CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12201_p0 (9945)

Formula C₁₈H₂₄F₂N₂O

MW 322.4

InChIKey SXMBKHYDZOCBMT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.4612

PSA 32.34

MR 89.9207

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.56494

PM7_Total_Energy_ev -4133.38983

PM7_Electronic_Energy_ev -29281.6787

PM7_Dipole_Debye 2.95405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 360.08

PM7_COSMO_Volue_cubic_ang 402.15

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 8.505

PM7_Global_Hardness_ev 4.2525

PM7_Global_Softness_ev 0.23515579071134626

PM7_Chemical_Potential_ev -4.4955

PM7_Electronigativity_ev 4.4955

PM7_Back_Donation_Energy_ev -1.063125

PM7_Electrophilicity_ev 2.376192857142857

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

SMILES c1cc(c(cc1C2(CC(C2)C(=O)NCC)F)F)CN3CCCC3

Canonical_SMILES CCNC(=O)[C@@H]1C[C@](C1)(F)c1ccc(c(c1)F)CN1CCCC1

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)/f/h21H

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)/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:47nCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.3675,5.044,0;1.369,4.044,0;-.3676,5.0464,0;.5036,5.5477,0;.4977,3.5426,0;-.375,4.0413,0;-1.4906,7.5535,0;;1.0015,0,0;-.4935,6.5506,0;.5094,7.5477,0;-.3065,.9518,0;1.3133,.9518,0;-.4906,7.5506,0;.5065,6.5477,0;-3.9881,8.4267,0;.4993,2.5426,0;-2.9881,8.4238,0;.5008,1.5426,0;-1.9881,8.4209,0;-1.9931,6.6889,0;-1.2417,3.5425,0;1.5065,6.5449,0;1.8009,5.2934,0;1.802,3.794,0;-.7995,5.2983,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.9935,6.5521,0;-.4949,6.0506,0;1.0094,7.5463,0;.5108,8.0477,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.4892,8.0506,0;-3.9867,8.9267,0;-3.9896,7.9267,0;-4.4881,8.4281,0;.9993,2.5434,0;-.0007,2.5418,0;-2.9896,7.9238,0;-2.9867,8.9238,0;-1.7369,8.8532,0;

Duplicates DB12201_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12201_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12201_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12201_p0.sdf

Formula	C₁₈H₂₄F₂N₂O
MW	322.4
InChIKey	SXMBKHYDZOCBMT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.4612
PSA	32.34
MR	89.9207
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.56494
PM7_Total_Energy_ev	-4133.38983
PM7_Electronic_Energy_ev	-29281.6787
PM7_Dipole_Debye	2.95405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	360.08
PM7_COSMO_Volue_cubic_ang	402.15
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	8.505
PM7_Global_Hardness_ev	4.2525
PM7_Global_Softness_ev	0.23515579071134626
PM7_Chemical_Potential_ev	-4.4955
PM7_Electronigativity_ev	4.4955
PM7_Back_Donation_Energy_ev	-1.063125
PM7_Electrophilicity_ev	2.376192857142857
OPENEYE_Name	~{N}-ethyl-3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutanecarboxamide
SMILES	c1cc(c(cc1C2(CC(C2)C(=O)NCC)F)F)CN3CCCC3
Canonical_SMILES	CCNC(=O)[C@@H]1C[C@](C1)(F)c1ccc(c(c1)F)CN1CCCC1
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)/f/h21H
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)/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:47nCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.3675,5.044,0;1.369,4.044,0;-.3676,5.0464,0;.5036,5.5477,0;.4977,3.5426,0;-.375,4.0413,0;-1.4906,7.5535,0;;1.0015,0,0;-.4935,6.5506,0;.5094,7.5477,0;-.3065,.9518,0;1.3133,.9518,0;-.4906,7.5506,0;.5065,6.5477,0;-3.9881,8.4267,0;.4993,2.5426,0;-2.9881,8.4238,0;.5008,1.5426,0;-1.9881,8.4209,0;-1.9931,6.6889,0;-1.2417,3.5425,0;1.5065,6.5449,0;1.8009,5.2934,0;1.802,3.794,0;-.7995,5.2983,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.9935,6.5521,0;-.4949,6.0506,0;1.0094,7.5463,0;.5108,8.0477,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.4892,8.0506,0;-3.9867,8.9267,0;-3.9896,7.9267,0;-4.4881,8.4281,0;.9993,2.5434,0;-.0007,2.5418,0;-2.9896,7.9238,0;-2.9867,8.9238,0;-1.7369,8.8532,0;
Duplicates	DB12201_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12201_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12201_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12201_p0.sdf