CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194763_s0 (2537401)

Formula C₂₇H₃₀N₅O₃P

MW 503.54

InChIKey ZOCQVMHCHRYONH-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

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 1

XLogP3 0

XLogP 4.88

logP 7.1134

PSA 108.07

MR 143.627

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.56447

PM7_Total_Energy_ev -5714.2434

PM7_Electronic_Energy_ev -57073.99247

PM7_Dipole_Debye 3.07838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.983

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 462.92

PM7_COSMO_Volue_cubic_ang 609.52

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 7.983

PM7_Energy_Gap_ev 6.86

PM7_Global_Hardness_ev 3.43

PM7_Global_Softness_ev 0.2915451895043732

PM7_Chemical_Potential_ev -4.553

PM7_Electronigativity_ev 4.553

PM7_Back_Donation_Energy_ev -0.8575

PM7_Electrophilicity_ev 3.0218380466472303

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

SMILES c1ccc(cc1)C(Nc2ccc(c(c2)Nc3nccc(n3)c4cccnc4)C)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)([C@@H](c1ccccc1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)OCC

InChI 1/C27H30N5O3P/c1-4-34-36(33,35-5-2)26(21-10-7-6-8-11-21)30-23-14-13-20(3)25(18-23)32-27-29-17-15-24(31-27)22-12-9-16-28-19-22/h6-19,26,30H,4-5H2,1-3H3,(H,29,31,32)/f/h32H

InChI_3D 1S/C27H30N5O3P/c1-4-34-36(33,35-5-2)26(21-10-7-6-8-11-21)30-23-14-13-20(3)25(18-23)32-27-29-17-15-24(31-27)22-12-9-16-28-19-22/h6-19,26,30H,4-5H2,1-3H3,(H,29,31,32)/t26-/m0/s1

AuxInfo 1/1/N:23,24,22,25,26,1,2,3,4,6,7,5,8,9,10,12,13,11,14,17,16,15,18,20,19,27,21,28,29,32,30,31,33,34,35,36/E:(1,2)(4,5)(7,8)(10,11)(34,35)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;d8;;;s4;d10;;s5d14;d6s7;s8;s9d11;s11d17;s10s15;;s17;;;s23;s24;s16;d12s14;s13d21;d20s21;s19s21;s18s27;;s25;s26;s27d33s34s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;s32;/rC:-1.1643,4.5065,0;-.6669,3.639,0;-.6668,5.374,0;-.8675,.4975,0;;.3383,3.639,0;.3384,5.374,0;5.1971,3.009,0;4.3288,3.5052,0;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;1.7328,-.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;-1.6643,4.5065,0;-.9175,3.2064,0;-.9175,5.8067,0;-1.3001,.2469,0;0,-.5,0;.5871,3.2052,0;.5871,5.8077,0;5.6293,3.2602,0;4.3281,4.0052,0;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 CHEMBL5194763_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194763_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194763_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194763_s0.sdf

Formula	C₂₇H₃₀N₅O₃P
MW	503.54
InChIKey	ZOCQVMHCHRYONH-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
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	1
XLogP3	0
XLogP	4.88
logP	7.1134
PSA	108.07
MR	143.627
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.56447
PM7_Total_Energy_ev	-5714.2434
PM7_Electronic_Energy_ev	-57073.99247
PM7_Dipole_Debye	3.07838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.983
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	462.92
PM7_COSMO_Volue_cubic_ang	609.52
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	7.983
PM7_Energy_Gap_ev	6.86
PM7_Global_Hardness_ev	3.43
PM7_Global_Softness_ev	0.2915451895043732
PM7_Chemical_Potential_ev	-4.553
PM7_Electronigativity_ev	4.553
PM7_Back_Donation_Energy_ev	-0.8575
PM7_Electrophilicity_ev	3.0218380466472303
OPENEYE_Name	~{N}1-[(~{S})-diethoxyphosphoryl(phenyl)methyl]-4-methyl-~{N}3-[4-(3-pyridyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILES	c1ccc(cc1)C(Nc2ccc(c(c2)Nc3nccc(n3)c4cccnc4)C)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)([C@@H](c1ccccc1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)OCC
InChI	1/C27H30N5O3P/c1-4-34-36(33,35-5-2)26(21-10-7-6-8-11-21)30-23-14-13-20(3)25(18-23)32-27-29-17-15-24(31-27)22-12-9-16-28-19-22/h6-19,26,30H,4-5H2,1-3H3,(H,29,31,32)/f/h32H
InChI_3D	1S/C27H30N5O3P/c1-4-34-36(33,35-5-2)26(21-10-7-6-8-11-21)30-23-14-13-20(3)25(18-23)32-27-29-17-15-24(31-27)22-12-9-16-28-19-22/h6-19,26,30H,4-5H2,1-3H3,(H,29,31,32)/t26-/m0/s1
AuxInfo	1/1/N:23,24,22,25,26,1,2,3,4,6,7,5,8,9,10,12,13,11,14,17,16,15,18,20,19,27,21,28,29,32,30,31,33,34,35,36/E:(1,2)(4,5)(7,8)(10,11)(34,35)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;d8;;;s4;d10;;s5d14;d6s7;s8;s9d11;s11d17;s10s15;;s17;;;s23;s24;s16;d12s14;s13d21;d20s21;s19s21;s18s27;;s25;s26;s27d33s34s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;s32;/rC:-1.1643,4.5065,0;-.6669,3.639,0;-.6668,5.374,0;-.8675,.4975,0;;.3383,3.639,0;.3384,5.374,0;5.1971,3.009,0;4.3288,3.5052,0;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;1.7328,-.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;-1.6643,4.5065,0;-.9175,3.2064,0;-.9175,5.8067,0;-1.3001,.2469,0;0,-.5,0;.5871,3.2052,0;.5871,5.8077,0;5.6293,3.2602,0;4.3281,4.0052,0;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	CHEMBL5194763_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194763_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194763_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194763_s0.sdf