CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197632_s0 (2540514)

Formula C₂₇H₂₉FN₅O₃P

MW 521.53

InChIKey ZOYWJIFTDBIMPU-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

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 5.01

logP 7.2525

PSA 108.07

MR 143.585

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.09454

PM7_Total_Energy_ev -6166.48122

PM7_Electronic_Energy_ev -60110.61551

PM7_Dipole_Debye 4.54837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.086

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 473.32

PM7_COSMO_Volue_cubic_ang 622.39

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 8.086

PM7_Energy_Gap_ev 6.894

PM7_Global_Hardness_ev 3.447

PM7_Global_Softness_ev 0.2901073397156948

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -0.86175

PM7_Electrophilicity_ev 3.1216015375689006

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

SMILES c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(c4ccc(cc4)F)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)([C@@H](c1ccc(cc1)F)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)OCC

InChI 1/C27H29FN5O3P/c1-4-35-37(34,36-5-2)26(20-9-11-22(28)12-10-20)31-23-13-8-19(3)25(17-23)33-27-30-16-14-24(32-27)21-7-6-15-29-18-21/h6-18,26,31H,4-5H2,1-3H3,(H,30,32,33)/f/h33H

InChI_3D 1S/C27H29FN5O3P/c1-4-35-37(34,36-5-2)26(20-9-11-22(28)12-10-20)31-23-13-8-19(3)25(17-23)33-27-30-16-14-24(32-27)21-7-6-15-29-18-21/h6-18,26,31H,4-5H2,1-3H3,(H,30,32,33)/t26-/m0/s1

AuxInfo 1/1/N:23,24,22,25,26,1,2,3,4,5,7,8,6,9,11,12,10,13,16,15,14,19,17,20,18,27,21,36,28,29,32,30,31,33,34,35,37/E:(1,2)(4,5)(9,10)(11,12)(35,36)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;;s1;d9;;s2d13;s4d5;s3;s6d10;s10d16;s7d8;s9s14;;s16;;;s23;s24;s15;d11s13;s12d21;d20s21;s18s21;s17s27;;s25;s26;s19;s27d33s34s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;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;.3486,5.374,0;.3485,3.639,0;4.3288,3.5052,0;-.6566,5.374,0;-.6567,3.639,0;1.7286,-1.0037,0;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;-1.1643,4.5065,0;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;-2.1643,4.5065,0;2.5961,5.5065,0;-1.3001,.2469,0;0,-.5,0;5.6293,3.2602,0;.5992,5.8066,0;.5992,3.2063,0;4.3281,4.0052,0;-.9054,5.8078,0;-.9054,3.2053,0;1.2949,-1.2525,0;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 CHEMBL5197632_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197632_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197632_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197632_s0.sdf

Formula	C₂₇H₂₉FN₅O₃P
MW	521.53
InChIKey	ZOYWJIFTDBIMPU-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
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	5.01
logP	7.2525
PSA	108.07
MR	143.585
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.09454
PM7_Total_Energy_ev	-6166.48122
PM7_Electronic_Energy_ev	-60110.61551
PM7_Dipole_Debye	4.54837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.086
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	473.32
PM7_COSMO_Volue_cubic_ang	622.39
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	8.086
PM7_Energy_Gap_ev	6.894
PM7_Global_Hardness_ev	3.447
PM7_Global_Softness_ev	0.2901073397156948
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-0.86175
PM7_Electrophilicity_ev	3.1216015375689006
OPENEYE_Name	~{N}1-[(~{S})-diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-methyl-~{N}3-[4-(3-pyridyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILES	c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(c4ccc(cc4)F)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)([C@@H](c1ccc(cc1)F)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)OCC
InChI	1/C27H29FN5O3P/c1-4-35-37(34,36-5-2)26(20-9-11-22(28)12-10-20)31-23-13-8-19(3)25(17-23)33-27-30-16-14-24(32-27)21-7-6-15-29-18-21/h6-18,26,31H,4-5H2,1-3H3,(H,30,32,33)/f/h33H
InChI_3D	1S/C27H29FN5O3P/c1-4-35-37(34,36-5-2)26(20-9-11-22(28)12-10-20)31-23-13-8-19(3)25(17-23)33-27-30-16-14-24(32-27)21-7-6-15-29-18-21/h6-18,26,31H,4-5H2,1-3H3,(H,30,32,33)/t26-/m0/s1
AuxInfo	1/1/N:23,24,22,25,26,1,2,3,4,5,7,8,6,9,11,12,10,13,16,15,14,19,17,20,18,27,21,36,28,29,32,30,31,33,34,35,37/E:(1,2)(4,5)(9,10)(11,12)(35,36)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;;s1;d9;;s2d13;s4d5;s3;s6d10;s10d16;s7d8;s9s14;;s16;;;s23;s24;s15;d11s13;s12d21;d20s21;s18s21;s17s27;;s25;s26;s19;s27d33s34s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;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;.3486,5.374,0;.3485,3.639,0;4.3288,3.5052,0;-.6566,5.374,0;-.6567,3.639,0;1.7286,-1.0037,0;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;-1.1643,4.5065,0;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;-2.1643,4.5065,0;2.5961,5.5065,0;-1.3001,.2469,0;0,-.5,0;5.6293,3.2602,0;.5992,5.8066,0;.5992,3.2063,0;4.3281,4.0052,0;-.9054,5.8078,0;-.9054,3.2053,0;1.2949,-1.2525,0;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	CHEMBL5197632_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197632_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197632_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197632_s0.sdf