CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188472_p7 (2530461)

Formula C₂₅H₃₄ClN₆O₂

MW 486.04

InChIKey FOPGPDSJULLECN-PVTSNAEXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.5093

PSA 95.04

MR 145.797

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.33347

PM7_Total_Energy_ev -5498.91666

PM7_Electronic_Energy_ev -53539.29873

PM7_Dipole_Debye 25.65928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.192

PM7_LUMO_Energy_ev -3.702

PM7_COSMO_Area_square_ang 480.85

PM7_COSMO_Volue_cubic_ang 596.47

PM7_Electron_Affinity_ev 3.702

PM7_Ionization_Energy_ev 11.192

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -7.447

PM7_Electronigativity_ev 7.447

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 7.404246862483311

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

SMILES c1cc(ccc1C(C(=O)N2CCN(C(C2)C)c3c4c(ncn3)NC(=O)CC4C)C[NH2+]C(C)C)Cl

Canonical_SMILES O=C1C[C@@H](C)c2c(N1)ncnc2N1CCN(C[C@H]1C)C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+]C(C)C

InChI 1/C25H33ClN6O2/c1-15(2)27-12-20(18-5-7-19(26)8-6-18)25(34)31-9-10-32(17(4)13-31)24-22-16(3)11-21(33)30-23(22)28-14-29-24/h5-8,14-17,20,27H,9-13H2,1-4H3,(H,28,29,30,33)/p+1/fC25H34ClN6O2/h27,30H/q+1

InChI_3D 1S/C25H33ClN6O2/c1-15(2)27-12-20(18-5-7-19(26)8-6-18)25(34)31-9-10-32(17(4)13-31)24-22-16(3)11-21(33)30-23(22)28-14-29-24/h5-8,14-17,20,27H,9-13H2,1-4H3,(H,28,29,30,33)/p+1/t16-,17-,20-/m1/s1

AuxInfo 1/1/N:21,22,19,20,1,2,3,4,15,14,13,23,16,5,25,17,18,7,8,24,11,6,9,10,12,34,31,26,27,28,30,29,32,33/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;s14;;s6s13;s16;s17;s18;;;;s7s12s23;s21s22;d5s9;s5d10;s9s11;s10s14s18;s12s15s16;s23s25;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s28;s31;s31;/rC:.6393,7.144,0;-.2282,8.6465,0;1.5098,7.6466,0;.6423,9.1491,0;-3.4748,-.0022,0;-1.739,1.0035,0;-.2253,7.6465,0;1.5157,8.6517,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.6069,6.2715,0;-.0013,1.0057,0;-1.7395,3.7688,0;-1.7395,4.7739,0;-3.4743,4.7739,0;-.8736,1.5102,0;-3.4743,3.7688,0;.2492,2.8525,0;-4.0792,2.1267,0;-2.3748,9.8696,0;-4.1069,8.8696,0;-2.2409,7.6375,0;-1.7409,6.7715,0;-3.2409,9.3696,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6069,5.2715,0;-2.7409,8.5036,0;.866,-.5001,0;-3.4729,6.7715,0;2.3818,9.1517,0;.6385,6.644,0;-.6616,8.8959,0;1.9421,7.3953,0;.6408,9.6491,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-1.2473,3.8566,0;-1.5667,3.2996,0;-1.5694,5.2441,0;-1.247,4.6875,0;-3.9668,4.6875,0;-3.6444,5.2441,0;-1.1965,1.892,0;-3.9665,3.8566,0;-.1343,3.1733,0;.6327,2.5317,0;.57,3.236,0;-3.61,1.9538,0;-4.5483,2.2995,0;-4.252,1.6575,0;-2.6248,10.3026,0;-2.1248,9.4366,0;-1.9418,10.1196,0;-3.8569,8.4366,0;-4.3569,9.3026,0;-4.5399,8.6196,0;-2.6739,7.3875,0;-1.8079,7.8875,0;-1.4909,6.3385,0;-3.4909,9.8026,0;-.8711,-1.0011,0;-3.1739,8.2536,0;-2.3079,8.7536,0;

Duplicates CHEMBL5188472_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188472_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188472_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188472_p7.sdf

Formula	C₂₅H₃₄ClN₆O₂
MW	486.04
InChIKey	FOPGPDSJULLECN-PVTSNAEXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.5093
PSA	95.04
MR	145.797
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.33347
PM7_Total_Energy_ev	-5498.91666
PM7_Electronic_Energy_ev	-53539.29873
PM7_Dipole_Debye	25.65928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.192
PM7_LUMO_Energy_ev	-3.702
PM7_COSMO_Area_square_ang	480.85
PM7_COSMO_Volue_cubic_ang	596.47
PM7_Electron_Affinity_ev	3.702
PM7_Ionization_Energy_ev	11.192
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-7.447
PM7_Electronigativity_ev	7.447
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	7.404246862483311
OPENEYE_Name	[(2~{S})-2-(4-chlorophenyl)-3-[(3~{R},4~{S})-3-methyl-4-[(5~{R})-5-methyl-7-oxo-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxo-propyl]-isopropyl-ammonium
SMILES	c1cc(ccc1C(C(=O)N2CCN(C(C2)C)c3c4c(ncn3)NC(=O)CC4C)C[NH2+]C(C)C)Cl
Canonical_SMILES	O=C1C[C@@H](C)c2c(N1)ncnc2N1CCN(C[C@H]1C)C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+]C(C)C
InChI	1/C25H33ClN6O2/c1-15(2)27-12-20(18-5-7-19(26)8-6-18)25(34)31-9-10-32(17(4)13-31)24-22-16(3)11-21(33)30-23(22)28-14-29-24/h5-8,14-17,20,27H,9-13H2,1-4H3,(H,28,29,30,33)/p+1/fC25H34ClN6O2/h27,30H/q+1
InChI_3D	1S/C25H33ClN6O2/c1-15(2)27-12-20(18-5-7-19(26)8-6-18)25(34)31-9-10-32(17(4)13-31)24-22-16(3)11-21(33)30-23(22)28-14-29-24/h5-8,14-17,20,27H,9-13H2,1-4H3,(H,28,29,30,33)/p+1/t16-,17-,20-/m1/s1
AuxInfo	1/1/N:21,22,19,20,1,2,3,4,15,14,13,23,16,5,25,17,18,7,8,24,11,6,9,10,12,34,31,26,27,28,30,29,32,33/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;s14;;s6s13;s16;s17;s18;;;;s7s12s23;s21s22;d5s9;s5d10;s9s11;s10s14s18;s12s15s16;s23s25;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s28;s31;s31;/rC:.6393,7.144,0;-.2282,8.6465,0;1.5098,7.6466,0;.6423,9.1491,0;-3.4748,-.0022,0;-1.739,1.0035,0;-.2253,7.6465,0;1.5157,8.6517,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.6069,6.2715,0;-.0013,1.0057,0;-1.7395,3.7688,0;-1.7395,4.7739,0;-3.4743,4.7739,0;-.8736,1.5102,0;-3.4743,3.7688,0;.2492,2.8525,0;-4.0792,2.1267,0;-2.3748,9.8696,0;-4.1069,8.8696,0;-2.2409,7.6375,0;-1.7409,6.7715,0;-3.2409,9.3696,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6069,5.2715,0;-2.7409,8.5036,0;.866,-.5001,0;-3.4729,6.7715,0;2.3818,9.1517,0;.6385,6.644,0;-.6616,8.8959,0;1.9421,7.3953,0;.6408,9.6491,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-1.2473,3.8566,0;-1.5667,3.2996,0;-1.5694,5.2441,0;-1.247,4.6875,0;-3.9668,4.6875,0;-3.6444,5.2441,0;-1.1965,1.892,0;-3.9665,3.8566,0;-.1343,3.1733,0;.6327,2.5317,0;.57,3.236,0;-3.61,1.9538,0;-4.5483,2.2995,0;-4.252,1.6575,0;-2.6248,10.3026,0;-2.1248,9.4366,0;-1.9418,10.1196,0;-3.8569,8.4366,0;-4.3569,9.3026,0;-4.5399,8.6196,0;-2.6739,7.3875,0;-1.8079,7.8875,0;-1.4909,6.3385,0;-3.4909,9.8026,0;-.8711,-1.0011,0;-3.1739,8.2536,0;-2.3079,8.7536,0;
Duplicates	CHEMBL5188472_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188472_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188472_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188472_p7.sdf