CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193325_p7 (2535815)

Formula C₂₉H₃₈ClN₆O₃

MW 554.11

InChIKey WZXPKDANYCNRFJ-HIEHKMAUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.55

logP 2.8109

PSA 104.27

MR 161.882

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.43843

PM7_Total_Energy_ev -6338.3717

PM7_Electronic_Energy_ev -65579.81931

PM7_Dipole_Debye 23.27383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.252

PM7_LUMO_Energy_ev -3.422

PM7_COSMO_Area_square_ang 519.3

PM7_COSMO_Volue_cubic_ang 669.13

PM7_Electron_Affinity_ev 3.422

PM7_Ionization_Energy_ev 11.252

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -7.337

PM7_Electronigativity_ev 7.337

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 6.875040740740741

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]-(4-methoxycyclohexyl)ammonium

SMILES c1cc(ccc1C(C(=O)N2CCN(C3C2C3)c4c5c(ncn4)NC(=O)CC5C)C[NH2+]C6CCC(CC6)OC)Cl

Canonical_SMILES CO[C@@H]1CC[C@@H](CC1)[NH2+]C[C@@H](C(=O)N1CCN([C@@H]2[C@H]1C2)c1ncnc2c1[C@H](C)CC(=O)N2)c1ccc(cc1)Cl

InChI 1/C29H37ClN6O3/c1-17-13-25(37)34-27-26(17)28(33-16-32-27)35-11-12-36(24-14-23(24)35)29(38)22(18-3-5-19(30)6-4-18)15-31-20-7-9-21(39-2)10-8-20/h3-6,16-17,20-24,31H,7-15H2,1-2H3,(H,32,33,34,37)/p+1/fC29H38ClN6O3/h31,34H/q+1

InChI_3D 1S/C29H37ClN6O3/c1-17-13-25(37)34-27-26(17)28(33-16-32-27)35-11-12-36(24-14-23(24)35)29(38)22(18-3-5-19(30)6-4-18)15-31-20-7-9-21(39-2)10-8-20/h3-6,16-17,20-24,31H,7-15H2,1-2H3,(H,32,33,34,37)/p+1/t17-,20-,21+,22-,23+,24-/m1/s1

AuxInfo 1/1/N:26,27,1,2,3,4,14,15,16,17,19,20,13,18,28,5,21,7,8,24,25,29,22,23,11,6,9,10,12,39,35,30,31,32,33,34,36,37,38/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;;s14;s15;;;s19;s6s13;s18;s18s22;s14s15;s16s17;s21;;;s7s12s28;d5s9;s5d10;s9s11;s10s19s22;s12s20s23;s24s28;d11;d12;s25s27;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s32;s35;s35;/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;-3.775,11.007,0;-4.3731,9.3783,0;-4.7186,11.3535,0;-5.3167,9.7248,0;-.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;-3.607,10.0212,0;-5.4942,10.7141,0;-1.5193,2.2738,0;-6.8578,13.1022,0;-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;-6.362,12.2338,0;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;-3.2751,11.0046,0;-3.6864,11.4991,0;-4.6239,8.9458,0;-3.9903,9.0566,0;-4.4666,11.7853,0;-5.0995,11.6774,0;-5.8167,9.7242,0;-5.4039,9.2324,0;-.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;-3.1365,10.1904,0;-5.9642,10.5435,0;-1.1375,2.5966,0;-1.9011,1.9509,0;-1.8422,2.6556,0;-6.4236,13.3502,0;-7.292,12.8543,0;-7.1057,13.5364,0;-1.803,7.8862,0;-2.6699,7.3878,0;-1.4889,6.3366,0;-.8711,-1.0011,0;-3.1683,8.2548,0;-2.3014,8.7532,0;

Duplicates CHEMBL5193325_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193325_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193325_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193325_p7.sdf

Formula	C₂₉H₃₈ClN₆O₃
MW	554.11
InChIKey	WZXPKDANYCNRFJ-HIEHKMAUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.55
logP	2.8109
PSA	104.27
MR	161.882
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.43843
PM7_Total_Energy_ev	-6338.3717
PM7_Electronic_Energy_ev	-65579.81931
PM7_Dipole_Debye	23.27383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.252
PM7_LUMO_Energy_ev	-3.422
PM7_COSMO_Area_square_ang	519.3
PM7_COSMO_Volue_cubic_ang	669.13
PM7_Electron_Affinity_ev	3.422
PM7_Ionization_Energy_ev	11.252
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-7.337
PM7_Electronigativity_ev	7.337
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	6.875040740740741
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]-(4-methoxycyclohexyl)ammonium
SMILES	c1cc(ccc1C(C(=O)N2CCN(C3C2C3)c4c5c(ncn4)NC(=O)CC5C)C[NH2+]C6CCC(CC6)OC)Cl
Canonical_SMILES	CO[C@@H]1CC[C@@H](CC1)[NH2+]C[C@@H](C(=O)N1CCN([C@@H]2[C@H]1C2)c1ncnc2c1[C@H](C)CC(=O)N2)c1ccc(cc1)Cl
InChI	1/C29H37ClN6O3/c1-17-13-25(37)34-27-26(17)28(33-16-32-27)35-11-12-36(24-14-23(24)35)29(38)22(18-3-5-19(30)6-4-18)15-31-20-7-9-21(39-2)10-8-20/h3-6,16-17,20-24,31H,7-15H2,1-2H3,(H,32,33,34,37)/p+1/fC29H38ClN6O3/h31,34H/q+1
InChI_3D	1S/C29H37ClN6O3/c1-17-13-25(37)34-27-26(17)28(33-16-32-27)35-11-12-36(24-14-23(24)35)29(38)22(18-3-5-19(30)6-4-18)15-31-20-7-9-21(39-2)10-8-20/h3-6,16-17,20-24,31H,7-15H2,1-2H3,(H,32,33,34,37)/p+1/t17-,20-,21+,22-,23+,24-/m1/s1
AuxInfo	1/1/N:26,27,1,2,3,4,14,15,16,17,19,20,13,18,28,5,21,7,8,24,25,29,22,23,11,6,9,10,12,39,35,30,31,32,33,34,36,37,38/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;;s14;s15;;;s19;s6s13;s18;s18s22;s14s15;s16s17;s21;;;s7s12s28;d5s9;s5d10;s9s11;s10s19s22;s12s20s23;s24s28;d11;d12;s25s27;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s32;s35;s35;/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;-3.775,11.007,0;-4.3731,9.3783,0;-4.7186,11.3535,0;-5.3167,9.7248,0;-.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;-3.607,10.0212,0;-5.4942,10.7141,0;-1.5193,2.2738,0;-6.8578,13.1022,0;-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;-6.362,12.2338,0;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;-3.2751,11.0046,0;-3.6864,11.4991,0;-4.6239,8.9458,0;-3.9903,9.0566,0;-4.4666,11.7853,0;-5.0995,11.6774,0;-5.8167,9.7242,0;-5.4039,9.2324,0;-.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;-3.1365,10.1904,0;-5.9642,10.5435,0;-1.1375,2.5966,0;-1.9011,1.9509,0;-1.8422,2.6556,0;-6.4236,13.3502,0;-7.292,12.8543,0;-7.1057,13.5364,0;-1.803,7.8862,0;-2.6699,7.3878,0;-1.4889,6.3366,0;-.8711,-1.0011,0;-3.1683,8.2548,0;-2.3014,8.7532,0;
Duplicates	CHEMBL5193325_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193325_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193325_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193325_p7.sdf