CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197357_p0 (2540227)

Formula C₂₃H₂₅FN₄O

MW 392.48

InChIKey FNXYFOFBZPBUFN-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 4.15

PSA 74.15

MR 119.861

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.12928

PM7_Total_Energy_ev -4668.07378

PM7_Electronic_Energy_ev -38668.3184

PM7_Dipole_Debye 6.17012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 401.41

PM7_COSMO_Volue_cubic_ang 470.21

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 3.0063015463917524

OPENEYE_Name 2-[3-[(4-amino-1-piperidyl)methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

SMILES c1cc(cc(c1)CN2CCC(CC2)N)c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4

Canonical_SMILES NC1CCN(CC1)Cc1cccc(c1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F

InChI 1/C23H25FN4O/c24-16-11-19-21-18(4-7-26-23(19)29)22(27-20(21)12-16)15-3-1-2-14(10-15)13-28-8-5-17(25)6-9-28/h1-3,10-12,17,27H,4-9,13,25H2,(H,26,29)/f/h26H

InChI_3D 1S/C23H25FN4O/c24-16-11-19-21-18(4-7-26-23(19)29)22(27-20(21)12-16)15-3-1-2-14(10-15)13-28-8-5-17(25)6-9-28/h1-3,10-12,17,27H,4-9,13,25H2,(H,26,29)

AuxInfo 1/1/N:1,3,2,16,17,18,19,20,21,4,5,6,23,11,8,13,22,10,9,12,7,14,15,29,27,25,24,26,28/E:(5,6)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;d3s4;s6d7;s5d6;s8d10;s9;s10;;;s16;s17;s18;s17s18;s11;s12s14;s15s19;s20s21s23;s22;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s25;s27;s27;/rC:.8675,5.5233,0;0,6.0208,0;.8675,4.5181,0;-.8675,4.5181,0;-4.8137,7.2315,0;-3.3125,8.0953,0;-3.315,6.3633,0;-.8675,5.5233,0;-4.315,6.3647,0;-2.6469,5.6191,0;0,4.0104,0;-2.8137,7.2286,0;-4.3125,8.0968,0;-1.7328,6.0246,0;-4.9396,5.5838,0;-2.9166,4.6059,0;-.8675,.4975,0;.8675,.4975,0;-3.8182,4.1733,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;-1.8359,7.0192,0;-4.7185,4.6085,0;0,2.0104,0;1.1236,-1.3417,0;-5.9142,5.8077,0;-4.8112,8.9635,0;1.3001,5.7739,0;0,6.5208,0;1.3012,4.2694,0;-1.3012,4.2694,0;-5.3137,7.2322,0;-3.0618,8.528,0;-2.4166,4.6052,0;-2.806,4.1183,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.507,3.782,0;-4.1305,3.7829,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;-1.4638,7.3533,0;-5.1099,4.2974,0;1.6161,-1.2553,0;.9521,-1.8113,0;

Duplicates CHEMBL5197357_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197357_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197357_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197357_p0.sdf

Formula	C₂₃H₂₅FN₄O
MW	392.48
InChIKey	FNXYFOFBZPBUFN-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	4.15
PSA	74.15
MR	119.861
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.12928
PM7_Total_Energy_ev	-4668.07378
PM7_Electronic_Energy_ev	-38668.3184
PM7_Dipole_Debye	6.17012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	401.41
PM7_COSMO_Volue_cubic_ang	470.21
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	3.0063015463917524
OPENEYE_Name	2-[3-[(4-amino-1-piperidyl)methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
SMILES	c1cc(cc(c1)CN2CCC(CC2)N)c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4
Canonical_SMILES	NC1CCN(CC1)Cc1cccc(c1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F
InChI	1/C23H25FN4O/c24-16-11-19-21-18(4-7-26-23(19)29)22(27-20(21)12-16)15-3-1-2-14(10-15)13-28-8-5-17(25)6-9-28/h1-3,10-12,17,27H,4-9,13,25H2,(H,26,29)/f/h26H
InChI_3D	1S/C23H25FN4O/c24-16-11-19-21-18(4-7-26-23(19)29)22(27-20(21)12-16)15-3-1-2-14(10-15)13-28-8-5-17(25)6-9-28/h1-3,10-12,17,27H,4-9,13,25H2,(H,26,29)
AuxInfo	1/1/N:1,3,2,16,17,18,19,20,21,4,5,6,23,11,8,13,22,10,9,12,7,14,15,29,27,25,24,26,28/E:(5,6)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;d3s4;s6d7;s5d6;s8d10;s9;s10;;;s16;s17;s18;s17s18;s11;s12s14;s15s19;s20s21s23;s22;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s25;s27;s27;/rC:.8675,5.5233,0;0,6.0208,0;.8675,4.5181,0;-.8675,4.5181,0;-4.8137,7.2315,0;-3.3125,8.0953,0;-3.315,6.3633,0;-.8675,5.5233,0;-4.315,6.3647,0;-2.6469,5.6191,0;0,4.0104,0;-2.8137,7.2286,0;-4.3125,8.0968,0;-1.7328,6.0246,0;-4.9396,5.5838,0;-2.9166,4.6059,0;-.8675,.4975,0;.8675,.4975,0;-3.8182,4.1733,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;-1.8359,7.0192,0;-4.7185,4.6085,0;0,2.0104,0;1.1236,-1.3417,0;-5.9142,5.8077,0;-4.8112,8.9635,0;1.3001,5.7739,0;0,6.5208,0;1.3012,4.2694,0;-1.3012,4.2694,0;-5.3137,7.2322,0;-3.0618,8.528,0;-2.4166,4.6052,0;-2.806,4.1183,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.507,3.782,0;-4.1305,3.7829,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;-1.4638,7.3533,0;-5.1099,4.2974,0;1.6161,-1.2553,0;.9521,-1.8113,0;
Duplicates	CHEMBL5197357_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197357_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197357_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197357_p0.sdf