CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188567 (102871)

Formula C₂₄H₃₃ClN₄O₆

MW 509

InChIKey SJDDOCKBXFJEJB-VEORKLDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.77

logP 3.1529

PSA 140.06

MR 133.659

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.51802

PM7_Total_Energy_ev -6178.58728

PM7_Electronic_Energy_ev -60321.80684

PM7_Dipole_Debye 6.30509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -0.513

PM7_COSMO_Area_square_ang 471.67

PM7_COSMO_Volue_cubic_ang 603.18

PM7_Electron_Affinity_ev 0.513

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 2.663541401273885

OPENEYE_Name (2~{S})-1-[(2~{S})-2-[(4-amino-3-chloro-benzoyl)amino]-3,3-dimethyl-butanoyl]-~{N}-[(2~{R},3~{S})-2-ethoxy-5-oxo-tetrahydrofuran-3-yl]pyrrolidine-2-carboxamide

SMILES c1cc(c(cc1C(=O)NC(C(=O)N2CCCC2C(=O)NC3CC(=O)OC3OCC)C(C)(C)C)Cl)N

Canonical_SMILES CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)(C)C)NC(=O)c1ccc(c(c1)Cl)N

InChI 1/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/f/h27-28H

InChI_3D 1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1

AuxInfo 1/1/N:18,19,20,21,22,12,13,1,2,14,3,11,4,6,5,16,15,7,23,8,9,10,17,24,35,26,28,27,25,29,30,31,32,34,33/E:(2,3,4)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;;;s7;;s12;s12;s9s13;s11;s16;;;;;s18;s10;s19s20s21s23;s10s14s15;s5;s8s23;s9s16;d7;d8;d9;d10;s7s17;s17s22;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s26;s26;s27;s28;/rC:1.1286,6.3924,0;1.6235,7.2614,0;2.6339,5.5294,0;1.6287,5.5264,0;2.6287,7.2644,0;3.139,6.3984,0;4.9945,-.6536,0;1.13,4.6596,0;1.8142,1.8173,0;.4981,3.2926,0;3.9945,-.6536,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.6876,.2998,0;4.498,.8883,0;6.509,3.1145,0;-2.1022,4.7886,0;-.7368,5.1567,0;-1.7341,3.4232,0;5.8387,2.3724,0;-.3687,3.7913,0;-1.2355,4.2899,0;.5008,1.5426,0;3.1236,8.1333,0;.13,4.6581,0;2.8142,1.8162,0;5.5798,-1.4644,0;1.6313,3.7943,0;1.3151,2.6838,0;1.3634,3.7939,0;5.3094,.2959,0;5.1684,1.6303,0;4.139,6.4014,0;.6286,6.3909,0;1.3716,7.6933,0;2.8839,5.0964,0;3.5053,-.7566,0;4.0463,-1.1509,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.2305,.0972,0;4.1638,1.2601,0;6.8801,2.7793,0;6.138,3.4496,0;6.8442,3.4855,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;-1.1702,5.4061,0;-.3034,4.9074,0;-.4874,5.5901,0;-2.1675,3.6725,0;-1.3007,3.1738,0;-1.9835,2.9898,0;5.4677,2.7075,0;6.2097,2.0372,0;-.618,3.3579,0;2.871,8.5649,0;3.6236,8.1363,0;-.1206,5.0907,0;3.0647,2.249,0;

Duplicates ChEBI188567

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188567.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188567.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188567.sdf

Formula	C₂₄H₃₃ClN₄O₆
MW	509
InChIKey	SJDDOCKBXFJEJB-VEORKLDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.77
logP	3.1529
PSA	140.06
MR	133.659
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.51802
PM7_Total_Energy_ev	-6178.58728
PM7_Electronic_Energy_ev	-60321.80684
PM7_Dipole_Debye	6.30509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-0.513
PM7_COSMO_Area_square_ang	471.67
PM7_COSMO_Volue_cubic_ang	603.18
PM7_Electron_Affinity_ev	0.513
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	2.663541401273885
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-[(4-amino-3-chloro-benzoyl)amino]-3,3-dimethyl-butanoyl]-~{N}-[(2~{R},3~{S})-2-ethoxy-5-oxo-tetrahydrofuran-3-yl]pyrrolidine-2-carboxamide
SMILES	c1cc(c(cc1C(=O)NC(C(=O)N2CCCC2C(=O)NC3CC(=O)OC3OCC)C(C)(C)C)Cl)N
Canonical_SMILES	CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)(C)C)NC(=O)c1ccc(c(c1)Cl)N
InChI	1/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/f/h27-28H
InChI_3D	1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1
AuxInfo	1/1/N:18,19,20,21,22,12,13,1,2,14,3,11,4,6,5,16,15,7,23,8,9,10,17,24,35,26,28,27,25,29,30,31,32,34,33/E:(2,3,4)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;;;s7;;s12;s12;s9s13;s11;s16;;;;;s18;s10;s19s20s21s23;s10s14s15;s5;s8s23;s9s16;d7;d8;d9;d10;s7s17;s17s22;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s26;s26;s27;s28;/rC:1.1286,6.3924,0;1.6235,7.2614,0;2.6339,5.5294,0;1.6287,5.5264,0;2.6287,7.2644,0;3.139,6.3984,0;4.9945,-.6536,0;1.13,4.6596,0;1.8142,1.8173,0;.4981,3.2926,0;3.9945,-.6536,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.6876,.2998,0;4.498,.8883,0;6.509,3.1145,0;-2.1022,4.7886,0;-.7368,5.1567,0;-1.7341,3.4232,0;5.8387,2.3724,0;-.3687,3.7913,0;-1.2355,4.2899,0;.5008,1.5426,0;3.1236,8.1333,0;.13,4.6581,0;2.8142,1.8162,0;5.5798,-1.4644,0;1.6313,3.7943,0;1.3151,2.6838,0;1.3634,3.7939,0;5.3094,.2959,0;5.1684,1.6303,0;4.139,6.4014,0;.6286,6.3909,0;1.3716,7.6933,0;2.8839,5.0964,0;3.5053,-.7566,0;4.0463,-1.1509,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.2305,.0972,0;4.1638,1.2601,0;6.8801,2.7793,0;6.138,3.4496,0;6.8442,3.4855,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;-1.1702,5.4061,0;-.3034,4.9074,0;-.4874,5.5901,0;-2.1675,3.6725,0;-1.3007,3.1738,0;-1.9835,2.9898,0;5.4677,2.7075,0;6.2097,2.0372,0;-.618,3.3579,0;2.871,8.5649,0;3.6236,8.1363,0;-.1206,5.0907,0;3.0647,2.249,0;
Duplicates	ChEBI188567
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188567.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188567.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188567.sdf