CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12201_p7 (9946)

Formula C₁₈H₂₅F₂N₂O

MW 323.41

InChIKey SXMBKHYDZOCBMT-LYFWJJCKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.6754

PSA 33.54

MR 90.8834

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.38015

PM7_Total_Energy_ev -4140.76759

PM7_Electronic_Energy_ev -29816.59091

PM7_Dipole_Debye 16.16086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.504

PM7_LUMO_Energy_ev -3.982

PM7_COSMO_Area_square_ang 360.74

PM7_COSMO_Volue_cubic_ang 404.68

PM7_Electron_Affinity_ev 3.982

PM7_Ionization_Energy_ev 11.504

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -7.743

PM7_Electronigativity_ev 7.743

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 7.970493086944962

OPENEYE_Name ~{N}-ethyl-3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]cyclobutanecarboxamide

SMILES c1cc(c(cc1C2(CC(C2)C(=O)NCC)F)F)C[NH+]3CCCC3

Canonical_SMILES CCNC(=O)[C@@H]1C[C@](C1)(F)c1ccc(c(c1)F)C[NH+]1CCCC1

InChI 1/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/p+1/fC18H25F2N2O/h21-22H/q+1

InChI_3D 1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/p+1/t14-,18-

AuxInfo 1/1/N:16,18,8,9,2,1,12,13,3,10,11,17,5,14,4,6,7,15,22,23,20,19,21/E:(3,4)(7,8)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;s8;s9;s7s10s11;s4s10s11;;s5;s16;s12s13s17;s7s18;d7;s6;s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s20;s19;/rC:-2.4936,3.5536,0;-1.8228,2.812,0;-1.2101,4.7212,0;-2.1922,4.5072,0;-.8407,3.026,0;-.5293,3.9817,0;-4.953,6.0494,0;;1.0015,0,0;-3.605,4.5719,0;-3.5402,5.9846,0;-.3065,.9518,0;1.3133,.9518,0;-4.279,5.3106,0;-2.8662,5.2459,0;-7.2777,7.3125,0;-.1699,2.2843,0;-6.6037,6.5738,0;.5008,1.5426,0;-5.9297,5.835,0;-4.6502,7.0024,0;.4477,4.1946,0;-2.1275,5.9199,0;-2.9822,3.4472,0;-1.9756,2.3359,0;-1.0594,5.198,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.9743,4.2349,0;-3.268,4.2025,0;-3.1709,6.3216,0;-3.8772,6.354,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-4.6483,4.9736,0;-7.6471,6.9755,0;-6.9084,7.6495,0;-7.6147,7.6819,0;.2009,2.6197,0;-.5408,1.9489,0;-6.2344,6.9108,0;-6.9731,6.2368,0;-6.0811,5.3585,0;.835,1.9145,0;

Duplicates DB12201_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12201_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12201_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12201_p7.sdf

Formula	C₁₈H₂₅F₂N₂O
MW	323.41
InChIKey	SXMBKHYDZOCBMT-LYFWJJCKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.6754
PSA	33.54
MR	90.8834
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.38015
PM7_Total_Energy_ev	-4140.76759
PM7_Electronic_Energy_ev	-29816.59091
PM7_Dipole_Debye	16.16086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.504
PM7_LUMO_Energy_ev	-3.982
PM7_COSMO_Area_square_ang	360.74
PM7_COSMO_Volue_cubic_ang	404.68
PM7_Electron_Affinity_ev	3.982
PM7_Ionization_Energy_ev	11.504
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-7.743
PM7_Electronigativity_ev	7.743
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	7.970493086944962
OPENEYE_Name	~{N}-ethyl-3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]cyclobutanecarboxamide
SMILES	c1cc(c(cc1C2(CC(C2)C(=O)NCC)F)F)C[NH+]3CCCC3
Canonical_SMILES	CCNC(=O)[C@@H]1C[C@](C1)(F)c1ccc(c(c1)F)C[NH+]1CCCC1
InChI	1/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/p+1/fC18H25F2N2O/h21-22H/q+1
InChI_3D	1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/p+1/t14-,18-
AuxInfo	1/1/N:16,18,8,9,2,1,12,13,3,10,11,17,5,14,4,6,7,15,22,23,20,19,21/E:(3,4)(7,8)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;s8;s9;s7s10s11;s4s10s11;;s5;s16;s12s13s17;s7s18;d7;s6;s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s20;s19;/rC:-2.4936,3.5536,0;-1.8228,2.812,0;-1.2101,4.7212,0;-2.1922,4.5072,0;-.8407,3.026,0;-.5293,3.9817,0;-4.953,6.0494,0;;1.0015,0,0;-3.605,4.5719,0;-3.5402,5.9846,0;-.3065,.9518,0;1.3133,.9518,0;-4.279,5.3106,0;-2.8662,5.2459,0;-7.2777,7.3125,0;-.1699,2.2843,0;-6.6037,6.5738,0;.5008,1.5426,0;-5.9297,5.835,0;-4.6502,7.0024,0;.4477,4.1946,0;-2.1275,5.9199,0;-2.9822,3.4472,0;-1.9756,2.3359,0;-1.0594,5.198,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.9743,4.2349,0;-3.268,4.2025,0;-3.1709,6.3216,0;-3.8772,6.354,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-4.6483,4.9736,0;-7.6471,6.9755,0;-6.9084,7.6495,0;-7.6147,7.6819,0;.2009,2.6197,0;-.5408,1.9489,0;-6.2344,6.9108,0;-6.9731,6.2368,0;-6.0811,5.3585,0;.835,1.9145,0;
Duplicates	DB12201_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12201_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12201_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12201_p7.sdf