CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09286_p0 (8932)

Formula C₂₁H₃₀FN₃O₂

MW 375.49

InChIKey AXKPFOAXAHJUAG-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.1705

PSA 66.64

MR 111.425

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.58816

PM7_Total_Energy_ev -4599.55028

PM7_Electronic_Energy_ev -41143.79358

PM7_Dipole_Debye 3.20272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 358.87

PM7_COSMO_Volue_cubic_ang 483.17

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 2.6636758781626138

OPENEYE_Name 1-[4-(4-fluorophenyl)-4-oxo-butyl]-4-(1-piperidyl)piperidine-4-carboxamide

SMILES c1cc(ccc1C(=O)CCCN2CCC(CC2)(C(=O)N)N3CCCCC3)F

Canonical_SMILES O=C(c1ccc(cc1)F)CCCN1CCC(CC1)(N1CCCCC1)C(=O)N

InChI 1/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)/f/h23H2

InChI_3D 1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)

AuxInfo 1/1/N:9,10,11,20,19,1,2,3,4,12,13,21,14,15,16,17,5,6,7,8,18,27,24,23,22,25,26/E:(2,3)(6,7)(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;;;s10;s11;s12;s13;s8s12s13;s7;s19;s20;s14s15s18;s16s17s21;s8;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s24;s24;/rC:-4.1603,10.0726,0;-2.5305,9.4776,0;-3.8156,11.0168,0;-2.1858,10.4218,0;-3.516,9.3077,0;-2.8266,11.1962,0;-3.859,8.3684,0;1.7228,3.4532,0;;-.8675,.4975,0;.8675,.4975,0;-.9845,3.5848,0;.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6299,4.3555,0;-.2997,5.4694,0;0,3.7604,0;-3.2169,7.6017,0;-2.5749,6.835,0;-1.9328,6.0684,0;0,2.0104,0;-1.2908,5.3017,0;2.3671,4.218,0;-4.8439,8.1957,0;2.063,2.5128,0;-2.4837,12.1356,0;-4.6527,9.9855,0;-2.2101,9.0938,0;-4.1378,11.3992,0;-1.6931,10.5067,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.813,3.1152,0;-1.4175,3.3348,0;.6678,5.0812,0;.7779,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9509,3.9722,0;-2.0636,4.6042,0;-.4684,5.9401,0;.134,5.7182,0;-2.8336,7.9227,0;-3.6002,7.2807,0;-2.1915,7.1561,0;-2.9582,6.514,0;-1.5495,6.3894,0;-2.3161,5.7473,0;2.8593,4.1302,0;2.197,4.6882,0;

Duplicates DB09286_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09286_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09286_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09286_p0.sdf

Formula	C₂₁H₃₀FN₃O₂
MW	375.49
InChIKey	AXKPFOAXAHJUAG-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.1705
PSA	66.64
MR	111.425
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.58816
PM7_Total_Energy_ev	-4599.55028
PM7_Electronic_Energy_ev	-41143.79358
PM7_Dipole_Debye	3.20272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	358.87
PM7_COSMO_Volue_cubic_ang	483.17
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	2.6636758781626138
OPENEYE_Name	1-[4-(4-fluorophenyl)-4-oxo-butyl]-4-(1-piperidyl)piperidine-4-carboxamide
SMILES	c1cc(ccc1C(=O)CCCN2CCC(CC2)(C(=O)N)N3CCCCC3)F
Canonical_SMILES	O=C(c1ccc(cc1)F)CCCN1CCC(CC1)(N1CCCCC1)C(=O)N
InChI	1/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)/f/h23H2
InChI_3D	1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)
AuxInfo	1/1/N:9,10,11,20,19,1,2,3,4,12,13,21,14,15,16,17,5,6,7,8,18,27,24,23,22,25,26/E:(2,3)(6,7)(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s9;;;s10;s11;s12;s13;s8s12s13;s7;s19;s20;s14s15s18;s16s17s21;s8;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s24;s24;/rC:-4.1603,10.0726,0;-2.5305,9.4776,0;-3.8156,11.0168,0;-2.1858,10.4218,0;-3.516,9.3077,0;-2.8266,11.1962,0;-3.859,8.3684,0;1.7228,3.4532,0;;-.8675,.4975,0;.8675,.4975,0;-.9845,3.5848,0;.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6299,4.3555,0;-.2997,5.4694,0;0,3.7604,0;-3.2169,7.6017,0;-2.5749,6.835,0;-1.9328,6.0684,0;0,2.0104,0;-1.2908,5.3017,0;2.3671,4.218,0;-4.8439,8.1957,0;2.063,2.5128,0;-2.4837,12.1356,0;-4.6527,9.9855,0;-2.2101,9.0938,0;-4.1378,11.3992,0;-1.6931,10.5067,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.813,3.1152,0;-1.4175,3.3348,0;.6678,5.0812,0;.7779,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9509,3.9722,0;-2.0636,4.6042,0;-.4684,5.9401,0;.134,5.7182,0;-2.8336,7.9227,0;-3.6002,7.2807,0;-2.1915,7.1561,0;-2.9582,6.514,0;-1.5495,6.3894,0;-2.3161,5.7473,0;2.8593,4.1302,0;2.197,4.6882,0;
Duplicates	DB09286_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09286_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09286_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09286_p0.sdf