CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100588_s0 (612)

Formula C₂₃H₃₁N₃O₉

MW 493.51

InChIKey NETBIBQTHPVZHP-DNIFXNDONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.18

logP 1.5999

PSA 180.36

MR 120.904

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.44249

PM7_Total_Energy_ev -6461.69317

PM7_Electronic_Energy_ev -58752.48785

PM7_Dipole_Debye 5.52982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.025

PM7_LUMO_Energy_ev -0.379

PM7_COSMO_Area_square_ang 489.63

PM7_COSMO_Volue_cubic_ang 591.62

PM7_Electron_Affinity_ev 0.379

PM7_Ionization_Energy_ev 10.025

PM7_Energy_Gap_ev 9.646

PM7_Global_Hardness_ev 4.823

PM7_Global_Softness_ev 0.2073398299813394

PM7_Chemical_Potential_ev -5.202

PM7_Electronigativity_ev 5.202

PM7_Back_Donation_Energy_ev -1.20575

PM7_Electrophilicity_ev 2.805391250259175

OPENEYE_Name (4~{S})-4-(benzyloxycarbonylamino)-5-[[(1~{S})-1-[[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC2CC(=O)OC2O)CC(C)C)CCC(=O)O

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)O)C

InChI 1/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/f/h24-27H

InChI_3D 1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22-/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,19,18,20,12,17,23,6,22,21,13,10,7,9,8,14,11,25,24,26,30,33,27,29,28,34,31,35,32/E:(1,2)(4,5)(6,7)(27,28)/F:15,16,1,2,3,4,5,19,18,20,12,17,23,6,22,21,13,10,7,9,8,14,11,25,24,26,33,30,27,29,28,34,31,35,32/E:(1,2)(4,5)(6,7)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s12;s13;;;s6;s10;s18;;s8s20;s9s19;s15s16s20;s8s13;s9s21;s11s22;d7;d8;d9;d10;d11;s7s14;s10;s14;s11s17;s1;s2;s3;s4;s5;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s33;s34;/rC:-.2675,-9.4176,0;-1.0115,-8.7494,0;.685,-9.1129,0;-.8009,-7.7665,0;.8956,-8.13,0;.1537,-7.4518,0;-.3065,.9518,0;2.2868,-1.161,0;-.0317,-2.4357,0;-2.8565,-2.5792,0;-.1694,-4.8259,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;.3632,-6.474,0;-2.1144,-3.2495,0;-1.3723,-3.9198,0;2.3585,-2.5734,0;1.6165,-1.9031,0;-.702,-3.1778,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;.0401,-3.8481,0;-1.2577,1.2604,0;3.2646,-1.3705,0;-.3392,-1.4841,0;-2.647,-1.6014,0;-1.121,-5.1334,0;.5008,1.5426,0;-3.808,-2.8867,0;1.8142,1.8173,0;.5727,-5.4962,0;-.3722,-9.9065,0;-1.487,-8.9039,0;1.0556,-9.4486,0;-1.1729,-7.4325,0;1.3718,-7.9777,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-.1257,-6.3693,0;.8521,-6.5788,0;-1.7792,-2.8785,0;-2.4495,-3.6205,0;-1.7075,-4.2909,0;-1.0013,-4.255,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;-1.073,-2.8426,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;.5159,-3.6943,0;-4.179,-2.5515,0;1.5647,2.2506,0;

Duplicates CHEMBL100588_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100588_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100588_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100588_s0.sdf

Formula	C₂₃H₃₁N₃O₉
MW	493.51
InChIKey	NETBIBQTHPVZHP-DNIFXNDONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.18
logP	1.5999
PSA	180.36
MR	120.904
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.44249
PM7_Total_Energy_ev	-6461.69317
PM7_Electronic_Energy_ev	-58752.48785
PM7_Dipole_Debye	5.52982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.025
PM7_LUMO_Energy_ev	-0.379
PM7_COSMO_Area_square_ang	489.63
PM7_COSMO_Volue_cubic_ang	591.62
PM7_Electron_Affinity_ev	0.379
PM7_Ionization_Energy_ev	10.025
PM7_Energy_Gap_ev	9.646
PM7_Global_Hardness_ev	4.823
PM7_Global_Softness_ev	0.2073398299813394
PM7_Chemical_Potential_ev	-5.202
PM7_Electronigativity_ev	5.202
PM7_Back_Donation_Energy_ev	-1.20575
PM7_Electrophilicity_ev	2.805391250259175
OPENEYE_Name	(4~{S})-4-(benzyloxycarbonylamino)-5-[[(1~{S})-1-[[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC2CC(=O)OC2O)CC(C)C)CCC(=O)O
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)O)C
InChI	1/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/f/h24-27H
InChI_3D	1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22-/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,19,18,20,12,17,23,6,22,21,13,10,7,9,8,14,11,25,24,26,30,33,27,29,28,34,31,35,32/E:(1,2)(4,5)(6,7)(27,28)/F:15,16,1,2,3,4,5,19,18,20,12,17,23,6,22,21,13,10,7,9,8,14,11,25,24,26,33,30,27,29,28,34,31,35,32/E:(1,2)(4,5)(6,7)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s12;s13;;;s6;s10;s18;;s8s20;s9s19;s15s16s20;s8s13;s9s21;s11s22;d7;d8;d9;d10;d11;s7s14;s10;s14;s11s17;s1;s2;s3;s4;s5;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s33;s34;/rC:-.2675,-9.4176,0;-1.0115,-8.7494,0;.685,-9.1129,0;-.8009,-7.7665,0;.8956,-8.13,0;.1537,-7.4518,0;-.3065,.9518,0;2.2868,-1.161,0;-.0317,-2.4357,0;-2.8565,-2.5792,0;-.1694,-4.8259,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;.3632,-6.474,0;-2.1144,-3.2495,0;-1.3723,-3.9198,0;2.3585,-2.5734,0;1.6165,-1.9031,0;-.702,-3.1778,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;.0401,-3.8481,0;-1.2577,1.2604,0;3.2646,-1.3705,0;-.3392,-1.4841,0;-2.647,-1.6014,0;-1.121,-5.1334,0;.5008,1.5426,0;-3.808,-2.8867,0;1.8142,1.8173,0;.5727,-5.4962,0;-.3722,-9.9065,0;-1.487,-8.9039,0;1.0556,-9.4486,0;-1.1729,-7.4325,0;1.3718,-7.9777,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-.1257,-6.3693,0;.8521,-6.5788,0;-1.7792,-2.8785,0;-2.4495,-3.6205,0;-1.7075,-4.2909,0;-1.0013,-4.255,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;-1.073,-2.8426,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;.5159,-3.6943,0;-4.179,-2.5515,0;1.5647,2.2506,0;
Duplicates	CHEMBL100588_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100588_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100588_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100588_s0.sdf