CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188931_p7 (2530942)

Formula C₂₀H₂₄Cl₃N₄O₂

MW 458.79

InChIKey IHKHKMXWPFOHFR-JOGQUVRNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 3.1819

PSA 75

MR 121.183

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.50977

PM7_Total_Energy_ev -4909.8046

PM7_Electronic_Energy_ev -43297.27725

PM7_Dipole_Debye 20.61834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.2

PM7_LUMO_Energy_ev -3.679

PM7_COSMO_Area_square_ang 399.16

PM7_COSMO_Volue_cubic_ang 505.89

PM7_Electron_Affinity_ev 3.679

PM7_Ionization_Energy_ev 11.2

PM7_Energy_Gap_ev 7.521

PM7_Global_Hardness_ev 3.7605

PM7_Global_Softness_ev 0.26592208482914503

PM7_Chemical_Potential_ev -7.4395

PM7_Electronigativity_ev 7.4395

PM7_Back_Donation_Energy_ev -0.940125

PM7_Electrophilicity_ev 7.358883160483979

OPENEYE_Name [(3~{S},4~{S})-8-[5-chloro-1-(2,3-dichlorophenyl)-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)Cl

Canonical_SMILES [NH3+][C@@H]1[C@H](C)OCC21CCN(CC2)c1nc(C)n(c(=O)c1Cl)c1cccc(c1Cl)Cl

InChI 1/C20H23Cl3N4O2/c1-11-17(24)20(10-29-11)6-8-26(9-7-20)18-16(23)19(28)27(12(2)25-18)14-5-3-4-13(21)15(14)22/h3-5,11,17H,6-10,24H2,1-2H3/p+1/fC20H24Cl3N4O2/h24H/q+1

InChI_3D 1S/C20H23Cl3N4O2/c1-11-17(24)20(10-29-11)6-8-26(9-7-20)18-16(23)19(28)27(12(2)25-18)14-5-3-4-13(21)15(14)22/h3-5,11,17H,6-10,24H2,1-2H3/p+1/t11-,17+/m0/s1

AuxInfo 1/1/N:20,19,1,3,2,11,12,13,14,15,17,10,5,4,6,7,16,8,9,18,27,28,29,24,21,23,22,25,26/E:(6,7)(8,9)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNN+OOClClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;;;s16;s11s12s15s16;s10;s17;s8d10;s4s9s10;s8s13s14;s16;d9;s15s17;s5;s6;s7;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s24;s24;s24;/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;-1.4964,-.8695,0;-3.0102,-.0042,0;;3.3126,2.4166,0;-3.0026,1.7307,0;3.575,-.5016,0;-6.7728,1.7167,0;-4.7652,1.7328,0;-.9988,1.7313,0;-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;3.7704,2.2155,0;2.8548,2.6177,0;3.5137,2.8744,0;

Duplicates CHEMBL5188931_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188931_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188931_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188931_p7.sdf

Formula	C₂₀H₂₄Cl₃N₄O₂
MW	458.79
InChIKey	IHKHKMXWPFOHFR-JOGQUVRNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	3.1819
PSA	75
MR	121.183
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.50977
PM7_Total_Energy_ev	-4909.8046
PM7_Electronic_Energy_ev	-43297.27725
PM7_Dipole_Debye	20.61834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.2
PM7_LUMO_Energy_ev	-3.679
PM7_COSMO_Area_square_ang	399.16
PM7_COSMO_Volue_cubic_ang	505.89
PM7_Electron_Affinity_ev	3.679
PM7_Ionization_Energy_ev	11.2
PM7_Energy_Gap_ev	7.521
PM7_Global_Hardness_ev	3.7605
PM7_Global_Softness_ev	0.26592208482914503
PM7_Chemical_Potential_ev	-7.4395
PM7_Electronigativity_ev	7.4395
PM7_Back_Donation_Energy_ev	-0.940125
PM7_Electrophilicity_ev	7.358883160483979
OPENEYE_Name	[(3~{S},4~{S})-8-[5-chloro-1-(2,3-dichlorophenyl)-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)Cl
Canonical_SMILES	[NH3+][C@@H]1[C@H](C)OCC21CCN(CC2)c1nc(C)n(c(=O)c1Cl)c1cccc(c1Cl)Cl
InChI	1/C20H23Cl3N4O2/c1-11-17(24)20(10-29-11)6-8-26(9-7-20)18-16(23)19(28)27(12(2)25-18)14-5-3-4-13(21)15(14)22/h3-5,11,17H,6-10,24H2,1-2H3/p+1/fC20H24Cl3N4O2/h24H/q+1
InChI_3D	1S/C20H23Cl3N4O2/c1-11-17(24)20(10-29-11)6-8-26(9-7-20)18-16(23)19(28)27(12(2)25-18)14-5-3-4-13(21)15(14)22/h3-5,11,17H,6-10,24H2,1-2H3/p+1/t11-,17+/m0/s1
AuxInfo	1/1/N:20,19,1,3,2,11,12,13,14,15,17,10,5,4,6,7,16,8,9,18,27,28,29,24,21,23,22,25,26/E:(6,7)(8,9)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNN+OOClClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;;;s16;s11s12s15s16;s10;s17;s8d10;s4s9s10;s8s13s14;s16;d9;s15s17;s5;s6;s7;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s24;s24;s24;/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;-1.4964,-.8695,0;-3.0102,-.0042,0;;3.3126,2.4166,0;-3.0026,1.7307,0;3.575,-.5016,0;-6.7728,1.7167,0;-4.7652,1.7328,0;-.9988,1.7313,0;-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;3.7704,2.2155,0;2.8548,2.6177,0;3.5137,2.8744,0;
Duplicates	CHEMBL5188931_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188931_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188931_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188931_p7.sdf