CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187508_p7 (2529431)

Formula C₂₂H₂₆ClN₆O₂

MW 441.94

InChIKey ODXLOWHHBMQSMU-RYIJWTJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 1.5318

PSA 106.07

MR 129.168

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.25353

PM7_Total_Energy_ev -5020.54445

PM7_Electronic_Energy_ev -45493.70963

PM7_Dipole_Debye 28.27451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.385

PM7_LUMO_Energy_ev -3.839

PM7_COSMO_Area_square_ang 419.01

PM7_COSMO_Volue_cubic_ang 517.86

PM7_Electron_Affinity_ev 3.839

PM7_Ionization_Energy_ev 11.385

PM7_Energy_Gap_ev 7.546

PM7_Global_Hardness_ev 3.773

PM7_Global_Softness_ev 0.26504108136761195

PM7_Chemical_Potential_ev -7.612

PM7_Electronigativity_ev 7.612

PM7_Back_Donation_Energy_ev -0.94325

PM7_Electrophilicity_ev 7.678577259475219

OPENEYE_Name [(2~{S})-2-(4-chlorophenyl)-3-[(1~{R},5~{R},6~{S})-5-[(5~{R})-5-methyl-7-oxo-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxo-propyl]ammonium

SMILES c1cc(ccc1C(C(=O)N2CCN(C3C2C3)c4c5c(ncn4)NC(=O)CC5C)C[NH3+])Cl

Canonical_SMILES [NH3+]C[C@@H](C(=O)N1CCN([C@@H]2[C@H]1C2)c1ncnc2c1[C@H](C)CC(=O)N2)c1ccc(cc1)Cl

InChI 1/C22H25ClN6O2/c1-12-8-18(30)27-20-19(12)21(26-11-25-20)28-6-7-29(17-9-16(17)28)22(31)15(10-24)13-2-4-14(23)5-3-13/h2-5,11-12,15-17H,6-10,24H2,1H3,(H,25,26,27,30)/p+1/fC22H26ClN6O2/h24,27H/q+1

InChI_3D 1S/C22H25ClN6O2/c1-12-8-18(30)27-20-19(12)21(26-11-25-20)28-6-7-29(17-9-16(17)28)22(31)15(10-24)13-2-4-14(23)5-3-13/h2-5,11-12,15-17H,6-10,24H2,1H3,(H,25,26,27,30)/p+1/t12-,15-,16+,17-/m1/s1

AuxInfo 1/1/N:20,1,2,3,4,15,16,13,14,21,5,17,7,8,22,18,19,11,6,9,10,12,31,28,23,24,25,26,27,29,30/E:(2,3)(4,5)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;;s15;s6s13;s14;s14s18;s17;;s7s12s21;d5s9;s5d10;s9s11;s10s15s18;s12s16s19;s21;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s25;s28;s28;s28;/rC:.6427,7.1381,0;-.222,8.6423,0;1.5142,7.6391,0;.6495,9.1433,0;-3.4748,-.0022,0;-1.739,1.0035,0;-.2209,7.6423,0;1.522,8.6442,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.605,6.2717,0;-.0013,1.0057,0;-.8726,4.2694,0;-3.4744,3.769,0;-3.4744,4.7742,0;-.8736,1.5102,0;-1.7394,3.769,0;-1.7394,4.7699,0;-1.5193,2.2738,0;-2.2365,7.637,0;-1.7381,6.7701,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6069,5.2717,0;-2.7349,8.504,0;.866,-.5001,0;-3.4701,6.7733,0;2.389,9.1426,0;.6411,6.6381,0;-.6549,8.8925,0;1.946,7.387,0;.649,9.6433,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-.5512,3.8863,0;-.5512,4.6524,0;-3.9666,3.8568,0;-3.6473,3.2998,0;-3.6445,5.2444,0;-3.9669,4.6879,0;-.5528,1.8937,0;-2.1732,4.0177,0;-1.4892,5.2028,0;-1.1375,2.5966,0;-1.9011,1.9509,0;-1.8422,2.6556,0;-1.803,7.8862,0;-2.6699,7.3878,0;-1.4889,6.3366,0;-.8711,-1.0011,0;-2.3014,8.7532,0;-3.1683,8.2548,0;-2.9841,8.9375,0;

Duplicates CHEMBL5187508_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187508_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187508_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187508_p7.sdf

Formula	C₂₂H₂₆ClN₆O₂
MW	441.94
InChIKey	ODXLOWHHBMQSMU-RYIJWTJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	1.5318
PSA	106.07
MR	129.168
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.25353
PM7_Total_Energy_ev	-5020.54445
PM7_Electronic_Energy_ev	-45493.70963
PM7_Dipole_Debye	28.27451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.385
PM7_LUMO_Energy_ev	-3.839
PM7_COSMO_Area_square_ang	419.01
PM7_COSMO_Volue_cubic_ang	517.86
PM7_Electron_Affinity_ev	3.839
PM7_Ionization_Energy_ev	11.385
PM7_Energy_Gap_ev	7.546
PM7_Global_Hardness_ev	3.773
PM7_Global_Softness_ev	0.26504108136761195
PM7_Chemical_Potential_ev	-7.612
PM7_Electronigativity_ev	7.612
PM7_Back_Donation_Energy_ev	-0.94325
PM7_Electrophilicity_ev	7.678577259475219
OPENEYE_Name	[(2~{S})-2-(4-chlorophenyl)-3-[(1~{R},5~{R},6~{S})-5-[(5~{R})-5-methyl-7-oxo-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxo-propyl]ammonium
SMILES	c1cc(ccc1C(C(=O)N2CCN(C3C2C3)c4c5c(ncn4)NC(=O)CC5C)C[NH3+])Cl
Canonical_SMILES	[NH3+]C[C@@H](C(=O)N1CCN([C@@H]2[C@H]1C2)c1ncnc2c1[C@H](C)CC(=O)N2)c1ccc(cc1)Cl
InChI	1/C22H25ClN6O2/c1-12-8-18(30)27-20-19(12)21(26-11-25-20)28-6-7-29(17-9-16(17)28)22(31)15(10-24)13-2-4-14(23)5-3-13/h2-5,11-12,15-17H,6-10,24H2,1H3,(H,25,26,27,30)/p+1/fC22H26ClN6O2/h24,27H/q+1
InChI_3D	1S/C22H25ClN6O2/c1-12-8-18(30)27-20-19(12)21(26-11-25-20)28-6-7-29(17-9-16(17)28)22(31)15(10-24)13-2-4-14(23)5-3-13/h2-5,11-12,15-17H,6-10,24H2,1H3,(H,25,26,27,30)/p+1/t12-,15-,16+,17-/m1/s1
AuxInfo	1/1/N:20,1,2,3,4,15,16,13,14,21,5,17,7,8,22,18,19,11,6,9,10,12,31,28,23,24,25,26,27,29,30/E:(2,3)(4,5)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;;s15;s6s13;s14;s14s18;s17;;s7s12s21;d5s9;s5d10;s9s11;s10s15s18;s12s16s19;s21;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s25;s28;s28;s28;/rC:.6427,7.1381,0;-.222,8.6423,0;1.5142,7.6391,0;.6495,9.1433,0;-3.4748,-.0022,0;-1.739,1.0035,0;-.2209,7.6423,0;1.522,8.6442,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.605,6.2717,0;-.0013,1.0057,0;-.8726,4.2694,0;-3.4744,3.769,0;-3.4744,4.7742,0;-.8736,1.5102,0;-1.7394,3.769,0;-1.7394,4.7699,0;-1.5193,2.2738,0;-2.2365,7.637,0;-1.7381,6.7701,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6069,5.2717,0;-2.7349,8.504,0;.866,-.5001,0;-3.4701,6.7733,0;2.389,9.1426,0;.6411,6.6381,0;-.6549,8.8925,0;1.946,7.387,0;.649,9.6433,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-.5512,3.8863,0;-.5512,4.6524,0;-3.9666,3.8568,0;-3.6473,3.2998,0;-3.6445,5.2444,0;-3.9669,4.6879,0;-.5528,1.8937,0;-2.1732,4.0177,0;-1.4892,5.2028,0;-1.1375,2.5966,0;-1.9011,1.9509,0;-1.8422,2.6556,0;-1.803,7.8862,0;-2.6699,7.3878,0;-1.4889,6.3366,0;-.8711,-1.0011,0;-2.3014,8.7532,0;-3.1683,8.2548,0;-2.9841,8.9375,0;
Duplicates	CHEMBL5187508_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187508_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187508_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187508_p7.sdf