CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198062 (2540971)

Formula C₂₁H₃₄N₄O₇S

MW 486.58

InChIKey LNYJCRYARNXWHY-JKZKCNJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.13

logP 1.8905

PSA 159.36

MR 126.828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.35845

PM7_Total_Energy_ev -6027.18013

PM7_Electronic_Energy_ev -55158.10203

PM7_Dipole_Debye 4.16228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.611

PM7_LUMO_Energy_ev 0.081

PM7_COSMO_Area_square_ang 476.19

PM7_COSMO_Volue_cubic_ang 588.25

PM7_Electron_Affinity_ev -0.081

PM7_Ionization_Energy_ev 9.611

PM7_Energy_Gap_ev 9.692

PM7_Global_Hardness_ev 4.846

PM7_Global_Softness_ev 0.20635575732562939

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -1.2115

PM7_Electrophilicity_ev 2.342676950061907

OPENEYE_Name (2-methylsulfonyl-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)S(=O)(=O)C

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

InChI 1/C21H34N4O7S/c1-13(2)6-17(19(28)23-15(10-26)7-14-4-5-22-18(14)27)24-20(29)32-16-8-21(9-16)11-25(12-21)33(3,30)31/h10,13-17H,4-9,11-12H2,1-3H3,(H,22,27)(H,23,28)(H,24,29)/f/h22-24H

InChI_3D 1S/C21H34N4O7S/c1-13(2)6-17(19(28)23-15(10-26)7-14-4-5-22-18(14)27)24-20(29)32-16-8-21(9-16)11-25(12-21)33(3,30)31/h10,13-17H,4-9,11-12H2,1-3H3,(H,22,27)(H,23,28)(H,24,29)/t14-,15+,17+/m1/s1

AuxInfo 1/1/N:14,15,16,5,8,18,17,6,7,2,9,10,21,11,19,12,20,1,3,4,13,22,24,25,23,27,26,28,29,30,31,32,33/E:(1,2)(8,9)(11,12)(30,31)/F:m/E:m/CRV:33.6/rA:67cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;;;s1s5;s6s7;s6s7s9s10;;;;s11;;s2s17;s3s18;s14s15s18;s1s8;s9s10;s3s19;s4s20;d1;d2;d3;d4;;;s4s12;s16s23d30d31;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s25;/rC:2.2959,-7.0785,0;4.0399,-3.6888,0;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;4.3845,.8808,0;3.6819,2.1081,0;-4.8284,.0174,0;2.8126,-4.3915,0;3.1573,.1781,0;3.0749,-3.4265,0;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;1.6658,-2.0072,0;2.3843,1.1468,0;-3.8248,1.0138,0;-3.832,-.9862,0;.7097,.7046,0;-3.8284,.0138,0;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;4.5157,1.3633,0;4.2534,.3983,0;4.867,.7496,0;4.1644,1.9769,0;3.1994,2.2392,0;3.813,2.5905,0;-4.8302,-.4826,0;-5.3284,.0192,0;-4.8266,.5174,0;2.3301,-4.2604,0;3.2951,-4.5227,0;3.6398,.0469,0;2.6748,.3092,0;2.5924,-3.2954,0;3.3775,-.9181,0;2.9371,1.2742,0;1.15,-7.8047,0;3.8206,-2.3339,0;1.5751,-.8769,0;

Duplicates CHEMBL5198062

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198062.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198062.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198062.sdf

Formula	C₂₁H₃₄N₄O₇S
MW	486.58
InChIKey	LNYJCRYARNXWHY-JKZKCNJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.13
logP	1.8905
PSA	159.36
MR	126.828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.35845
PM7_Total_Energy_ev	-6027.18013
PM7_Electronic_Energy_ev	-55158.10203
PM7_Dipole_Debye	4.16228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.611
PM7_LUMO_Energy_ev	0.081
PM7_COSMO_Area_square_ang	476.19
PM7_COSMO_Volue_cubic_ang	588.25
PM7_Electron_Affinity_ev	-0.081
PM7_Ionization_Energy_ev	9.611
PM7_Energy_Gap_ev	9.692
PM7_Global_Hardness_ev	4.846
PM7_Global_Softness_ev	0.20635575732562939
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-1.2115
PM7_Electrophilicity_ev	2.342676950061907
OPENEYE_Name	(2-methylsulfonyl-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)S(=O)(=O)C
Canonical_SMILES	O=C[C@H](C[C@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)OC1CC2(C1)CN(C2)S(=O)(=O)C)CC(C)C
InChI	1/C21H34N4O7S/c1-13(2)6-17(19(28)23-15(10-26)7-14-4-5-22-18(14)27)24-20(29)32-16-8-21(9-16)11-25(12-21)33(3,30)31/h10,13-17H,4-9,11-12H2,1-3H3,(H,22,27)(H,23,28)(H,24,29)/f/h22-24H
InChI_3D	1S/C21H34N4O7S/c1-13(2)6-17(19(28)23-15(10-26)7-14-4-5-22-18(14)27)24-20(29)32-16-8-21(9-16)11-25(12-21)33(3,30)31/h10,13-17H,4-9,11-12H2,1-3H3,(H,22,27)(H,23,28)(H,24,29)/t14-,15+,17+/m1/s1
AuxInfo	1/1/N:14,15,16,5,8,18,17,6,7,2,9,10,21,11,19,12,20,1,3,4,13,22,24,25,23,27,26,28,29,30,31,32,33/E:(1,2)(8,9)(11,12)(30,31)/F:m/E:m/CRV:33.6/rA:67cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;;;s1s5;s6s7;s6s7s9s10;;;;s11;;s2s17;s3s18;s14s15s18;s1s8;s9s10;s3s19;s4s20;d1;d2;d3;d4;;;s4s12;s16s23d30d31;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s25;/rC:2.2959,-7.0785,0;4.0399,-3.6888,0;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;4.3845,.8808,0;3.6819,2.1081,0;-4.8284,.0174,0;2.8126,-4.3915,0;3.1573,.1781,0;3.0749,-3.4265,0;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;1.6658,-2.0072,0;2.3843,1.1468,0;-3.8248,1.0138,0;-3.832,-.9862,0;.7097,.7046,0;-3.8284,.0138,0;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;4.5157,1.3633,0;4.2534,.3983,0;4.867,.7496,0;4.1644,1.9769,0;3.1994,2.2392,0;3.813,2.5905,0;-4.8302,-.4826,0;-5.3284,.0192,0;-4.8266,.5174,0;2.3301,-4.2604,0;3.2951,-4.5227,0;3.6398,.0469,0;2.6748,.3092,0;2.5924,-3.2954,0;3.3775,-.9181,0;2.9371,1.2742,0;1.15,-7.8047,0;3.8206,-2.3339,0;1.5751,-.8769,0;
Duplicates	CHEMBL5198062
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198062.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198062.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198062.sdf