CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191530_m2_s0_t1 (2533867)

Formula C₂₄H₃₉N₄O₁₁S

MW 591.65

InChIKey CKKVMFRNNQDJJS-TYCCDMIGNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -1.58

logP 1.9098

PSA 226.12

MR 148.069

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -531.36597

PM7_Total_Energy_ev -7648.34291

PM7_Electronic_Energy_ev -77330.05202

PM7_Dipole_Debye 22.86197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.099

PM7_LUMO_Energy_ev 2.273

PM7_COSMO_Area_square_ang 540.49

PM7_COSMO_Volue_cubic_ang 697.59

PM7_Electron_Affinity_ev -2.273

PM7_Ionization_Energy_ev 6.099

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -1.913

PM7_Electronigativity_ev 1.913

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 0.4371200430004778

OPENEYE_Name (2~{S},3~{S})-3-[[(2~{S})-2-[(1-~{tert}-butoxycarbonylazetidin-3-yl)methoxycarbonylamino]-4-methyl-pentanoyl]amino]-2-hydroxy-1-oxo-4-[(3~{S})-2-oxopyrrolidin-3-yl]butane-1-sulfonate

SMILES C1(=O)C(CCN1)CC(C(C(=O)S(=O)(=O)[O-])O)NC(=O)C(CC(C)C)NC(=O)OCC2CN(C2)C(=O)OC(C)(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H]([C@@H](C(=O)S(=O)(=O)O)O)C[C@@H]1CCNC1=O)NC(=O)OCC1CN(C1)C(=O)OC(C)(C)C)C

InChI 1/C24H40N4O11S/c1-13(2)8-17(27-22(33)38-12-14-10-28(11-14)23(34)39-24(3,4)5)20(31)26-16(9-15-6-7-25-19(15)30)18(29)21(32)40(35,36)37/h13-18,29H,6-12H2,1-5H3,(H,25,30)(H,26,31)(H,27,33)(H,35,36,37)/p-1/fC24H39N4O11S/h25-27H/q-1

InChI_3D 1S/C24H40N4O11S/c1-13(2)8-17(27-22(33)38-12-14-10-28(11-14)23(34)39-24(3,4)5)20(31)26-16(9-15-6-7-25-19(15)30)18(29)21(32)40(35,36)37/h13-18,29H,6-12H2,1-5H3,(H,25,30)(H,26,31)(H,27,33)(H,35,36,37)/t15-,16-,17-,18-/m0/s1

AuxInfo 1/1/N:12,13,14,15,16,6,7,19,17,8,9,18,23,11,10,20,22,2,1,3,21,5,4,24,25,27,28,26,31,30,32,37,34,33,29,35,36,39,38,40/E:(1,2)(3,4,5)(10,11)(35,36,37)/F:m/E:m/CRV:40.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s1s6;s8s9;;;;;;s10;s11;;s2s17;s2;s3s19;s12s13s19;s14s15s16;s1s7;s4s8s9;s3s20;s5s22;;d1;s2;d3;d4;d5;;;d21;s4s24;s5s18;s21s29d35d36;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s25;s27;s28;s31;/rC:-1.308,.9518,0;-.6905,-2.9838,0;-2.1963,-3.0061,0;-7.6859,2.6623,0;-4.2078,-1.7076,0;;.3118,.9518,0;-7.7358,.8153,0;-6.4152,1.3209,0;-1.0015,0,0;-6.8227,.4078,0;-5.0765,-4.3117,0;-6.1748,-3.4207,0;-9.3885,4.6873,0;-8.0971,4.111,0;-9.9649,3.3959,0;-.8978,-.9946,0;-5.2246,-.3054,0;-4.1856,-3.2134,0;-.7942,-1.9892,0;-.5869,-3.9785,0;-3.1909,-3.1097,0;-5.1802,-3.317,0;-9.031,3.7534,0;-.5007,1.5426,0;-7.3283,1.7284,0;-1.7888,-2.0929,0;-3.2946,-2.1151,0;1.2395,-4.7935,0;-2.2592,1.2604,0;.3041,-2.8802,0;-1.6093,-3.8156,0;-7.0559,3.4389,0;-5.0173,-2.2947,0;.7339,-3.4728,0;-.0812,-5.2992,0;-1.3964,-4.5655,0;-8.6734,2.8196,0;-4.3115,-.713,0;.3263,-4.386,0;-1.1878,-3.0357,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-7.9396,.3587,0;-8.1924,1.019,0;-6.2115,1.7775,0;-5.9586,1.1171,0;-1.4908,-.1031,0;-7.0265,-.0488,0;-4.5792,-4.2598,0;-5.5738,-4.3635,0;-5.0247,-4.809,0;-6.123,-3.918,0;-6.2266,-2.9234,0;-6.6721,-3.4725,0;-9.8555,4.5086,0;-8.9216,4.8661,0;-9.5673,5.1543,0;-8.2759,4.5779,0;-7.9183,3.6441,0;-7.6301,4.2898,0;-9.7861,2.9289,0;-10.1437,3.8628,0;-10.4318,3.2171,0;-.4005,-.9428,0;-1.3951,-1.0464,0;-5.4284,-.762,0;-5.0209,.1512,0;-4.1337,-3.7107,0;-4.2374,-2.7161,0;-.2969,-1.9374,0;-3.1391,-3.607,0;-5.232,-2.8197,0;-.5015,2.0426,0;-2.0823,-1.6881,0;-2.8898,-1.8216,0;.5079,-2.4236,0;

Duplicates CHEMBL5191530_m2_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191530_m2_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191530_m2_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191530_m2_s0_t1.sdf

Formula	C₂₄H₃₉N₄O₁₁S
MW	591.65
InChIKey	CKKVMFRNNQDJJS-TYCCDMIGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-1.58
logP	1.9098
PSA	226.12
MR	148.069
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-531.36597
PM7_Total_Energy_ev	-7648.34291
PM7_Electronic_Energy_ev	-77330.05202
PM7_Dipole_Debye	22.86197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.099
PM7_LUMO_Energy_ev	2.273
PM7_COSMO_Area_square_ang	540.49
PM7_COSMO_Volue_cubic_ang	697.59
PM7_Electron_Affinity_ev	-2.273
PM7_Ionization_Energy_ev	6.099
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-1.913
PM7_Electronigativity_ev	1.913
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	0.4371200430004778
OPENEYE_Name	(2~{S},3~{S})-3-[[(2~{S})-2-[(1-~{tert}-butoxycarbonylazetidin-3-yl)methoxycarbonylamino]-4-methyl-pentanoyl]amino]-2-hydroxy-1-oxo-4-[(3~{S})-2-oxopyrrolidin-3-yl]butane-1-sulfonate
SMILES	C1(=O)C(CCN1)CC(C(C(=O)S(=O)(=O)[O-])O)NC(=O)C(CC(C)C)NC(=O)OCC2CN(C2)C(=O)OC(C)(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]([C@@H](C(=O)S(=O)(=O)O)O)C[C@@H]1CCNC1=O)NC(=O)OCC1CN(C1)C(=O)OC(C)(C)C)C
InChI	1/C24H40N4O11S/c1-13(2)8-17(27-22(33)38-12-14-10-28(11-14)23(34)39-24(3,4)5)20(31)26-16(9-15-6-7-25-19(15)30)18(29)21(32)40(35,36)37/h13-18,29H,6-12H2,1-5H3,(H,25,30)(H,26,31)(H,27,33)(H,35,36,37)/p-1/fC24H39N4O11S/h25-27H/q-1
InChI_3D	1S/C24H40N4O11S/c1-13(2)8-17(27-22(33)38-12-14-10-28(11-14)23(34)39-24(3,4)5)20(31)26-16(9-15-6-7-25-19(15)30)18(29)21(32)40(35,36)37/h13-18,29H,6-12H2,1-5H3,(H,25,30)(H,26,31)(H,27,33)(H,35,36,37)/t15-,16-,17-,18-/m0/s1
AuxInfo	1/1/N:12,13,14,15,16,6,7,19,17,8,9,18,23,11,10,20,22,2,1,3,21,5,4,24,25,27,28,26,31,30,32,37,34,33,29,35,36,39,38,40/E:(1,2)(3,4,5)(10,11)(35,36,37)/F:m/E:m/CRV:40.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s1s6;s8s9;;;;;;s10;s11;;s2s17;s2;s3s19;s12s13s19;s14s15s16;s1s7;s4s8s9;s3s20;s5s22;;d1;s2;d3;d4;d5;;;d21;s4s24;s5s18;s21s29d35d36;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s25;s27;s28;s31;/rC:-1.308,.9518,0;-.6905,-2.9838,0;-2.1963,-3.0061,0;-7.6859,2.6623,0;-4.2078,-1.7076,0;;.3118,.9518,0;-7.7358,.8153,0;-6.4152,1.3209,0;-1.0015,0,0;-6.8227,.4078,0;-5.0765,-4.3117,0;-6.1748,-3.4207,0;-9.3885,4.6873,0;-8.0971,4.111,0;-9.9649,3.3959,0;-.8978,-.9946,0;-5.2246,-.3054,0;-4.1856,-3.2134,0;-.7942,-1.9892,0;-.5869,-3.9785,0;-3.1909,-3.1097,0;-5.1802,-3.317,0;-9.031,3.7534,0;-.5007,1.5426,0;-7.3283,1.7284,0;-1.7888,-2.0929,0;-3.2946,-2.1151,0;1.2395,-4.7935,0;-2.2592,1.2604,0;.3041,-2.8802,0;-1.6093,-3.8156,0;-7.0559,3.4389,0;-5.0173,-2.2947,0;.7339,-3.4728,0;-.0812,-5.2992,0;-1.3964,-4.5655,0;-8.6734,2.8196,0;-4.3115,-.713,0;.3263,-4.386,0;-1.1878,-3.0357,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-7.9396,.3587,0;-8.1924,1.019,0;-6.2115,1.7775,0;-5.9586,1.1171,0;-1.4908,-.1031,0;-7.0265,-.0488,0;-4.5792,-4.2598,0;-5.5738,-4.3635,0;-5.0247,-4.809,0;-6.123,-3.918,0;-6.2266,-2.9234,0;-6.6721,-3.4725,0;-9.8555,4.5086,0;-8.9216,4.8661,0;-9.5673,5.1543,0;-8.2759,4.5779,0;-7.9183,3.6441,0;-7.6301,4.2898,0;-9.7861,2.9289,0;-10.1437,3.8628,0;-10.4318,3.2171,0;-.4005,-.9428,0;-1.3951,-1.0464,0;-5.4284,-.762,0;-5.0209,.1512,0;-4.1337,-3.7107,0;-4.2374,-2.7161,0;-.2969,-1.9374,0;-3.1391,-3.607,0;-5.232,-2.8197,0;-.5015,2.0426,0;-2.0823,-1.6881,0;-2.8898,-1.8216,0;.5079,-2.4236,0;
Duplicates	CHEMBL5191530_m2_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191530_m2_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191530_m2_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191530_m2_s0_t1.sdf