CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185303 (2527075)

Formula C₂₄H₃₈N₄O₆

MW 478.59

InChIKey LSSJUNZXZYWFAQ-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 2.0327

PSA 133.91

MR 132.485

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.82868

PM7_Total_Energy_ev -5978.0576

PM7_Electronic_Energy_ev -56711.85811

PM7_Dipole_Debye 4.09647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.49

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 494.17

PM7_COSMO_Volue_cubic_ang 607.22

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 9.49

PM7_Energy_Gap_ev 9.555

PM7_Global_Hardness_ev 4.7775

PM7_Global_Softness_ev 0.20931449502878074

PM7_Chemical_Potential_ev -4.7125

PM7_Electronigativity_ev 4.7125

PM7_Back_Donation_Energy_ev -1.194375

PM7_Electrophilicity_ev 2.3241921768707483

OPENEYE_Name [2-(2-methylpropanoyl)-2-azaspiro[3.3]heptan-6-yl] ~{N}-[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{R})-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-3-methyl-butyl]carbamate

SMILES C1(=O)C(CCN1)CC(C=O)NC(=O)C(CC(C)C)NC(=O)OC2CC3(C2)CN(C3)C(=O)C(C)C

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H](NC(=O)OC1CC2(C1)CN(C2)C(=O)C(C)C)CC(C)C)C[C@H]1CCNC1=O

InChI 1/C24H38N4O6/c1-14(2)7-19(21(31)26-17(11-29)8-16-5-6-25-20(16)30)27-23(33)34-18-9-24(10-18)12-28(13-24)22(32)15(3)4/h11,14-19H,5-10,12-13H2,1-4H3,(H,25,30)(H,26,31)(H,27,33)/f/h25-27H

InChI_3D 1S/C24H38N4O6/c1-14(2)7-19(21(31)26-17(11-29)8-16-5-6-25-20(16)30)27-23(33)34-18-9-24(10-18)12-28(13-24)22(32)15(3)4/h11,14-19H,5-10,12-13H2,1-4H3,(H,25,30)(H,26,31)(H,27,33)/t16-,17+,19+/m1/s1

AuxInfo 1/1/N:17,18,15,16,6,9,20,19,7,8,2,10,11,24,22,12,21,13,23,1,4,3,5,14,25,27,28,26,30,29,32,31,33,34/E:(1,2)(3,4)(9,10)(12,13)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;;;s1s6;s7s8;s7s8s10s11;;;;;s12;;s2s19;s3s15s16;s4s20;s17s18s20;s1s9;s3s10s11;s4s21;s5s23;d1;d2;d3;d4;d5;s5s13;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s27;s28;/rC:2.2959,-7.0785,0;4.0399,-3.6888,0;-4.5784,.0165,0;2.6327,-1.7519,0;1.6746,.4423,0;1.4196,-5.7188,0;-.7046,.7097,0;-.7096,-.7045,0;.7853,-6.4939,0;-2.1188,.7147,0;-2.1238,-.6995,0;2.3536,-6.0802,0;;-1.4142,.0051,0;-4.2173,-1.3508,0;-5.9457,-.3446,0;4.3845,.8808,0;3.6819,2.1081,0;2.8126,-4.3915,0;3.1573,.1781,0;3.0749,-3.4265,0;-5.0815,-.8477,0;2.895,-.7869,0;3.4196,1.1431,0;1.3298,-7.3381,0;-2.8284,.0102,0;3.3372,-2.4615,0;1.93,-.5246,0;3.0716,-7.7096,0;4.2952,-4.6557,0;-5.0753,.8843,0;1.6658,-2.0072,0;2.3843,1.1468,0;.7097,.7046,0;4.3947,-3.3366,0;1.0014,-5.4446,0;1.6482,-5.2741,0;-1.0569,1.0645,0;-.3498,1.062,0;-.3573,-1.0593,0;-1.0644,-1.0568,0;.3955,-6.8071,0;.4333,-6.1388,0;-2.4711,1.0695,0;-1.764,1.067,0;-1.7715,-1.0543,0;-2.4786,-1.0518,0;2.8471,-6.1607,0;.3523,-.3548,0;-4.4689,-1.7829,0;-3.9657,-.9187,0;-3.7852,-1.6024,0;-6.1973,-.7767,0;-5.6942,.0875,0;-6.3778,-.093,0;4.5157,1.3633,0;4.2534,.3983,0;4.867,.7496,0;4.1644,1.9769,0;3.1994,2.2392,0;3.813,2.5905,0;2.3301,-4.2604,0;3.2951,-4.5227,0;3.6398,.0469,0;2.6748,.3092,0;2.5924,-3.2954,0;-5.3331,-1.2798,0;3.3775,-.9181,0;2.9371,1.2742,0;1.15,-7.8047,0;3.8206,-2.3339,0;1.5751,-.8769,0;

Duplicates CHEMBL5185303

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185303.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185303.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185303.sdf

Formula	C₂₄H₃₈N₄O₆
MW	478.59
InChIKey	LSSJUNZXZYWFAQ-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	2.0327
PSA	133.91
MR	132.485
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.82868
PM7_Total_Energy_ev	-5978.0576
PM7_Electronic_Energy_ev	-56711.85811
PM7_Dipole_Debye	4.09647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.49
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	494.17
PM7_COSMO_Volue_cubic_ang	607.22
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	9.49
PM7_Energy_Gap_ev	9.555
PM7_Global_Hardness_ev	4.7775
PM7_Global_Softness_ev	0.20931449502878074
PM7_Chemical_Potential_ev	-4.7125
PM7_Electronigativity_ev	4.7125
PM7_Back_Donation_Energy_ev	-1.194375
PM7_Electrophilicity_ev	2.3241921768707483
OPENEYE_Name	[2-(2-methylpropanoyl)-2-azaspiro[3.3]heptan-6-yl] ~{N}-[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{R})-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	C1(=O)C(CCN1)CC(C=O)NC(=O)C(CC(C)C)NC(=O)OC2CC3(C2)CN(C3)C(=O)C(C)C
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H](NC(=O)OC1CC2(C1)CN(C2)C(=O)C(C)C)CC(C)C)C[C@H]1CCNC1=O
InChI	1/C24H38N4O6/c1-14(2)7-19(21(31)26-17(11-29)8-16-5-6-25-20(16)30)27-23(33)34-18-9-24(10-18)12-28(13-24)22(32)15(3)4/h11,14-19H,5-10,12-13H2,1-4H3,(H,25,30)(H,26,31)(H,27,33)/f/h25-27H
InChI_3D	1S/C24H38N4O6/c1-14(2)7-19(21(31)26-17(11-29)8-16-5-6-25-20(16)30)27-23(33)34-18-9-24(10-18)12-28(13-24)22(32)15(3)4/h11,14-19H,5-10,12-13H2,1-4H3,(H,25,30)(H,26,31)(H,27,33)/t16-,17+,19+/m1/s1
AuxInfo	1/1/N:17,18,15,16,6,9,20,19,7,8,2,10,11,24,22,12,21,13,23,1,4,3,5,14,25,27,28,26,30,29,32,31,33,34/E:(1,2)(3,4)(9,10)(12,13)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;;;s1s6;s7s8;s7s8s10s11;;;;;s12;;s2s19;s3s15s16;s4s20;s17s18s20;s1s9;s3s10s11;s4s21;s5s23;d1;d2;d3;d4;d5;s5s13;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s27;s28;/rC:2.2959,-7.0785,0;4.0399,-3.6888,0;-4.5784,.0165,0;2.6327,-1.7519,0;1.6746,.4423,0;1.4196,-5.7188,0;-.7046,.7097,0;-.7096,-.7045,0;.7853,-6.4939,0;-2.1188,.7147,0;-2.1238,-.6995,0;2.3536,-6.0802,0;;-1.4142,.0051,0;-4.2173,-1.3508,0;-5.9457,-.3446,0;4.3845,.8808,0;3.6819,2.1081,0;2.8126,-4.3915,0;3.1573,.1781,0;3.0749,-3.4265,0;-5.0815,-.8477,0;2.895,-.7869,0;3.4196,1.1431,0;1.3298,-7.3381,0;-2.8284,.0102,0;3.3372,-2.4615,0;1.93,-.5246,0;3.0716,-7.7096,0;4.2952,-4.6557,0;-5.0753,.8843,0;1.6658,-2.0072,0;2.3843,1.1468,0;.7097,.7046,0;4.3947,-3.3366,0;1.0014,-5.4446,0;1.6482,-5.2741,0;-1.0569,1.0645,0;-.3498,1.062,0;-.3573,-1.0593,0;-1.0644,-1.0568,0;.3955,-6.8071,0;.4333,-6.1388,0;-2.4711,1.0695,0;-1.764,1.067,0;-1.7715,-1.0543,0;-2.4786,-1.0518,0;2.8471,-6.1607,0;.3523,-.3548,0;-4.4689,-1.7829,0;-3.9657,-.9187,0;-3.7852,-1.6024,0;-6.1973,-.7767,0;-5.6942,.0875,0;-6.3778,-.093,0;4.5157,1.3633,0;4.2534,.3983,0;4.867,.7496,0;4.1644,1.9769,0;3.1994,2.2392,0;3.813,2.5905,0;2.3301,-4.2604,0;3.2951,-4.5227,0;3.6398,.0469,0;2.6748,.3092,0;2.5924,-3.2954,0;-5.3331,-1.2798,0;3.3775,-.9181,0;2.9371,1.2742,0;1.15,-7.8047,0;3.8206,-2.3339,0;1.5751,-.8769,0;
Duplicates	CHEMBL5185303
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185303.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185303.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185303.sdf