CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186868_s0 (2528743)

Formula C₂₇H₃₀N₅O₄P

MW 519.54

InChIKey AJPJYYNPWOBPHR-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.99

logP 6.819

PSA 128.3

MR 145.65

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.92657

PM7_Total_Energy_ev -6009.64191

PM7_Electronic_Energy_ev -60183.78765

PM7_Dipole_Debye 1.99424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.009

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 471.02

PM7_COSMO_Volue_cubic_ang 631.27

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 8.009

PM7_Energy_Gap_ev 6.822

PM7_Global_Hardness_ev 3.411

PM7_Global_Softness_ev 0.2931691586045148

PM7_Chemical_Potential_ev -4.598

PM7_Electronigativity_ev 4.598

PM7_Back_Donation_Energy_ev -0.85275

PM7_Electrophilicity_ev 3.099033128114922

OPENEYE_Name 4-[(~{S})-diethoxyphosphoryl-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]anilino]methyl]phenol

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

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

InChI 1/C27H30N5O4P/c1-4-35-37(34,36-5-2)26(20-9-12-23(33)13-10-20)30-22-11-8-19(3)25(17-22)32-27-29-16-14-24(31-27)21-7-6-15-28-18-21/h6-18,26,30,33H,4-5H2,1-3H3,(H,29,31,32)/f/h32H

InChI_3D 1S/C27H30N5O4P/c1-4-35-37(34,36-5-2)26(20-9-12-23(33)13-10-20)30-22-11-8-19(3)25(17-22)32-27-29-16-14-24(31-27)21-7-6-15-28-18-21/h6-18,26,30,33H,4-5H2,1-3H3,(H,29,31,32)/t26-/m0/s1

AuxInfo 1/1/N:23,24,22,25,26,1,2,3,4,5,6,7,8,9,11,12,10,13,16,15,14,17,19,20,18,27,21,28,29,32,30,31,34,33,35,36,37/E:(1,2)(4,5)(9,10)(12,13)(35,36)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;;s1;d9;;s2d13;s4d5;s3;s6d10;s10d16;s7d8;s9s14;;s16;;;s23;s24;s15;d11s13;s12d21;d20s21;s18s21;s17s27;;s19;s25;s26;s27d33s35s36;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;s34;/rC:-.8675,.4975,0;;5.1971,3.009,0;.3485,3.639,0;.3486,5.374,0;4.3288,3.5052,0;-.6567,3.639,0;-.6566,5.374,0;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;-2.1643,4.5065,0;3.5961,5.5065,0;2.5961,6.5065,0;2.5961,5.5065,0;-1.3001,.2469,0;0,-.5,0;5.6293,3.2602,0;.5992,3.2063,0;.5992,5.8066,0;4.3281,4.0052,0;-.9054,3.2053,0;-.9054,5.8078,0;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;-2.4144,4.0735,0;

Duplicates CHEMBL5186868_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186868_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186868_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186868_s0.sdf

Formula	C₂₇H₃₀N₅O₄P
MW	519.54
InChIKey	AJPJYYNPWOBPHR-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.99
logP	6.819
PSA	128.3
MR	145.65
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.92657
PM7_Total_Energy_ev	-6009.64191
PM7_Electronic_Energy_ev	-60183.78765
PM7_Dipole_Debye	1.99424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.009
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	471.02
PM7_COSMO_Volue_cubic_ang	631.27
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	8.009
PM7_Energy_Gap_ev	6.822
PM7_Global_Hardness_ev	3.411
PM7_Global_Softness_ev	0.2931691586045148
PM7_Chemical_Potential_ev	-4.598
PM7_Electronigativity_ev	4.598
PM7_Back_Donation_Energy_ev	-0.85275
PM7_Electrophilicity_ev	3.099033128114922
OPENEYE_Name	4-[(~{S})-diethoxyphosphoryl-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]anilino]methyl]phenol
SMILES	c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(c4ccc(cc4)O)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)([C@@H](c1ccc(cc1)O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)OCC
InChI	1/C27H30N5O4P/c1-4-35-37(34,36-5-2)26(20-9-12-23(33)13-10-20)30-22-11-8-19(3)25(17-22)32-27-29-16-14-24(31-27)21-7-6-15-28-18-21/h6-18,26,30,33H,4-5H2,1-3H3,(H,29,31,32)/f/h32H
InChI_3D	1S/C27H30N5O4P/c1-4-35-37(34,36-5-2)26(20-9-12-23(33)13-10-20)30-22-11-8-19(3)25(17-22)32-27-29-16-14-24(31-27)21-7-6-15-28-18-21/h6-18,26,30,33H,4-5H2,1-3H3,(H,29,31,32)/t26-/m0/s1
AuxInfo	1/1/N:23,24,22,25,26,1,2,3,4,5,6,7,8,9,11,12,10,13,16,15,14,17,19,20,18,27,21,28,29,32,30,31,34,33,35,36,37/E:(1,2)(4,5)(9,10)(12,13)(35,36)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;;;s1;d9;;s2d13;s4d5;s3;s6d10;s10d16;s7d8;s9s14;;s16;;;s23;s24;s15;d11s13;s12d21;d20s21;s18s21;s17s27;;s19;s25;s26;s27d33s35s36;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;s34;/rC:-.8675,.4975,0;;5.1971,3.009,0;.3485,3.639,0;.3486,5.374,0;4.3288,3.5052,0;-.6567,3.639,0;-.6566,5.374,0;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;-2.1643,4.5065,0;3.5961,5.5065,0;2.5961,6.5065,0;2.5961,5.5065,0;-1.3001,.2469,0;0,-.5,0;5.6293,3.2602,0;.5992,3.2063,0;.5992,5.8066,0;4.3281,4.0052,0;-.9054,3.2053,0;-.9054,5.8078,0;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;-2.4144,4.0735,0;
Duplicates	CHEMBL5186868_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186868_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186868_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186868_s0.sdf