CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108717_p7 (9338)

Formula C₂₂H₃₂ClN₄O₄

MW 451.97

InChIKey FWIBHIYGJBNQCZ-QYWVHBAJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.0312

PSA 129.37

MR 122.865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.20051

PM7_Total_Energy_ev -5322.4652

PM7_Electronic_Energy_ev -49956.10418

PM7_Dipole_Debye 5.61197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.606

PM7_LUMO_Energy_ev -3.128

PM7_COSMO_Area_square_ang 432.82

PM7_COSMO_Volue_cubic_ang 552.53

PM7_Electron_Affinity_ev 3.128

PM7_Ionization_Energy_ev 11.606

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -7.367

PM7_Electronigativity_ev 7.367

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 6.401591059212079

OPENEYE_Name [(1~{R})-2-[(2~{S})-2-[[2-(2-amino-2-oxo-ethoxy)-5-chloro-phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]ammonium

SMILES c1cc(cc(c1OCC(=O)N)CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)[NH3+])Cl

Canonical_SMILES NC(=O)COc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C1CCCCC1)[NH3+])Cl

InChI 1/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/p+1/fC22H32ClN4O4/h25-26H,24H2/q+1

InChI_3D 1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/p+1/t17-,20+/m0/s1

AuxInfo 1/1/N:10,11,12,13,15,16,14,2,1,17,3,20,21,19,4,6,18,5,9,22,7,8,31,24,25,26,23,29,27,28,30/E:(2,3)(5,6)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s10;s10;;s13;s11;s12;s13;s7s14;s15s16;s4;s9;s8s19;s8s17s18;s9;s22;s7s20;d7;d8;d9;s5s21;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s26;s25;/rC:5.3153,-.7838,0;4.813,-1.6545,0;3.3101,-.7876,0;3.8124,.0831,0;4.8124,.0806,0;3.8079,-1.6608,0;1.8142,1.8173,0;.4981,3.2926,0;7.3121,.9476,0;.148,7.2868,0;-.6177,6.6435,0;1.0899,6.9508,0;;1.0015,0,0;-.4397,5.6542,0;1.2679,5.9615,0;-.3065,.9518,0;1.3133,.9518,0;.504,5.3082,0;3.3133,.9497,0;6.3121,.9472,0;-.3687,3.7913,0;.5008,1.5426,0;7.8124,.0818,0;-.8673,2.9245,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;7.8117,1.8138,0;5.3121,.9468,0;3.3082,-2.5271,0;5.8153,-.7829,0;5.0644,-2.0867,0;2.8101,-.7863,0;.3961,7.7209,0;-.2358,7.6072,0;-.8684,7.0761,0;-1.0871,6.4713,0;1.5899,6.953,0;1.174,7.4436,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.9397,5.6534,0;-.5267,5.1618,0;1.5211,5.5303,0;1.7368,6.135,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.8888,4.9889,0;2.88,.7001,0;3.7466,1.1992,0;6.3119,1.4472,0;6.3123,.4472,0;-.8021,4.0406,0;7.5626,-.3514,0;8.3124,.082,0;-1.3007,3.1738,0;-.4339,2.6751,0;3.0647,2.249,0;-1.1167,2.4911,0;

Duplicates CHEMBL108717_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108717_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108717_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108717_p7.sdf

Formula	C₂₂H₃₂ClN₄O₄
MW	451.97
InChIKey	FWIBHIYGJBNQCZ-QYWVHBAJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.0312
PSA	129.37
MR	122.865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.20051
PM7_Total_Energy_ev	-5322.4652
PM7_Electronic_Energy_ev	-49956.10418
PM7_Dipole_Debye	5.61197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.606
PM7_LUMO_Energy_ev	-3.128
PM7_COSMO_Area_square_ang	432.82
PM7_COSMO_Volue_cubic_ang	552.53
PM7_Electron_Affinity_ev	3.128
PM7_Ionization_Energy_ev	11.606
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-7.367
PM7_Electronigativity_ev	7.367
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	6.401591059212079
OPENEYE_Name	[(1~{R})-2-[(2~{S})-2-[[2-(2-amino-2-oxo-ethoxy)-5-chloro-phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]ammonium
SMILES	c1cc(cc(c1OCC(=O)N)CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)[NH3+])Cl
Canonical_SMILES	NC(=O)COc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C1CCCCC1)[NH3+])Cl
InChI	1/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/p+1/fC22H32ClN4O4/h25-26H,24H2/q+1
InChI_3D	1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/p+1/t17-,20+/m0/s1
AuxInfo	1/1/N:10,11,12,13,15,16,14,2,1,17,3,20,21,19,4,6,18,5,9,22,7,8,31,24,25,26,23,29,27,28,30/E:(2,3)(5,6)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s10;s10;;s13;s11;s12;s13;s7s14;s15s16;s4;s9;s8s19;s8s17s18;s9;s22;s7s20;d7;d8;d9;s5s21;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s26;s25;/rC:5.3153,-.7838,0;4.813,-1.6545,0;3.3101,-.7876,0;3.8124,.0831,0;4.8124,.0806,0;3.8079,-1.6608,0;1.8142,1.8173,0;.4981,3.2926,0;7.3121,.9476,0;.148,7.2868,0;-.6177,6.6435,0;1.0899,6.9508,0;;1.0015,0,0;-.4397,5.6542,0;1.2679,5.9615,0;-.3065,.9518,0;1.3133,.9518,0;.504,5.3082,0;3.3133,.9497,0;6.3121,.9472,0;-.3687,3.7913,0;.5008,1.5426,0;7.8124,.0818,0;-.8673,2.9245,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;7.8117,1.8138,0;5.3121,.9468,0;3.3082,-2.5271,0;5.8153,-.7829,0;5.0644,-2.0867,0;2.8101,-.7863,0;.3961,7.7209,0;-.2358,7.6072,0;-.8684,7.0761,0;-1.0871,6.4713,0;1.5899,6.953,0;1.174,7.4436,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.9397,5.6534,0;-.5267,5.1618,0;1.5211,5.5303,0;1.7368,6.135,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.8888,4.9889,0;2.88,.7001,0;3.7466,1.1992,0;6.3119,1.4472,0;6.3123,.4472,0;-.8021,4.0406,0;7.5626,-.3514,0;8.3124,.082,0;-1.3007,3.1738,0;-.4339,2.6751,0;3.0647,2.249,0;-1.1167,2.4911,0;
Duplicates	CHEMBL108717_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108717_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108717_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108717_p7.sdf