CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07808 (7295)

Formula C₁₁H₉F₂NO₃

MW 241.2

InChIKey QTWGHTBKFVANGX-VTORVXMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 1.697

PSA 66.4

MR 54.7495

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.02565

PM7_Total_Energy_ev -3475.46784

PM7_Electronic_Energy_ev -19049.28509

PM7_Dipole_Debye 3.77216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 240.29

PM7_COSMO_Volue_cubic_ang 258.12

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 8.779

PM7_Global_Hardness_ev 4.3895

PM7_Global_Softness_ev 0.22781637999772184

PM7_Chemical_Potential_ev -5.0745

PM7_Electronigativity_ev 5.0745

PM7_Back_Donation_Energy_ev -1.097375

PM7_Electrophilicity_ev 2.9331985704522157

OPENEYE_Name (1~{S},2~{R})-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid

SMILES c1cc(c(cc1F)NC(=O)C2CC2C(=O)O)F

Canonical_SMILES OC(=O)[C@H]1C[C@H]1C(=O)Nc1cc(F)ccc1F

InChI 1/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1

AuxInfo 1/1/N:1,2,3,9,5,10,11,6,4,7,8,16,17,12,13,14,15/E:(16,17)/F:1,2,3,9,5,10,11,6,4,7,8,16,17,12,13,15,14/rA:26cCCCCCCCCCCCNOOOFFHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s7s9;s8s9s10;s4s7;d7;d8;s8;s5;s6;s1;s2;s3;s9;s9;s10;s11;s12;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.7379,3.0001,0;2.2693,5.4399,0;3.251,4.2613,0;2.6054,3.4976,0;2.2652,4.4399,0;1.735,2.0001,0;.8734,3.5027,0;1.4053,5.9434,0;3.1373,5.9364,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.683,4.0095,0;3.4241,4.7303,0;2.9256,3.1135,0;1.7725,4.3547,0;2.1673,1.7489,0;3.1393,6.4364,0;

Duplicates DB07808

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07808.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07808.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07808.sdf

Formula	C₁₁H₉F₂NO₃
MW	241.2
InChIKey	QTWGHTBKFVANGX-VTORVXMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	1.697
PSA	66.4
MR	54.7495
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.02565
PM7_Total_Energy_ev	-3475.46784
PM7_Electronic_Energy_ev	-19049.28509
PM7_Dipole_Debye	3.77216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	240.29
PM7_COSMO_Volue_cubic_ang	258.12
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	8.779
PM7_Global_Hardness_ev	4.3895
PM7_Global_Softness_ev	0.22781637999772184
PM7_Chemical_Potential_ev	-5.0745
PM7_Electronigativity_ev	5.0745
PM7_Back_Donation_Energy_ev	-1.097375
PM7_Electrophilicity_ev	2.9331985704522157
OPENEYE_Name	(1~{S},2~{R})-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid
SMILES	c1cc(c(cc1F)NC(=O)C2CC2C(=O)O)F
Canonical_SMILES	OC(=O)[C@H]1C[C@H]1C(=O)Nc1cc(F)ccc1F
InChI	1/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1
AuxInfo	1/1/N:1,2,3,9,5,10,11,6,4,7,8,16,17,12,13,14,15/E:(16,17)/F:1,2,3,9,5,10,11,6,4,7,8,16,17,12,13,15,14/rA:26cCCCCCCCCCCCNOOOFFHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s7s9;s8s9s10;s4s7;d7;d8;s8;s5;s6;s1;s2;s3;s9;s9;s10;s11;s12;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.7379,3.0001,0;2.2693,5.4399,0;3.251,4.2613,0;2.6054,3.4976,0;2.2652,4.4399,0;1.735,2.0001,0;.8734,3.5027,0;1.4053,5.9434,0;3.1373,5.9364,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.683,4.0095,0;3.4241,4.7303,0;2.9256,3.1135,0;1.7725,4.3547,0;2.1673,1.7489,0;3.1393,6.4364,0;
Duplicates	DB07808
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07808.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07808.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07808.sdf