CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189901_p0 (2532041)

Formula C₂₄H₂₆ClFN₆O

MW 468.96

InChIKey JLVUEKVUGINUJP-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 4.9236

PSA 82.18

MR 132.065

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.85391

PM7_Total_Energy_ev -5443.30676

PM7_Electronic_Energy_ev -50019.21656

PM7_Dipole_Debye 4.60163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 440.03

PM7_COSMO_Volue_cubic_ang 556.41

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 2.811277156350982

OPENEYE_Name [3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]-[4-(methylamino)-1-piperidyl]methanone

SMILES c1cc(cc(c1)Nc2ncc(c(n2)NCc3cccc(c3)F)Cl)C(=O)N4CCC(CC4)NC

Canonical_SMILES CNC1CCN(CC1)C(=O)c1cccc(c1)Nc1ncc(c(n1)NCc1cccc(c1)F)Cl

InChI 1/C24H26ClFN6O/c1-27-19-8-10-32(11-9-19)23(33)17-5-3-7-20(13-17)30-24-29-15-21(25)22(31-24)28-14-16-4-2-6-18(26)12-16/h2-7,12-13,15,19,27H,8-11,14H2,1H3,(H2,28,29,30,31)/f/h28,30H

InChI_3D 1S/C24H26ClFN6O/c1-27-19-8-10-32(11-9-19)23(33)17-5-3-7-20(13-17)30-24-29-15-21(25)22(31-24)28-14-16-4-2-6-18(26)12-16/h2-7,12-13,15,19,27H,8-11,14H2,1H3,(H2,28,29,30,31)

AuxInfo 1/1/N:23,2,1,4,3,6,5,18,19,20,21,8,7,24,9,11,10,13,22,12,14,15,17,16,33,32,30,29,25,28,26,27,31/E:(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8;d5s7;d6s8;d9;s14;;s10;;;s18;s19;s18s19;;s11;s9d16;d15s16;s17s20s21;s12s16;s15s24;s22s23;d17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;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;6.9606,4.7452,0;5.2256,4.7528,0;6.9563,3.74,0;5.2213,3.7476,0;6.0953,5.2465,0;6.4018,6.9512,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;6.0866,3.2361,0;2.6023,1.5026,0;.8674,-1.4976,0;6.7407,6.0104,0;6.9428,.9824,0;3.4706,-5.0092,0;-.8653,-.5012,0;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;7.1328,5.2147,0;7.4527,4.6567,0;4.7328,4.6685,0;5.0576,5.2237,0;7.4489,3.8257,0;7.1271,3.2701,0;5.0464,3.2791,0;4.7294,3.8375,0;5.7759,5.6312,0;6.8722,7.1206,0;5.9314,6.7818,0;6.2324,7.4216,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.6037,2.0026,0;.4344,-1.7476,0;7.2328,5.9219,0;

Duplicates CHEMBL5189901_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189901_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189901_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189901_p0.sdf

Formula	C₂₄H₂₆ClFN₆O
MW	468.96
InChIKey	JLVUEKVUGINUJP-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	4.9236
PSA	82.18
MR	132.065
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.85391
PM7_Total_Energy_ev	-5443.30676
PM7_Electronic_Energy_ev	-50019.21656
PM7_Dipole_Debye	4.60163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	440.03
PM7_COSMO_Volue_cubic_ang	556.41
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	2.811277156350982
OPENEYE_Name	[3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]-[4-(methylamino)-1-piperidyl]methanone
SMILES	c1cc(cc(c1)Nc2ncc(c(n2)NCc3cccc(c3)F)Cl)C(=O)N4CCC(CC4)NC
Canonical_SMILES	CNC1CCN(CC1)C(=O)c1cccc(c1)Nc1ncc(c(n1)NCc1cccc(c1)F)Cl
InChI	1/C24H26ClFN6O/c1-27-19-8-10-32(11-9-19)23(33)17-5-3-7-20(13-17)30-24-29-15-21(25)22(31-24)28-14-16-4-2-6-18(26)12-16/h2-7,12-13,15,19,27H,8-11,14H2,1H3,(H2,28,29,30,31)/f/h28,30H
InChI_3D	1S/C24H26ClFN6O/c1-27-19-8-10-32(11-9-19)23(33)17-5-3-7-20(13-17)30-24-29-15-21(25)22(31-24)28-14-16-4-2-6-18(26)12-16/h2-7,12-13,15,19,27H,8-11,14H2,1H3,(H2,28,29,30,31)
AuxInfo	1/1/N:23,2,1,4,3,6,5,18,19,20,21,8,7,24,9,11,10,13,22,12,14,15,17,16,33,32,30,29,25,28,26,27,31/E:(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8;d5s7;d6s8;d9;s14;;s10;;;s18;s19;s18s19;;s11;s9d16;d15s16;s17s20s21;s12s16;s15s24;s22s23;d17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;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;6.9606,4.7452,0;5.2256,4.7528,0;6.9563,3.74,0;5.2213,3.7476,0;6.0953,5.2465,0;6.4018,6.9512,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;6.0866,3.2361,0;2.6023,1.5026,0;.8674,-1.4976,0;6.7407,6.0104,0;6.9428,.9824,0;3.4706,-5.0092,0;-.8653,-.5012,0;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;7.1328,5.2147,0;7.4527,4.6567,0;4.7328,4.6685,0;5.0576,5.2237,0;7.4489,3.8257,0;7.1271,3.2701,0;5.0464,3.2791,0;4.7294,3.8375,0;5.7759,5.6312,0;6.8722,7.1206,0;5.9314,6.7818,0;6.2324,7.4216,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.6037,2.0026,0;.4344,-1.7476,0;7.2328,5.9219,0;
Duplicates	CHEMBL5189901_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189901_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189901_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189901_p0.sdf