CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187546_m2_s0_p7 (2529470)

Formula C₂₄H₃₂ClN₆O₂

MW 472.01

InChIKey KJYUOIUFXMFLLE-YJHXVKMINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

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 1.85

logP 1.8058

PSA 95.04

MR 140.99

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.10698

PM7_Total_Energy_ev -5348.97013

PM7_Electronic_Energy_ev -50630.92355

PM7_Dipole_Debye 27.23688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.252

PM7_LUMO_Energy_ev -3.636

PM7_COSMO_Area_square_ang 462.02

PM7_COSMO_Volue_cubic_ang 567.18

PM7_Electron_Affinity_ev 3.636

PM7_Ionization_Energy_ev 11.252

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -7.444

PM7_Electronigativity_ev 7.444

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 7.275884453781512

OPENEYE_Name [(2~{S})-2-(4-chlorophenyl)-3-[4-[(6~{R})-6-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(CC2)c3c4c(ncn3)NC(=O)C(C4)C)C[NH2+]C(C)C)Cl

Canonical_SMILES O=C1Nc2ncnc(c2C[C@H]1C)N1CCN(CC1)C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+]C(C)C

InChI 1/C24H31ClN6O2/c1-15(2)26-13-20(17-4-6-18(25)7-5-17)24(33)31-10-8-30(9-11-31)22-19-12-16(3)23(32)29-21(19)27-14-28-22/h4-7,14-16,20,26H,8-13H2,1-3H3,(H,27,28,29,32)/p+1/fC24H32ClN6O2/h26,29H/q+1

InChI_3D 1S/C24H31ClN6O2/c1-15(2)26-13-20(17-4-6-18(25)7-5-17)24(33)31-10-8-30(9-11-31)22-19-12-16(3)23(32)29-21(19)27-14-28-22/h4-7,14-16,20,26H,8-13H2,1-3H3,(H,27,28,29,32)/p+1/t16-,20-/m1/s1

AuxInfo 1/1/N:20,21,19,1,2,3,4,14,15,16,17,13,22,5,24,18,7,8,6,23,9,10,11,12,33,30,25,26,27,28,29,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s6;;;s14;s15;s11s13;s18;;;;s7s12s22;s20s21;d5s9;s5d10;s9s11;s10s14s15;s12s16s17;s22s24;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s27;s30;s30;/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;-.8736,1.5102,0;-1.7395,3.7589,0;-3.4743,3.7589,0;-1.7395,4.764,0;-3.4743,4.764,0;-.0013,1.0057,0;1.7223,.7029,0;-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;-1.1965,1.892,0;-.5528,1.8937,0;-1.5694,3.2887,0;-1.247,3.8453,0;-3.9668,3.8453,0;-3.6444,3.2887,0;-1.2473,4.6762,0;-1.5667,5.2332,0;-3.6471,5.2332,0;-3.9665,4.6762,0;.1697,1.4755,0;1.8088,1.1953,0;1.6358,.2104,0;2.2148,.6163,0;-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 CHEMBL5187546_m2_s0_p7;CHEMBL5194492_p7;CHEMBL5198109_p7;CHEMBL5221830_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187546_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187546_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187546_m2_s0_p7.sdf

Formula	C₂₄H₃₂ClN₆O₂
MW	472.01
InChIKey	KJYUOIUFXMFLLE-YJHXVKMINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
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	1.85
logP	1.8058
PSA	95.04
MR	140.99
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.10698
PM7_Total_Energy_ev	-5348.97013
PM7_Electronic_Energy_ev	-50630.92355
PM7_Dipole_Debye	27.23688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.252
PM7_LUMO_Energy_ev	-3.636
PM7_COSMO_Area_square_ang	462.02
PM7_COSMO_Volue_cubic_ang	567.18
PM7_Electron_Affinity_ev	3.636
PM7_Ionization_Energy_ev	11.252
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-7.444
PM7_Electronigativity_ev	7.444
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	7.275884453781512
OPENEYE_Name	[(2~{S})-2-(4-chlorophenyl)-3-[4-[(6~{R})-6-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(CC2)c3c4c(ncn3)NC(=O)C(C4)C)C[NH2+]C(C)C)Cl
Canonical_SMILES	O=C1Nc2ncnc(c2C[C@H]1C)N1CCN(CC1)C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+]C(C)C
InChI	1/C24H31ClN6O2/c1-15(2)26-13-20(17-4-6-18(25)7-5-17)24(33)31-10-8-30(9-11-31)22-19-12-16(3)23(32)29-21(19)27-14-28-22/h4-7,14-16,20,26H,8-13H2,1-3H3,(H,27,28,29,32)/p+1/fC24H32ClN6O2/h26,29H/q+1
InChI_3D	1S/C24H31ClN6O2/c1-15(2)26-13-20(17-4-6-18(25)7-5-17)24(33)31-10-8-30(9-11-31)22-19-12-16(3)23(32)29-21(19)27-14-28-22/h4-7,14-16,20,26H,8-13H2,1-3H3,(H,27,28,29,32)/p+1/t16-,20-/m1/s1
AuxInfo	1/1/N:20,21,19,1,2,3,4,14,15,16,17,13,22,5,24,18,7,8,6,23,9,10,11,12,33,30,25,26,27,28,29,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s6;;;s14;s15;s11s13;s18;;;;s7s12s22;s20s21;d5s9;s5d10;s9s11;s10s14s15;s12s16s17;s22s24;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s27;s30;s30;/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;-.8736,1.5102,0;-1.7395,3.7589,0;-3.4743,3.7589,0;-1.7395,4.764,0;-3.4743,4.764,0;-.0013,1.0057,0;1.7223,.7029,0;-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;-1.1965,1.892,0;-.5528,1.8937,0;-1.5694,3.2887,0;-1.247,3.8453,0;-3.9668,3.8453,0;-3.6444,3.2887,0;-1.2473,4.6762,0;-1.5667,5.2332,0;-3.6471,5.2332,0;-3.9665,4.6762,0;.1697,1.4755,0;1.8088,1.1953,0;1.6358,.2104,0;2.2148,.6163,0;-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	CHEMBL5187546_m2_s0_p7;CHEMBL5194492_p7;CHEMBL5198109_p7;CHEMBL5221830_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187546_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187546_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187546_m2_s0_p7.sdf