CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06538_p0 (5909)

Formula C₁₈H₂₃FN₂O₂

MW 318.39

InChIKey MQTUXRKNJYPMCG-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.3354

PSA 55.56

MR 85.7699

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.67039

PM7_Total_Energy_ev -3948.38906

PM7_Electronic_Energy_ev -30714.07904

PM7_Dipole_Debye 5.27926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 328.67

PM7_COSMO_Volue_cubic_ang 384.88

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 8.681

PM7_Global_Hardness_ev 4.3405

PM7_Global_Softness_ev 0.23038820412394886

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -1.085125

PM7_Electrophilicity_ev 2.753969617555581

OPENEYE_Name (3~{R})-3-[di(cyclobutyl)amino]-8-fluoro-chromane-5-carboxamide

SMILES c1cc(c2c(c1C(=O)N)CC(CO2)N(C3CCC3)C4CCC4)F

Canonical_SMILES NC(=O)c1ccc(c2c1C[C@H](CO2)N(C1CCC1)C1CCC1)F

InChI 1/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/f/h20H2

InChI_3D 1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/t13-/m1/s1

AuxInfo 1/1/N:9,10,11,12,13,14,1,2,8,15,17,18,16,3,4,6,5,7,23,19,20,21,22/E:(1,2)(3,4,5,6)(11,12)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;s4;;;s9;s9;s10;s10;;s8s15;s11s12;s13s14;s7;s16s17s18;d7;s5s15;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;/rC:;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;.8675,-1.4978,0;2.6026,-.5032,0;7.0854,2.5344,0;5.7149,-1.8796,0;6.7413,1.5955,0;6.1465,2.8785,0;5.0738,-1.1121,0;6.4824,-1.2385,0;3.4774,1.0034,0;3.4761,-.0036,0;5.8024,1.9396,0;5.8413,-.471,0;.0012,-1.9973,0;5.2002,.2965,0;1.7332,-1.9983,0;2.6052,1.5109,0;.8676,2.5138,0;-.4327,-.2506,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;7.2574,3.0039,0;7.5549,2.3624,0;6.0354,-2.2633,0;5.3312,-2.2001,0;7.2108,1.4234,0;6.5692,1.126,0;5.677,3.0506,0;6.3185,3.348,0;4.6901,-1.4326,0;4.7533,-.7284,0;6.8661,-.9179,0;6.8029,-1.6222,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;5.3329,2.1116,0;6.225,-.1505,0;-.4317,-1.7471,0;.0009,-2.4973,0;

Duplicates DB06538_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06538_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06538_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06538_p0.sdf

Formula	C₁₈H₂₃FN₂O₂
MW	318.39
InChIKey	MQTUXRKNJYPMCG-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.3354
PSA	55.56
MR	85.7699
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.67039
PM7_Total_Energy_ev	-3948.38906
PM7_Electronic_Energy_ev	-30714.07904
PM7_Dipole_Debye	5.27926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	328.67
PM7_COSMO_Volue_cubic_ang	384.88
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	8.681
PM7_Global_Hardness_ev	4.3405
PM7_Global_Softness_ev	0.23038820412394886
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-1.085125
PM7_Electrophilicity_ev	2.753969617555581
OPENEYE_Name	(3~{R})-3-[di(cyclobutyl)amino]-8-fluoro-chromane-5-carboxamide
SMILES	c1cc(c2c(c1C(=O)N)CC(CO2)N(C3CCC3)C4CCC4)F
Canonical_SMILES	NC(=O)c1ccc(c2c1C[C@H](CO2)N(C1CCC1)C1CCC1)F
InChI	1/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/f/h20H2
InChI_3D	1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/t13-/m1/s1
AuxInfo	1/1/N:9,10,11,12,13,14,1,2,8,15,17,18,16,3,4,6,5,7,23,19,20,21,22/E:(1,2)(3,4,5,6)(11,12)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;s4;;;s9;s9;s10;s10;;s8s15;s11s12;s13s14;s7;s16s17s18;d7;s5s15;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;/rC:;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;.8675,-1.4978,0;2.6026,-.5032,0;7.0854,2.5344,0;5.7149,-1.8796,0;6.7413,1.5955,0;6.1465,2.8785,0;5.0738,-1.1121,0;6.4824,-1.2385,0;3.4774,1.0034,0;3.4761,-.0036,0;5.8024,1.9396,0;5.8413,-.471,0;.0012,-1.9973,0;5.2002,.2965,0;1.7332,-1.9983,0;2.6052,1.5109,0;.8676,2.5138,0;-.4327,-.2506,0;-.4338,1.2544,0;2.9228,-.8872,0;2.2803,-.8855,0;7.2574,3.0039,0;7.5549,2.3624,0;6.0354,-2.2633,0;5.3312,-2.2001,0;7.2108,1.4234,0;6.5692,1.126,0;5.677,3.0506,0;6.3185,3.348,0;4.6901,-1.4326,0;4.7533,-.7284,0;6.8661,-.9179,0;6.8029,-1.6222,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;5.3329,2.1116,0;6.225,-.1505,0;-.4317,-1.7471,0;.0009,-2.4973,0;
Duplicates	DB06538_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06538_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06538_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06538_p0.sdf