094619666047

PM7_Chemical_Potential_ev -5.774

PM7_Electronigativity_ev 5.774

PM7_Back_Donation_Energy_ev -1.078

PM7_Electrophilicity_ev 3.8658483302411875

OPENEYE_Name (2,3,5,6-tetrafluorophenyl)methyl (1~{R},3~{S})-3-(2,2-dichlorovinyl)-2,2-dimethyl-cyclopropanecarboxylate

SMILES c1c(c(c(c(c1F)F)COC(=O)C2C(C2(C)C)C=C(Cl)Cl)F)F

Canonical_SMILES O=C([C@@H]1[C@H](C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F

InChI 1/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3

InChI_3D 1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1

AuxInfo 1/0/N:13,14,7,1,15,2,10,3,4,8,11,5,6,9,12,22,23,18,19,20,21,16,17/E:(1,2)(8,9)(12,13)(16,17)(18,19)(20,21)/rA:35cCCCCCCCCCCCCCCCOOFFFFClClHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;d7;;s7;s9s10;s10s11;s12;s12;s2;d9;s9s15;s3;s4;s5;s6;s8;s8;s1;s7;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.7988,5.1372,0;2.1577,5.9047,0;2.6054,3.4976,0;3.784,5.3087,0;4.1236,4.3681,0;4.7704,5.1332,0;5.3726,6.7763,0;6.2833,4.2538,0;1.735,2.0001,0;1.7409,4.0001,0;2.6025,2.4976,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;1.1725,5.7332,0;2.5018,6.8436,0;-1.3001,.2469,0;2.6267,4.6678,0;3.7849,5.8087,0;4.4437,3.984,0;4.9031,6.9484,0;5.842,6.6043,0;5.5446,7.2458,0;6.5346,4.686,0;6.7156,4.0025,0;6.0321,3.8215,0;1.4863,2.4339,0;1.9837,1.5664,0;

Duplicates DB15117

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15117.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15117.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15117.sdf

Formula	C₁₅H₁₂Cl₂F₄O₂
MW	371.16
InChIKey	DDVNRFNDOPPVQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	4.8774
PSA	26.3
MR	77.725
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.40557
PM7_Total_Energy_ev	-4990.10368
PM7_Electronic_Energy_ev	-30753.60255
PM7_Dipole_Debye	2.91254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.086
PM7_LUMO_Energy_ev	-1.462
PM7_COSMO_Area_square_ang	337.5
PM7_COSMO_Volue_cubic_ang	390.33
PM7_Electron_Affinity_ev	1.462
PM7_Ionization_Energy_ev	10.086
PM7_Energy_Gap_ev	8.624
PM7_Global_Hardness_ev	4.312
PM7_Global_Softness_ev	0.23191094619666047
PM7_Chemical_Potential_ev	-5.774
PM7_Electronigativity_ev	5.774
PM7_Back_Donation_Energy_ev	-1.078
PM7_Electrophilicity_ev	3.8658483302411875
OPENEYE_Name	(2,3,5,6-tetrafluorophenyl)methyl (1~{R},3~{S})-3-(2,2-dichlorovinyl)-2,2-dimethyl-cyclopropanecarboxylate
SMILES	c1c(c(c(c(c1F)F)COC(=O)C2C(C2(C)C)C=C(Cl)Cl)F)F
Canonical_SMILES	O=C([C@@H]1[C@H](C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F
InChI	1/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3
InChI_3D	1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1
AuxInfo	1/0/N:13,14,7,1,15,2,10,3,4,8,11,5,6,9,12,22,23,18,19,20,21,16,17/E:(1,2)(8,9)(12,13)(16,17)(18,19)(20,21)/rA:35cCCCCCCCCCCCCCCCOOFFFFClClHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;d7;;s7;s9s10;s10s11;s12;s12;s2;d9;s9s15;s3;s4;s5;s6;s8;s8;s1;s7;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.7988,5.1372,0;2.1577,5.9047,0;2.6054,3.4976,0;3.784,5.3087,0;4.1236,4.3681,0;4.7704,5.1332,0;5.3726,6.7763,0;6.2833,4.2538,0;1.735,2.0001,0;1.7409,4.0001,0;2.6025,2.4976,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;1.1725,5.7332,0;2.5018,6.8436,0;-1.3001,.2469,0;2.6267,4.6678,0;3.7849,5.8087,0;4.4437,3.984,0;4.9031,6.9484,0;5.842,6.6043,0;5.5446,7.2458,0;6.5346,4.686,0;6.7156,4.0025,0;6.0321,3.8215,0;1.4863,2.4339,0;1.9837,1.5664,0;
Duplicates	DB15117
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15117.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15117.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15117.sdf