CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199441_p0 (2542402)

Formula C₂₄H₂₇FN₄O

MW 406.5

InChIKey HOXJGCVNEDRYOD-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 61

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 3.17

logP 4.5401

PSA 74.15

MR 124.706

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.16787

PM7_Total_Energy_ev -4818.08144

PM7_Electronic_Energy_ev -40364.19744

PM7_Dipole_Debye 9.84713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 418.41

PM7_COSMO_Volue_cubic_ang 492.05

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 2.939887643715282

OPENEYE_Name 2-[4-[(4-amino-4-methyl-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(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)CN5CCC(CC5)(C)N

Canonical_SMILES Fc1cc2[nH]c(c3c2c(c1)C(=O)NCC3)c1ccc(cc1)CN1CCC(CC1)(C)N

InChI 1/C24H27FN4O/c1-24(26)7-10-29(11-8-24)14-15-2-4-16(5-3-15)22-18-6-9-27-23(30)19-12-17(25)13-20(28-22)21(18)19/h2-5,12-13,28H,6-11,14,26H2,1H3,(H,27,30)/f/h27H

InChI_3D 1S/C24H27FN4O/c1-24(26)7-10-29(11-8-24)14-15-2-4-16(5-3-15)22-18-6-9-27-23(30)19-12-17(25)13-20(28-22)21(18)19/h2-5,12-13,28H,6-11,14,26H2,1H3,(H,27,30)

AuxInfo 1/1/N:23,3,4,1,2,16,17,18,19,20,21,5,6,24,11,8,13,10,9,12,7,14,15,22,30,28,26,25,27,29/E:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;s10;;;s16;s17;s18;s17s18;s22;s11;s12s14;s15s19;s20s21s24;s22;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s25;s26;s28;s28;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-.5,10.2917,0;1,9.4257,0;-.5,8.5596,0;0,6.0208,0;-1,9.4257,0;-.809,7.6086,0;0,4.0104,0;.5,8.5596,0;.5,10.2917,0;0,7.0208,0;-1.9888,9.5747,0;-1.8209,7.334,0;-.8675,.4975,0;.8675,.4975,0;-2.6472,7.8973,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,3.0104,0;.809,7.6086,0;-2.7219,8.8945,0;0,2.0104,0;-1.1236,-1.3417,0;-2.2836,10.5303,0;1,11.1577,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.75,10.7247,0;1.5,9.4257,0;-1.5709,6.901,0;-2.1874,6.9939,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.8298,7.4319,0;-3.1416,7.9719,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;1.2845,7.4541,0;-3.1873,9.0772,0;-1.6161,-1.2553,0;-.9521,-1.8113,0;

Duplicates CHEMBL5199441_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199441_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199441_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199441_p0.sdf

Formula	C₂₄H₂₇FN₄O
MW	406.5
InChIKey	HOXJGCVNEDRYOD-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	61
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	3.17
logP	4.5401
PSA	74.15
MR	124.706
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.16787
PM7_Total_Energy_ev	-4818.08144
PM7_Electronic_Energy_ev	-40364.19744
PM7_Dipole_Debye	9.84713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	418.41
PM7_COSMO_Volue_cubic_ang	492.05
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	2.939887643715282
OPENEYE_Name	2-[4-[(4-amino-4-methyl-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(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)CN5CCC(CC5)(C)N
Canonical_SMILES	Fc1cc2[nH]c(c3c2c(c1)C(=O)NCC3)c1ccc(cc1)CN1CCC(CC1)(C)N
InChI	1/C24H27FN4O/c1-24(26)7-10-29(11-8-24)14-15-2-4-16(5-3-15)22-18-6-9-27-23(30)19-12-17(25)13-20(28-22)21(18)19/h2-5,12-13,28H,6-11,14,26H2,1H3,(H,27,30)/f/h27H
InChI_3D	1S/C24H27FN4O/c1-24(26)7-10-29(11-8-24)14-15-2-4-16(5-3-15)22-18-6-9-27-23(30)19-12-17(25)13-20(28-22)21(18)19/h2-5,12-13,28H,6-11,14,26H2,1H3,(H,27,30)
AuxInfo	1/1/N:23,3,4,1,2,16,17,18,19,20,21,5,6,24,11,8,13,10,9,12,7,14,15,22,30,28,26,25,27,29/E:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s3d4;s6d7;s5d6;s8d10;s9;s10;;;s16;s17;s18;s17s18;s22;s11;s12s14;s15s19;s20s21s24;s22;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s25;s26;s28;s28;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-.5,10.2917,0;1,9.4257,0;-.5,8.5596,0;0,6.0208,0;-1,9.4257,0;-.809,7.6086,0;0,4.0104,0;.5,8.5596,0;.5,10.2917,0;0,7.0208,0;-1.9888,9.5747,0;-1.8209,7.334,0;-.8675,.4975,0;.8675,.4975,0;-2.6472,7.8973,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,3.0104,0;.809,7.6086,0;-2.7219,8.8945,0;0,2.0104,0;-1.1236,-1.3417,0;-2.2836,10.5303,0;1,11.1577,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.75,10.7247,0;1.5,9.4257,0;-1.5709,6.901,0;-2.1874,6.9939,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.8298,7.4319,0;-3.1416,7.9719,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;1.2845,7.4541,0;-3.1873,9.0772,0;-1.6161,-1.2553,0;-.9521,-1.8113,0;
Duplicates	CHEMBL5199441_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199441_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199441_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199441_p0.sdf