CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12063 (9794)

Formula C₁₉H₂₃FN₄O₂

MW 358.42

InChIKey RECBFDWSXWAXHY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.2046

PSA 67.35

MR 100.862

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.75612

PM7_Total_Energy_ev -4445.20197

PM7_Electronic_Energy_ev -33447.7581

PM7_Dipole_Debye 3.22717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -0.309

PM7_COSMO_Area_square_ang 387.19

PM7_COSMO_Volue_cubic_ang 427.88

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 8.847

PM7_Global_Hardness_ev 4.4235

PM7_Global_Softness_ev 0.22606533288120267

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -1.105875

PM7_Electrophilicity_ev 2.531542472024415

OPENEYE_Name p-tolylmethyl (3~{S},4~{R})-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate

SMILES c1cc(ccc1C)COC(=O)N2CCC(C(C2)F)CNc3ncccn3

Canonical_SMILES F[C@@H]1CN(CC[C@@H]1CNc1ncccn1)C(=O)OCc1ccc(cc1)C

InChI 1/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/f/h23H

InChI_3D 1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m1/s1

AuxInfo 1/1/N:17,5,1,2,3,4,12,6,7,13,19,14,18,8,9,15,16,10,11,26,20,21,23,22,24,25/E:(3,4)(5,6)(8,9)(21,22)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;;;;s12;;s12;s14s15;s8;s9;s15;s6d10;d7s10;s11s13s14;s10s19;d11;s11s18;s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:-1.8824,9.6511,0;-3.2157,8.541,0;-1.2392,8.8785,0;-2.5726,7.7684,0;;0,1.0051,0;.8674,-.4976,0;-2.8674,9.4783,0;-1.5811,7.9333,0;1.7348,1.0051,0;.6841,6.5661,0;1.6252,4.0799,0;.9821,4.8524,0;2.3154,5.9625,0;2.6102,4.2526,0;2.9586,5.19,0;-3.5072,10.2469,0;-.9412,7.1648,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.3239,5.7976,0;2.6023,1.5026,0;1.0297,7.5045,0;-.3014,6.3963,0;3.6051,5.9529,0;-1.7102,10.1205,0;-3.7086,8.4567,0;-.7467,8.9649,0;-2.7468,7.2998,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;1.7953,3.6097,0;1.1915,3.8311,0;.6599,4.47,0;.549,5.1024,0;2.1481,6.4337,0;2.7499,6.21,0;3.1022,4.1634,0;3.3901,4.9375,0;-3.8914,9.927,0;-3.1229,10.5668,0;-3.8271,10.6311,0;-.557,7.4847,0;-1.3255,6.8449,0;3.1052,2.5011,0;2.1052,2.504,0;3.0346,1.2513,0;

Duplicates DB12063

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12063.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12063.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12063.sdf

Formula	C₁₉H₂₃FN₄O₂
MW	358.42
InChIKey	RECBFDWSXWAXHY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.2046
PSA	67.35
MR	100.862
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.75612
PM7_Total_Energy_ev	-4445.20197
PM7_Electronic_Energy_ev	-33447.7581
PM7_Dipole_Debye	3.22717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-0.309
PM7_COSMO_Area_square_ang	387.19
PM7_COSMO_Volue_cubic_ang	427.88
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	8.847
PM7_Global_Hardness_ev	4.4235
PM7_Global_Softness_ev	0.22606533288120267
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-1.105875
PM7_Electrophilicity_ev	2.531542472024415
OPENEYE_Name	p-tolylmethyl (3~{S},4~{R})-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
SMILES	c1cc(ccc1C)COC(=O)N2CCC(C(C2)F)CNc3ncccn3
Canonical_SMILES	F[C@@H]1CN(CC[C@@H]1CNc1ncccn1)C(=O)OCc1ccc(cc1)C
InChI	1/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/f/h23H
InChI_3D	1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m1/s1
AuxInfo	1/1/N:17,5,1,2,3,4,12,6,7,13,19,14,18,8,9,15,16,10,11,26,20,21,23,22,24,25/E:(3,4)(5,6)(8,9)(21,22)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;;;;s12;;s12;s14s15;s8;s9;s15;s6d10;d7s10;s11s13s14;s10s19;d11;s11s18;s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:-1.8824,9.6511,0;-3.2157,8.541,0;-1.2392,8.8785,0;-2.5726,7.7684,0;;0,1.0051,0;.8674,-.4976,0;-2.8674,9.4783,0;-1.5811,7.9333,0;1.7348,1.0051,0;.6841,6.5661,0;1.6252,4.0799,0;.9821,4.8524,0;2.3154,5.9625,0;2.6102,4.2526,0;2.9586,5.19,0;-3.5072,10.2469,0;-.9412,7.1648,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.3239,5.7976,0;2.6023,1.5026,0;1.0297,7.5045,0;-.3014,6.3963,0;3.6051,5.9529,0;-1.7102,10.1205,0;-3.7086,8.4567,0;-.7467,8.9649,0;-2.7468,7.2998,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;1.7953,3.6097,0;1.1915,3.8311,0;.6599,4.47,0;.549,5.1024,0;2.1481,6.4337,0;2.7499,6.21,0;3.1022,4.1634,0;3.3901,4.9375,0;-3.8914,9.927,0;-3.1229,10.5668,0;-3.8271,10.6311,0;-.557,7.4847,0;-1.3255,6.8449,0;3.1052,2.5011,0;2.1052,2.504,0;3.0346,1.2513,0;
Duplicates	DB12063
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12063.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12063.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12063.sdf