CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195546_s0_p0 (2538276)

Formula C₂₄H₂₇FN₆O

MW 434.52

InChIKey QPBJXAAAPIUOJP-IYGFCSSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.6273

PSA 90.97

MR 127.119

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.58199

PM7_Total_Energy_ev -5190.5041

PM7_Electronic_Energy_ev -47051.1885

PM7_Dipole_Debye 4.50475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 422.83

PM7_COSMO_Volue_cubic_ang 532.99

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.669493251648215

OPENEYE_Name 3-[[4-[(3-fluorophenyl)methylamino]-5-methyl-pyrimidin-2-yl]amino]-~{N}-[(3~{S})-3-piperidyl]benzamide

SMILES c1cc(cc(c1)Nc2ncc(c(n2)NCc3cccc(c3)F)C)C(=O)NC4CCCNC4

Canonical_SMILES Fc1cccc(c1)CNc1nc(ncc1C)Nc1cccc(c1)C(=O)N[C@H]1CCCNC1

InChI 1/C24H27FN6O/c1-16-13-28-24(31-22(16)27-14-17-5-2-7-19(25)11-17)30-20-8-3-6-18(12-20)23(32)29-21-9-4-10-26-15-21/h2-3,5-8,11-13,21,26H,4,9-10,14-15H2,1H3,(H,29,32)(H2,27,28,30,31)/f/h27,29-30H

InChI_3D 1S/C24H27FN6O/c1-16-13-28-24(31-22(16)27-14-17-5-2-7-19(25)11-17)30-20-8-3-6-18(12-20)23(32)29-21-9-4-10-26-15-21/h2-3,5-8,11-13,21,26H,4,9-10,14-15H2,1H3,(H,29,32)(H2,27,28,30,31)/t21-/m0/s1

AuxInfo 1/1/N:23,2,1,18,4,3,6,5,19,20,8,7,9,24,21,12,11,10,14,13,22,15,17,16,32,27,29,25,30,28,26,31/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8;d9;d5s7;d6s8;s12;;s10;;s18;s18;;s19s21;s12;s11;s9d16;d15s16;s20s21;s13s16;s15s24;s17s22;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s27;s28;s29;s30;/rC:4.3389,-.5102,0;4.3344,-2.4951,0;5.205,-.0101,0;3.4662,-1.9988,0;3.4699,-.005,0;4.3359,-3.5003,0;4.3417,1.495,0;2.6009,-3.5028,0;0,1.0051,0;5.2108,.9899,0;2.5994,-2.4976,0;;3.4668,1.0001,0;3.4691,-4.0092,0;.8674,-.4976,0;1.7348,1.0051,0;6.079,1.4861,0;8.9376,4.4627,0;8.5879,3.5258,0;8.2956,5.2361,0;6.9606,4.128,0;7.6026,3.3545,0;-.8653,-.5012,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;7.3038,5.0727,0;2.6023,1.5026,0;.8674,-1.4976,0;6.0833,2.4861,0;6.9428,.9824,0;3.4706,-5.0092,0;4.3382,-1.0102,0;4.7667,-2.2438,0;5.6373,-.2614,0;3.4655,-1.4988,0;3.0369,-.2551,0;4.77,-3.7484,0;4.3446,1.995,0;2.1675,-3.7522,0;-.4337,1.2538,0;9.3688,4.2096,0;9.2614,4.8437,0;8.5857,3.0258,0;9.0797,3.4359,0;8.7304,5.483,0;8.1289,5.7075,0;6.5279,4.3786,0;6.6379,3.746,0;7.7721,2.8841,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;1.4834,-2.4306,0;1.9834,-1.5646,0;6.9845,5.4574,0;2.6037,2.0026,0;.4344,-1.7476,0;5.6514,2.738,0;

Duplicates CHEMBL5195546_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195546_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195546_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195546_s0_p0.sdf

Formula	C₂₄H₂₇FN₆O
MW	434.52
InChIKey	QPBJXAAAPIUOJP-IYGFCSSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.6273
PSA	90.97
MR	127.119
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.58199
PM7_Total_Energy_ev	-5190.5041
PM7_Electronic_Energy_ev	-47051.1885
PM7_Dipole_Debye	4.50475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	422.83
PM7_COSMO_Volue_cubic_ang	532.99
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.669493251648215
OPENEYE_Name	3-[[4-[(3-fluorophenyl)methylamino]-5-methyl-pyrimidin-2-yl]amino]-~{N}-[(3~{S})-3-piperidyl]benzamide
SMILES	c1cc(cc(c1)Nc2ncc(c(n2)NCc3cccc(c3)F)C)C(=O)NC4CCCNC4
Canonical_SMILES	Fc1cccc(c1)CNc1nc(ncc1C)Nc1cccc(c1)C(=O)N[C@H]1CCCNC1
InChI	1/C24H27FN6O/c1-16-13-28-24(31-22(16)27-14-17-5-2-7-19(25)11-17)30-20-8-3-6-18(12-20)23(32)29-21-9-4-10-26-15-21/h2-3,5-8,11-13,21,26H,4,9-10,14-15H2,1H3,(H,29,32)(H2,27,28,30,31)/f/h27,29-30H
InChI_3D	1S/C24H27FN6O/c1-16-13-28-24(31-22(16)27-14-17-5-2-7-19(25)11-17)30-20-8-3-6-18(12-20)23(32)29-21-9-4-10-26-15-21/h2-3,5-8,11-13,21,26H,4,9-10,14-15H2,1H3,(H,29,32)(H2,27,28,30,31)/t21-/m0/s1
AuxInfo	1/1/N:23,2,1,18,4,3,6,5,19,20,8,7,9,24,21,12,11,10,14,13,22,15,17,16,32,27,29,25,30,28,26,31/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8;d9;d5s7;d6s8;s12;;s10;;s18;s18;;s19s21;s12;s11;s9d16;d15s16;s20s21;s13s16;s15s24;s17s22;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s27;s28;s29;s30;/rC:4.3389,-.5102,0;4.3344,-2.4951,0;5.205,-.0101,0;3.4662,-1.9988,0;3.4699,-.005,0;4.3359,-3.5003,0;4.3417,1.495,0;2.6009,-3.5028,0;0,1.0051,0;5.2108,.9899,0;2.5994,-2.4976,0;;3.4668,1.0001,0;3.4691,-4.0092,0;.8674,-.4976,0;1.7348,1.0051,0;6.079,1.4861,0;8.9376,4.4627,0;8.5879,3.5258,0;8.2956,5.2361,0;6.9606,4.128,0;7.6026,3.3545,0;-.8653,-.5012,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;7.3038,5.0727,0;2.6023,1.5026,0;.8674,-1.4976,0;6.0833,2.4861,0;6.9428,.9824,0;3.4706,-5.0092,0;4.3382,-1.0102,0;4.7667,-2.2438,0;5.6373,-.2614,0;3.4655,-1.4988,0;3.0369,-.2551,0;4.77,-3.7484,0;4.3446,1.995,0;2.1675,-3.7522,0;-.4337,1.2538,0;9.3688,4.2096,0;9.2614,4.8437,0;8.5857,3.0258,0;9.0797,3.4359,0;8.7304,5.483,0;8.1289,5.7075,0;6.5279,4.3786,0;6.6379,3.746,0;7.7721,2.8841,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;1.4834,-2.4306,0;1.9834,-1.5646,0;6.9845,5.4574,0;2.6037,2.0026,0;.4344,-1.7476,0;5.6514,2.738,0;
Duplicates	CHEMBL5195546_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195546_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195546_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195546_s0_p0.sdf