CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107238 (7707)

Formula C₂₂H₃₀N₄O₄

MW 414.5

InChIKey UHPPHOTXFKINLG-ZGZFQTMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 3

Unbranched_Chain 1

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 -0.08

logP 1.8554

PSA 112.81

MR 120.708

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.87176

PM7_Total_Energy_ev -5034.98187

PM7_Electronic_Energy_ev -47148.14645

PM7_Dipole_Debye 3.16182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 391.62

PM7_COSMO_Volue_cubic_ang 488.96

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -4.702

PM7_Electronigativity_ev 4.702

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 2.580392623716153

OPENEYE_Name (3~{S},8~{a}~{S})-7-cyclohexyl-6-[(5~{R})-2,6-dioxo-1,7-diazaspiro[4.4]nonan-7-yl]-5-oxo-2,3,8,8~{a}-tetrahydro-1~{H}-indolizine-3-carboxamide

SMILES C1(=C(CC2CCC(N2C1=O)C(=O)N)C3CCCCC3)N4C(=O)C5(CCC(=O)N5)CC4

Canonical_SMILES O=C1CC[C@@]2(N1)CCN(C2=O)C1=C(C[C@H]2N(C1=O)[C@@H](CC2)C(=O)N)C1CCCCC1

InChI 1/C22H30N4O4/c23-19(28)16-7-6-14-12-15(13-4-2-1-3-5-13)18(20(29)26(14)16)25-11-10-22(21(25)30)9-8-17(27)24-22/h13-14,16H,1-12H2,(H2,23,28)(H,24,27)/f/h24H,23H2

InChI_3D 1S/C22H30N4O4/c23-19(28)16-7-6-14-12-15(13-4-2-1-3-5-13)18(20(29)26(14)16)25-11-10-22(21(25)30)9-8-17(27)24-22/h13-14,16H,1-12H2,(H2,23,28)(H,24,27)/t14-,16-,22+/m0/s1

AuxInfo 1/1/N:10,11,12,13,14,16,15,8,9,17,18,7,19,21,2,20,4,1,6,3,5,22,26,23,24,25,28,30,27,29/E:(2,3)(4,5)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s4;s8;;s10;s10;s11;s12;;s15;;s17;s2s13s14;s6s15;s7s16;s5s9s17;s4s22;s1s5s18;s3s20s21;s6;d3;d4;d5;d6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s26;s26;/rC:;0,1.0058,0;.868,-.4979,0;-2.1295,-3.3133,0;-.9686,-1.4959,0;3.5598,-.8126,0;.868,1.5137,0;-3.0396,-2.8986,0;-2.9264,-1.905,0;-2.2075,3.7649,0;-1.222,3.595,0;-2.8518,3.0001,0;-.8773,2.6508,0;-2.5071,2.0558,0;3.2858,.5022,0;2.6938,1.3168,0;-2.4477,-.84,0;-1.7796,-.0958,0;-1.5181,1.8764,0;2.6938,-.3126,0;1.736,1.0058,0;-1.9464,-1.7054,0;-1.454,-2.5758,0;-.8653,-.5012,0;1.736,-.0013,0;3.5598,-1.8126,0;.8674,-1.4979,0;-1.93,-4.2932,0;-.2245,-2.164,0;4.4259,-.3127,0;.5459,1.8961,0;1.1901,1.8961,0;-3.1982,-3.3728,0;-3.5277,-2.7904,0;-3.4264,-1.9006,0;-2.9744,-1.4073,0;-2.6405,4.0149,0;-2.0374,4.2351,0;-1.2234,4.095,0;-.7297,3.6828,0;-3.2848,2.7501,0;-3.1728,3.3834,0;-.445,2.902,0;-.554,2.2693,0;-2.5086,1.5558,0;-2.9996,1.9695,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;-2.8518,-1.1345,0;-2.7828,-.4689,0;-2.1845,.1975,0;-1.5302,.3376,0;-1.6896,1.4067,0;2.4904,-.7694,0;1.3023,.7571,0;-.9572,-2.6324,0;3.9928,-2.0626,0;3.1267,-2.0626,0;

Duplicates CHEMBL107238;CHEMBL319910

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107238.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107238.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107238.sdf

Formula	C₂₂H₃₀N₄O₄
MW	414.5
InChIKey	UHPPHOTXFKINLG-ZGZFQTMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	3
Unbranched_Chain	1
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	-0.08
logP	1.8554
PSA	112.81
MR	120.708
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.87176
PM7_Total_Energy_ev	-5034.98187
PM7_Electronic_Energy_ev	-47148.14645
PM7_Dipole_Debye	3.16182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	391.62
PM7_COSMO_Volue_cubic_ang	488.96
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-4.702
PM7_Electronigativity_ev	4.702
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	2.580392623716153
OPENEYE_Name	(3~{S},8~{a}~{S})-7-cyclohexyl-6-[(5~{R})-2,6-dioxo-1,7-diazaspiro[4.4]nonan-7-yl]-5-oxo-2,3,8,8~{a}-tetrahydro-1~{H}-indolizine-3-carboxamide
SMILES	C1(=C(CC2CCC(N2C1=O)C(=O)N)C3CCCCC3)N4C(=O)C5(CCC(=O)N5)CC4
Canonical_SMILES	O=C1CC[C@@]2(N1)CCN(C2=O)C1=C(C[C@H]2N(C1=O)[C@@H](CC2)C(=O)N)C1CCCCC1
InChI	1/C22H30N4O4/c23-19(28)16-7-6-14-12-15(13-4-2-1-3-5-13)18(20(29)26(14)16)25-11-10-22(21(25)30)9-8-17(27)24-22/h13-14,16H,1-12H2,(H2,23,28)(H,24,27)/f/h24H,23H2
InChI_3D	1S/C22H30N4O4/c23-19(28)16-7-6-14-12-15(13-4-2-1-3-5-13)18(20(29)26(14)16)25-11-10-22(21(25)30)9-8-17(27)24-22/h13-14,16H,1-12H2,(H2,23,28)(H,24,27)/t14-,16-,22+/m0/s1
AuxInfo	1/1/N:10,11,12,13,14,16,15,8,9,17,18,7,19,21,2,20,4,1,6,3,5,22,26,23,24,25,28,30,27,29/E:(2,3)(4,5)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s4;s8;;s10;s10;s11;s12;;s15;;s17;s2s13s14;s6s15;s7s16;s5s9s17;s4s22;s1s5s18;s3s20s21;s6;d3;d4;d5;d6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s26;s26;/rC:;0,1.0058,0;.868,-.4979,0;-2.1295,-3.3133,0;-.9686,-1.4959,0;3.5598,-.8126,0;.868,1.5137,0;-3.0396,-2.8986,0;-2.9264,-1.905,0;-2.2075,3.7649,0;-1.222,3.595,0;-2.8518,3.0001,0;-.8773,2.6508,0;-2.5071,2.0558,0;3.2858,.5022,0;2.6938,1.3168,0;-2.4477,-.84,0;-1.7796,-.0958,0;-1.5181,1.8764,0;2.6938,-.3126,0;1.736,1.0058,0;-1.9464,-1.7054,0;-1.454,-2.5758,0;-.8653,-.5012,0;1.736,-.0013,0;3.5598,-1.8126,0;.8674,-1.4979,0;-1.93,-4.2932,0;-.2245,-2.164,0;4.4259,-.3127,0;.5459,1.8961,0;1.1901,1.8961,0;-3.1982,-3.3728,0;-3.5277,-2.7904,0;-3.4264,-1.9006,0;-2.9744,-1.4073,0;-2.6405,4.0149,0;-2.0374,4.2351,0;-1.2234,4.095,0;-.7297,3.6828,0;-3.2848,2.7501,0;-3.1728,3.3834,0;-.445,2.902,0;-.554,2.2693,0;-2.5086,1.5558,0;-2.9996,1.9695,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;-2.8518,-1.1345,0;-2.7828,-.4689,0;-2.1845,.1975,0;-1.5302,.3376,0;-1.6896,1.4067,0;2.4904,-.7694,0;1.3023,.7571,0;-.9572,-2.6324,0;3.9928,-2.0626,0;3.1267,-2.0626,0;
Duplicates	CHEMBL107238;CHEMBL319910
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107238.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107238.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107238.sdf