CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199265_s0 (2542226)

Formula C₂₅H₂₈N₅O₃PS

MW 509.56

InChIKey HGBNLKRWEZCKCA-SREBMQDQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

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 4.58

logP 7.1749

PSA 136.31

MR 141.504

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.14907

PM7_Total_Energy_ev -5618.06198

PM7_Electronic_Energy_ev -55259.74682

PM7_Dipole_Debye 2.93082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.009

PM7_LUMO_Energy_ev -1.154

PM7_COSMO_Area_square_ang 454.55

PM7_COSMO_Volue_cubic_ang 614.26

PM7_Electron_Affinity_ev 1.154

PM7_Ionization_Energy_ev 8.009

PM7_Energy_Gap_ev 6.855

PM7_Global_Hardness_ev 3.4275

PM7_Global_Softness_ev 0.29175784099197666

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -0.856875

PM7_Electrophilicity_ev 3.0620192924872356

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

SMILES c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(c4ccsc4)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)([C@@H](c1ccsc1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)OCC

InChI 1/C25H28N5O3PS/c1-4-32-34(31,33-5-2)24(20-11-14-35-17-20)28-21-9-8-18(3)23(15-21)30-25-27-13-10-22(29-25)19-7-6-12-26-16-19/h6-17,24,28H,4-5H2,1-3H3,(H,27,29,30)/f/h30H

InChI_3D 1S/C25H28N5O3PS/c1-4-32-34(31,33-5-2)24(20-11-14-35-17-20)28-21-9-8-18(3)23(15-21)30-25-27-13-10-22(29-25)19-7-6-12-26-16-19/h6-17,24,28H,4-5H2,1-3H3,(H,27,29,30)/t24-/m0/s1

AuxInfo 1/1/N:21,22,20,23,24,1,2,3,4,5,6,8,9,11,7,10,12,14,13,15,16,18,17,25,19,26,27,30,28,29,31,32,33,34,35/E:(1,2)(4,5)(32,33)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;d5;;d6;;s2d10;s3;s6d12;s4d7;s7d14;s5s13;;s14;;;s21;s22;s15;d8s10;s9d19;d18s19;s17s19;s16s25;;s23;s24;s25d31s32s33;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;s30;/rC:-.8675,.4975,0;;5.1971,3.009,0;4.3288,3.5052,0;1.7286,-1.0037,0;.2584,3.6956,0;3.4635,2.0013,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;-.6922,4.0059,0;.2583,5.3175,0;.8675,.4975,0;5.1985,2.0038,0;.8461,4.5065,0;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;-.6968,5.0063,0;-1.3001,.2469,0;0,-.5,0;5.6293,3.2602,0;4.3281,4.0052,0;1.2949,-1.2525,0;.4128,3.22,0;3.0301,1.7519,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;-1.0962,3.7114,0;.4129,5.793,0;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 CHEMBL5199265_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199265_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199265_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199265_s0.sdf

Formula	C₂₅H₂₈N₅O₃PS
MW	509.56
InChIKey	HGBNLKRWEZCKCA-SREBMQDQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
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	4.58
logP	7.1749
PSA	136.31
MR	141.504
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.14907
PM7_Total_Energy_ev	-5618.06198
PM7_Electronic_Energy_ev	-55259.74682
PM7_Dipole_Debye	2.93082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.009
PM7_LUMO_Energy_ev	-1.154
PM7_COSMO_Area_square_ang	454.55
PM7_COSMO_Volue_cubic_ang	614.26
PM7_Electron_Affinity_ev	1.154
PM7_Ionization_Energy_ev	8.009
PM7_Energy_Gap_ev	6.855
PM7_Global_Hardness_ev	3.4275
PM7_Global_Softness_ev	0.29175784099197666
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-0.856875
PM7_Electrophilicity_ev	3.0620192924872356
OPENEYE_Name	~{N}1-[(~{S})-diethoxyphosphoryl(3-thienyl)methyl]-4-methyl-~{N}3-[4-(3-pyridyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILES	c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(c4ccsc4)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)([C@@H](c1ccsc1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)OCC
InChI	1/C25H28N5O3PS/c1-4-32-34(31,33-5-2)24(20-11-14-35-17-20)28-21-9-8-18(3)23(15-21)30-25-27-13-10-22(29-25)19-7-6-12-26-16-19/h6-17,24,28H,4-5H2,1-3H3,(H,27,29,30)/f/h30H
InChI_3D	1S/C25H28N5O3PS/c1-4-32-34(31,33-5-2)24(20-11-14-35-17-20)28-21-9-8-18(3)23(15-21)30-25-27-13-10-22(29-25)19-7-6-12-26-16-19/h6-17,24,28H,4-5H2,1-3H3,(H,27,29,30)/t24-/m0/s1
AuxInfo	1/1/N:21,22,20,23,24,1,2,3,4,5,6,8,9,11,7,10,12,14,13,15,16,18,17,25,19,26,27,30,28,29,31,32,33,34,35/E:(1,2)(4,5)(32,33)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;d5;;d6;;s2d10;s3;s6d12;s4d7;s7d14;s5s13;;s14;;;s21;s22;s15;d8s10;s9d19;d18s19;s17s19;s16s25;;s23;s24;s25d31s32s33;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;s30;/rC:-.8675,.4975,0;;5.1971,3.009,0;4.3288,3.5052,0;1.7286,-1.0037,0;.2584,3.6956,0;3.4635,2.0013,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;-.6922,4.0059,0;.2583,5.3175,0;.8675,.4975,0;5.1985,2.0038,0;.8461,4.5065,0;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;-.6968,5.0063,0;-1.3001,.2469,0;0,-.5,0;5.6293,3.2602,0;4.3281,4.0052,0;1.2949,-1.2525,0;.4128,3.22,0;3.0301,1.7519,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;-1.0962,3.7114,0;.4129,5.793,0;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	CHEMBL5199265_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199265_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199265_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199265_s0.sdf