CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196724_s0 (2539543)

Formula C₂₇H₂₈Cl₂N₅O₃P

MW 572.43

InChIKey FXWVBUFGQLORAD-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.11

logP 8.4202

PSA 108.07

MR 153.647

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.6274

PM7_Total_Energy_ev -6221.19044

PM7_Electronic_Energy_ev -63256.91949

PM7_Dipole_Debye 4.46137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.147

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 481.54

PM7_COSMO_Volue_cubic_ang 664.22

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 8.147

PM7_Energy_Gap_ev 6.926

PM7_Global_Hardness_ev 3.463

PM7_Global_Softness_ev 0.28876696505919724

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -0.86575

PM7_Electrophilicity_ev 3.1677528154779093

OPENEYE_Name ~{N}1-[(~{S})-(3,4-dichlorophenyl)-diethoxyphosphoryl-methyl]-4-methyl-~{N}3-[4-(3-pyridyl)pyrimidin-2-yl]benzene-1,3-diamine

SMILES c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(c4ccc(c(c4)Cl)Cl)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)([C@@H](c1ccc(c(c1)Cl)Cl)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)OCC

InChI 1/C27H28Cl2N5O3P/c1-4-36-38(35,37-5-2)26(19-9-11-22(28)23(29)15-19)32-21-10-8-18(3)25(16-21)34-27-31-14-12-24(33-27)20-7-6-13-30-17-20/h6-17,26,32H,4-5H2,1-3H3,(H,31,33,34)/f/h34H

InChI_3D 1S/C27H28Cl2N5O3P/c1-4-36-38(35,37-5-2)26(19-9-11-22(28)23(29)15-19)32-21-10-8-18(3)25(16-21)34-27-31-14-12-24(33-27)20-7-6-13-30-17-20/h6-17,26,32H,4-5H2,1-3H3,(H,31,33,34)/t26-/m0/s1

AuxInfo 1/1/N:23,24,22,25,26,1,2,3,4,5,6,7,10,11,8,9,12,15,14,13,16,18,19,20,17,27,21,37,38,28,29,32,30,31,33,34,35,36/E:(1,2)(4,5)(36,37)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOPClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;s1;d7;;s2d12;s4d8;s3;s5d9;s9d15;s6;s8d18;s7s13;;s15;;;s23;s24;s14;d10s12;s11d21;d20s21;s17s21;s16s27;;s25;s26;s27d33s34s35;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;s32;/rC:-.8675,.4975,0;;5.1971,3.009,0;.3448,3.6412,0;4.3288,3.5052,0;-.6553,3.6368,0;1.7286,-1.0037,0;.3422,5.3763,0;3.4635,2.0013,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;.8461,4.5065,0;5.1985,2.0038,0;3.4621,3.0065,0;4.3317,1.4948,0;-1.1591,4.5066,0;-.6629,5.3808,0;1.7328,-.0038,0;3.4679,-.0064,0;6.0667,1.5076,0;5.5961,5.5064,0;2.5961,8.5065,0;4.5961,5.5065,0;2.5961,7.5065,0;2.5961,4.5065,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;4.3332,.4948,0;2.596,3.5065,0;1.5961,5.5065,0;3.5961,5.5065,0;2.5961,6.5065,0;2.5961,5.5065,0;-2.1591,4.5022,0;-1.1642,6.2461,0;-1.3001,.2469,0;0,-.5,0;5.6293,3.2602,0;.5954,3.2085,0;4.3281,4.0052,0;-.904,3.2031,0;1.2949,-1.2525,0;.5929,5.8089,0;3.0301,1.7519,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;6.3148,1.9417,0;5.8186,1.0735,0;6.5008,1.2595,0;5.5961,6.0064,0;5.5961,5.0064,0;6.0961,5.5064,0;3.0961,8.5065,0;2.0961,8.5065,0;2.5961,9.0065,0;4.5961,5.0065,0;4.5961,6.0065,0;2.0961,7.5065,0;3.0961,7.5065,0;3.0961,4.5065,0;4.7666,.2454,0;2.163,3.2565,0;

Duplicates CHEMBL5196724_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196724_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196724_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196724_s0.sdf

Formula	C₂₇H₂₈Cl₂N₅O₃P
MW	572.43
InChIKey	FXWVBUFGQLORAD-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.11
logP	8.4202
PSA	108.07
MR	153.647
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.6274
PM7_Total_Energy_ev	-6221.19044
PM7_Electronic_Energy_ev	-63256.91949
PM7_Dipole_Debye	4.46137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.147
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	481.54
PM7_COSMO_Volue_cubic_ang	664.22
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	8.147
PM7_Energy_Gap_ev	6.926
PM7_Global_Hardness_ev	3.463
PM7_Global_Softness_ev	0.28876696505919724
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-0.86575
PM7_Electrophilicity_ev	3.1677528154779093
OPENEYE_Name	~{N}1-[(~{S})-(3,4-dichlorophenyl)-diethoxyphosphoryl-methyl]-4-methyl-~{N}3-[4-(3-pyridyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILES	c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(c4ccc(c(c4)Cl)Cl)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)([C@@H](c1ccc(c(c1)Cl)Cl)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)OCC
InChI	1/C27H28Cl2N5O3P/c1-4-36-38(35,37-5-2)26(19-9-11-22(28)23(29)15-19)32-21-10-8-18(3)25(16-21)34-27-31-14-12-24(33-27)20-7-6-13-30-17-20/h6-17,26,32H,4-5H2,1-3H3,(H,31,33,34)/f/h34H
InChI_3D	1S/C27H28Cl2N5O3P/c1-4-36-38(35,37-5-2)26(19-9-11-22(28)23(29)15-19)32-21-10-8-18(3)25(16-21)34-27-31-14-12-24(33-27)20-7-6-13-30-17-20/h6-17,26,32H,4-5H2,1-3H3,(H,31,33,34)/t26-/m0/s1
AuxInfo	1/1/N:23,24,22,25,26,1,2,3,4,5,6,7,10,11,8,9,12,15,14,13,16,18,19,20,17,27,21,37,38,28,29,32,30,31,33,34,35,36/E:(1,2)(4,5)(36,37)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOPClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;s1;d7;;s2d12;s4d8;s3;s5d9;s9d15;s6;s8d18;s7s13;;s15;;;s23;s24;s14;d10s12;s11d21;d20s21;s17s21;s16s27;;s25;s26;s27d33s34s35;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;s32;/rC:-.8675,.4975,0;;5.1971,3.009,0;.3448,3.6412,0;4.3288,3.5052,0;-.6553,3.6368,0;1.7286,-1.0037,0;.3422,5.3763,0;3.4635,2.0013,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;.8461,4.5065,0;5.1985,2.0038,0;3.4621,3.0065,0;4.3317,1.4948,0;-1.1591,4.5066,0;-.6629,5.3808,0;1.7328,-.0038,0;3.4679,-.0064,0;6.0667,1.5076,0;5.5961,5.5064,0;2.5961,8.5065,0;4.5961,5.5065,0;2.5961,7.5065,0;2.5961,4.5065,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;4.3332,.4948,0;2.596,3.5065,0;1.5961,5.5065,0;3.5961,5.5065,0;2.5961,6.5065,0;2.5961,5.5065,0;-2.1591,4.5022,0;-1.1642,6.2461,0;-1.3001,.2469,0;0,-.5,0;5.6293,3.2602,0;.5954,3.2085,0;4.3281,4.0052,0;-.904,3.2031,0;1.2949,-1.2525,0;.5929,5.8089,0;3.0301,1.7519,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;6.3148,1.9417,0;5.8186,1.0735,0;6.5008,1.2595,0;5.5961,6.0064,0;5.5961,5.0064,0;6.0961,5.5064,0;3.0961,8.5065,0;2.0961,8.5065,0;2.5961,9.0065,0;4.5961,5.0065,0;4.5961,6.0065,0;2.0961,7.5065,0;3.0961,7.5065,0;3.0961,4.5065,0;4.7666,.2454,0;2.163,3.2565,0;
Duplicates	CHEMBL5196724_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196724_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196724_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196724_s0.sdf