CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188744_p7 (2530739)

Formula C₂₁H₂₇Cl₂N₄O₃

MW 454.38

InChIKey VMNOPIDKXIGZRL-LVJQVQNPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 2.0208

PSA 95.23

MR 122.301

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.69744

PM7_Total_Energy_ev -5101.61571

PM7_Electronic_Energy_ev -46198.88401

PM7_Dipole_Debye 22.94544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.27

PM7_LUMO_Energy_ev -3.655

PM7_COSMO_Area_square_ang 414.42

PM7_COSMO_Volue_cubic_ang 517.36

PM7_Electron_Affinity_ev 3.655

PM7_Ionization_Energy_ev 11.27

PM7_Energy_Gap_ev 7.615

PM7_Global_Hardness_ev 3.8075

PM7_Global_Softness_ev 0.262639527248851

PM7_Chemical_Potential_ev -7.4625

PM7_Electronigativity_ev 7.4625

PM7_Back_Donation_Energy_ev -0.951875

PM7_Electrophilicity_ev 7.31305400525279

OPENEYE_Name [(3~{S},4~{S})-8-[1-(2,3-dichlorophenyl)-5-(hydroxymethyl)-2-methyl-6-oxo-pyrimidin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]ammonium

SMILES c1cc(c(c(c1)Cl)Cl)n2c(=O)c(c(nc2C)N3CCC4(CC3)COC(C4[NH3+])C)CO

Canonical_SMILES OCc1c(nc(n(c1=O)c1cccc(c1Cl)Cl)C)N1CCC2(CC1)CO[C@H]([C@H]2[NH3+])C

InChI 1/C21H26Cl2N4O3/c1-12-18(24)21(11-30-12)6-8-26(9-7-21)19-14(10-28)20(29)27(13(2)25-19)16-5-3-4-15(22)17(16)23/h3-5,12,18,28H,6-11,24H2,1-2H3/p+1/fC21H27Cl2N4O3/h24H/q+1

InChI_3D 1S/C21H26Cl2N4O3/c1-12-18(24)21(11-30-12)6-8-26(9-7-21)19-14(10-28)20(29)27(13(2)25-19)16-5-3-4-15(22)17(16)23/h3-5,12,18,28H,6-11,24H2,1-2H3/p+1/t12-,18+/m0/s1

AuxInfo 1/1/N:20,19,1,3,2,11,12,13,14,21,15,17,10,7,5,4,6,16,8,9,18,29,30,25,22,24,23,28,26,27/E:(6,7)(8,9)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;;;s16;s11s12s15s16;s10;s17;s7;s8d10;s4s9s10;s8s13s14;s16;d9;s15s17;s21;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s25;s25;s28;s25;/rC:-6.259,-.8808,0;-5.259,-.8794,0;-6.7653,-.0184,0;-4.7602,-.0066,0;-6.2665,.8543,0;-5.2614,.8646,0;-1.4988,.8653,0;-1,-.0014,0;-2.5039,.8639,0;-2.5015,-.8709,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;2.6088,.8144,0;3.57,.5074,0;2.0197,-.0049,0;-2.9978,-1.7391,0;5.3113,.3331,0;-.6238,2.3809,0;-1.4964,-.8695,0;-3.0102,-.0042,0;;3.3126,2.4166,0;-3.0026,1.7307,0;3.575,-.5016,0;-.1238,3.2469,0;-6.7728,1.7167,0;-4.7652,1.7328,0;-6.5072,-1.3149,0;-5.0078,-1.3116,0;-7.2653,-.0213,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;3.6715,.997,0;-3.4318,-1.4909,0;-2.5637,-1.9872,0;-3.2459,-2.1731,0;5.3611,.8306,0;5.2615,-.1644,0;5.8088,.2833,0;-.1908,2.1309,0;-1.0568,2.6309,0;3.7704,2.2155,0;2.8548,2.6177,0;.3762,3.2469,0;3.5137,2.8744,0;

Duplicates CHEMBL5188744_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188744_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188744_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188744_p7.sdf

Formula	C₂₁H₂₇Cl₂N₄O₃
MW	454.38
InChIKey	VMNOPIDKXIGZRL-LVJQVQNPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	2.0208
PSA	95.23
MR	122.301
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.69744
PM7_Total_Energy_ev	-5101.61571
PM7_Electronic_Energy_ev	-46198.88401
PM7_Dipole_Debye	22.94544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.27
PM7_LUMO_Energy_ev	-3.655
PM7_COSMO_Area_square_ang	414.42
PM7_COSMO_Volue_cubic_ang	517.36
PM7_Electron_Affinity_ev	3.655
PM7_Ionization_Energy_ev	11.27
PM7_Energy_Gap_ev	7.615
PM7_Global_Hardness_ev	3.8075
PM7_Global_Softness_ev	0.262639527248851
PM7_Chemical_Potential_ev	-7.4625
PM7_Electronigativity_ev	7.4625
PM7_Back_Donation_Energy_ev	-0.951875
PM7_Electrophilicity_ev	7.31305400525279
OPENEYE_Name	[(3~{S},4~{S})-8-[1-(2,3-dichlorophenyl)-5-(hydroxymethyl)-2-methyl-6-oxo-pyrimidin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]ammonium
SMILES	c1cc(c(c(c1)Cl)Cl)n2c(=O)c(c(nc2C)N3CCC4(CC3)COC(C4[NH3+])C)CO
Canonical_SMILES	OCc1c(nc(n(c1=O)c1cccc(c1Cl)Cl)C)N1CCC2(CC1)CO[C@H]([C@H]2[NH3+])C
InChI	1/C21H26Cl2N4O3/c1-12-18(24)21(11-30-12)6-8-26(9-7-21)19-14(10-28)20(29)27(13(2)25-19)16-5-3-4-15(22)17(16)23/h3-5,12,18,28H,6-11,24H2,1-2H3/p+1/fC21H27Cl2N4O3/h24H/q+1
InChI_3D	1S/C21H26Cl2N4O3/c1-12-18(24)21(11-30-12)6-8-26(9-7-21)19-14(10-28)20(29)27(13(2)25-19)16-5-3-4-15(22)17(16)23/h3-5,12,18,28H,6-11,24H2,1-2H3/p+1/t12-,18+/m0/s1
AuxInfo	1/1/N:20,19,1,3,2,11,12,13,14,21,15,17,10,7,5,4,6,16,8,9,18,29,30,25,22,24,23,28,26,27/E:(6,7)(8,9)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;;;s16;s11s12s15s16;s10;s17;s7;s8d10;s4s9s10;s8s13s14;s16;d9;s15s17;s21;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s25;s25;s28;s25;/rC:-6.259,-.8808,0;-5.259,-.8794,0;-6.7653,-.0184,0;-4.7602,-.0066,0;-6.2665,.8543,0;-5.2614,.8646,0;-1.4988,.8653,0;-1,-.0014,0;-2.5039,.8639,0;-2.5015,-.8709,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;2.6088,.8144,0;3.57,.5074,0;2.0197,-.0049,0;-2.9978,-1.7391,0;5.3113,.3331,0;-.6238,2.3809,0;-1.4964,-.8695,0;-3.0102,-.0042,0;;3.3126,2.4166,0;-3.0026,1.7307,0;3.575,-.5016,0;-.1238,3.2469,0;-6.7728,1.7167,0;-4.7652,1.7328,0;-6.5072,-1.3149,0;-5.0078,-1.3116,0;-7.2653,-.0213,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;3.6715,.997,0;-3.4318,-1.4909,0;-2.5637,-1.9872,0;-3.2459,-2.1731,0;5.3611,.8306,0;5.2615,-.1644,0;5.8088,.2833,0;-.1908,2.1309,0;-1.0568,2.6309,0;3.7704,2.2155,0;2.8548,2.6177,0;.3762,3.2469,0;3.5137,2.8744,0;
Duplicates	CHEMBL5188744_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188744_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188744_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188744_p7.sdf