CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188488_p0 (2530478)

Formula C₂₃H₂₂F₃N₃O

MW 413.45

InChIKey XJCTUPHYQQWISL-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.7577

PSA 48.13

MR 117.294

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.56101

PM7_Total_Energy_ev -5373.24621

PM7_Electronic_Energy_ev -41760.88426

PM7_Dipole_Debye 6.86602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 399.18

PM7_COSMO_Volue_cubic_ang 471.85

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 3.0868294223826713

OPENEYE_Name 2-[3-[(4,4-difluoro-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)(F)F)c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4

Canonical_SMILES Fc1cc2[nH]c(c3c2c(c1)C(=O)NCC3)c1cccc(c1)CN1CCC(CC1)(F)F

InChI 1/C23H22F3N3O/c24-16-11-18-20-17(4-7-27-22(18)30)21(28-19(20)12-16)15-3-1-2-14(10-15)13-29-8-5-23(25,26)6-9-29/h1-3,10-12,28H,4-9,13H2,(H,27,30)/f/h27H

InChI_3D 1S/C23H22F3N3O/c24-16-11-18-20-17(4-7-27-22(18)30)21(28-19(20)12-16)15-3-1-2-14(10-15)13-29-8-5-23(25,26)6-9-29/h1-3,10-12,28H,4-9,13H2,(H,27,30)

AuxInfo 1/1/N:1,3,2,16,17,18,19,20,21,4,5,6,23,11,8,13,10,9,12,7,14,15,22,28,29,30,25,24,26,27/E:(5,6)(8,9)(25,26)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;d3s4;s6d7;s5d6;s8d10;s9;s10;;;s16;s17;s18;s17s18;s11;s12s14;s15s19;s20s21s23;d15;s13;s22;s22;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;/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;-5.9142,5.8077,0;-4.8112,8.9635,0;.642,-.7667,0;-.642,-.7667,0;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;.5,3.0104,0;-.5,3.0104,0;-1.4638,7.3533,0;-5.1099,4.2974,0;

Duplicates CHEMBL5188488_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188488_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188488_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188488_p0.sdf

Formula	C₂₃H₂₂F₃N₃O
MW	413.45
InChIKey	XJCTUPHYQQWISL-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.7577
PSA	48.13
MR	117.294
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.56101
PM7_Total_Energy_ev	-5373.24621
PM7_Electronic_Energy_ev	-41760.88426
PM7_Dipole_Debye	6.86602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	399.18
PM7_COSMO_Volue_cubic_ang	471.85
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	3.0868294223826713
OPENEYE_Name	2-[3-[(4,4-difluoro-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)(F)F)c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4
Canonical_SMILES	Fc1cc2[nH]c(c3c2c(c1)C(=O)NCC3)c1cccc(c1)CN1CCC(CC1)(F)F
InChI	1/C23H22F3N3O/c24-16-11-18-20-17(4-7-27-22(18)30)21(28-19(20)12-16)15-3-1-2-14(10-15)13-29-8-5-23(25,26)6-9-29/h1-3,10-12,28H,4-9,13H2,(H,27,30)/f/h27H
InChI_3D	1S/C23H22F3N3O/c24-16-11-18-20-17(4-7-27-22(18)30)21(28-19(20)12-16)15-3-1-2-14(10-15)13-29-8-5-23(25,26)6-9-29/h1-3,10-12,28H,4-9,13H2,(H,27,30)
AuxInfo	1/1/N:1,3,2,16,17,18,19,20,21,4,5,6,23,11,8,13,10,9,12,7,14,15,22,28,29,30,25,24,26,27/E:(5,6)(8,9)(25,26)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;d3s4;s6d7;s5d6;s8d10;s9;s10;;;s16;s17;s18;s17s18;s11;s12s14;s15s19;s20s21s23;d15;s13;s22;s22;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;/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;-5.9142,5.8077,0;-4.8112,8.9635,0;.642,-.7667,0;-.642,-.7667,0;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;.5,3.0104,0;-.5,3.0104,0;-1.4638,7.3533,0;-5.1099,4.2974,0;
Duplicates	CHEMBL5188488_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188488_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188488_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188488_p0.sdf