CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103359_s0 (3465)

Formula C₄₅H₄₉N₅O₁₉S

MW 995.96

InChIKey CZBGHYGILOWOEN-IDCBKGPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 70

Number_Rings 5

Number_Bonds 123

Rotat_Bonds 32

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 24

HB_Donor 4

HB_Acceptor 11

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 24

Lipinski_Violations 2

XLogP3 0

XLogP 3.44

logP 4.9097

PSA 332.64

MR 243.528

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -657.75977

PM7_Total_Energy_ev -12905.31406

PM7_Electronic_Energy_ev -183792.06235

PM7_Dipole_Debye 2.33523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 702.72

PM7_COSMO_Volue_cubic_ang 1168.11

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 3.114694085888048

OPENEYE_Name (2~{R},5~{R},6~{R})-6-[[(2~{S})-2-[[2-[[2,3-bis(methoxycarbonyloxy)benzoyl]-[5-[[2,3-bis(methoxycarbonyloxy)benzoyl]amino]pentyl]amino]acetyl]amino]-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)NC(=O)CN(C(=O)c4cccc(c4OC(=O)OC)OC(=O)OC)CCCCCNC(=O)c5cccc(c5OC(=O)OC)OC(=O)OC

Canonical_SMILES COC(=O)Oc1c(cccc1C(=O)N(CC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@H]2C(=O)O)(C)C)c1ccccc1)CCCCCNC(=O)c1cccc(c1OC(=O)OC)OC(=O)OC)OC(=O)OC

InChI 1/C45H49N5O19S/c1-45(2)34(40(56)57)50-38(55)31(39(50)70-45)48-36(53)30(24-15-9-7-10-16-24)47-29(51)23-49(37(54)26-18-14-20-28(67-42(59)63-4)33(26)69-44(61)65-6)22-12-8-11-21-46-35(52)25-17-13-19-27(66-41(58)62-3)32(25)68-43(60)64-5/h7,9-10,13-20,30-31,34,39H,8,11-12,21-23H2,1-6H3,(H,46,52)(H,47,51)(H,48,53)(H,56,57)/f/h46-48,56H

InChI_3D 1S/C45H49N5O19S/c1-45(2)34(40(56)57)50-38(55)31(39(50)70-45)48-36(53)30(24-15-9-7-10-16-24)47-29(51)23-49(37(54)26-18-14-20-28(67-42(59)63-4)33(26)69-44(61)65-6)22-12-8-11-21-46-35(52)25-17-13-19-27(66-41(58)62-3)32(25)68-43(60)64-5/h7,9-10,13-20,30-31,34,39H,8,11-12,21-23H2,1-6H3,(H,46,52)(H,47,51)(H,48,53)(H,56,57)/t30-,31+,34+,39+/m0/s1

AuxInfo 1/1/N:33,34,35,36,37,38,1,40,2,3,41,42,4,5,8,9,6,7,10,11,43,44,39,14,12,13,15,16,23,45,29,17,18,30,20,24,21,19,31,22,25,26,27,28,32,47,49,48,50,46,55,52,56,53,51,54,61,57,58,59,60,66,67,68,69,62,63,64,65,70/E:(1,2)(9,10)(15,16)(56,57)/F:33,34,35,36,37,38,1,40,2,3,41,42,4,5,8,9,6,7,10,11,43,44,39,14,12,13,15,16,23,45,29,17,18,30,20,24,21,19,31,22,25,26,27,28,32,47,49,48,50,46,55,52,56,53,51,61,54,57,58,59,60,66,67,68,69,62,63,64,65,70/E:(1,2)(9,10)(15,16)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6;s7;d8s9;d10;d11;d12s15;d13s16;;s12;s13;;;;;;;;s19;s22;s29;s30;s32;s32;;;;;s23;;s40;s40;s41;s42;s14s24;s19s30s31;s20s43;s24s29;s23s45;s21s39s44;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;s22;s15s25;s16s26;s17s27;s18s28;s25s35;s26s36;s27s37;s28s38;s31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s47;s48;s49;s61;/rC:-6.2604,.866,0;-5.7629,1.7335,0;-5.7629,-.0015,0;-10.2973,7.3608,0;-1.64,7.3661,0;-9.4312,6.8609,0;-1.64,6.3661,0;-4.7577,1.7335,0;-4.7577,-.0015,0;-10.3031,8.3609,0;-.7769,7.8712,0;-8.5622,7.366,0;-.7679,5.866,0;-4.25,.866,0;-9.4341,8.866,0;.0951,7.3711,0;-8.5592,8.3712,0;.104,6.366,0;0,-1.0001,0;-7.6962,6.866,0;-.7679,4.866,0;1.5442,-2.2228,0;-1.634,2.366,0;-1.5,.866,0;-10.309,10.3609,0;.9523,8.8762,0;-7.6976,9.8737,0;1.6251,4.4955,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-11.1838,11.8557,0;1.8094,10.3813,0;-6.836,11.3763,0;.7635,2.993,0;-1.634,3.366,0;-4.232,5.866,0;-5.0981,6.366,0;-3.366,5.366,0;-5.9641,6.866,0;-2.5,4.866,0;-2.5,.866,0;1,-1.0001,0;-6.8301,7.366,0;-1,0,0;-2.5,1.866,0;-1.634,4.366,0;-.7071,-1.7072,0;-7.6962,5.866,0;.0981,4.366,0;2.1318,-3.0319,0;-.7679,1.866,0;-1,1.7321,0;-11.172,9.8558,0;.0833,9.3711,0;-8.5651,10.3712,0;2.4926,3.9981,0;.5497,-2.3271,0;-9.44,9.866,0;.9582,7.8762,0;-7.6947,8.8737,0;1.6221,5.4955,0;-10.3149,11.3609,0;1.8153,9.3813,0;-6.8331,10.3763,0;.7605,3.993,0;1.9514,.3089,0;-6.7604,.866,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-10.7296,7.1096,0;-2.0738,7.6148,0;-9.4305,6.3609,0;-2.0726,6.1154,0;-4.509,2.1673,0;-4.509,-.4352,0;-10.7373,8.6089,0;-.7791,8.3712,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-10.9364,12.2902,0;-11.4313,11.4213,0;-11.6183,12.1032,0;2.3094,10.3843,0;1.3094,10.3783,0;1.8065,10.8813,0;-6.336,11.3777,0;-7.336,11.3748,0;-6.8375,11.8763,0;.2635,2.9915,0;1.2635,2.9944,0;.765,2.493,0;-2.134,3.366,0;-1.134,3.366,0;-3.982,6.299,0;-4.482,5.433,0;-5.3481,5.933,0;-4.8481,6.799,0;-3.116,5.799,0;-3.616,4.933,0;-6.2141,6.433,0;-5.7141,7.299,0;-2.25,5.299,0;-2.75,4.433,0;-2.5,.366,0;-6.8301,7.866,0;-1.25,-.433,0;-2.933,2.116,0;.3462,-2.7839,0;

Duplicates CHEMBL103359_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103359_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103359_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103359_s0.sdf

Formula	C₄₅H₄₉N₅O₁₉S
MW	995.96
InChIKey	CZBGHYGILOWOEN-IDCBKGPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	70
Number_Rings	5
Number_Bonds	123
Rotat_Bonds	32
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	24
HB_Donor	4
HB_Acceptor	11
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	24
Lipinski_Violations	2
XLogP3	0
XLogP	3.44
logP	4.9097
PSA	332.64
MR	243.528
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-657.75977
PM7_Total_Energy_ev	-12905.31406
PM7_Electronic_Energy_ev	-183792.06235
PM7_Dipole_Debye	2.33523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	702.72
PM7_COSMO_Volue_cubic_ang	1168.11
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	3.114694085888048
OPENEYE_Name	(2~{R},5~{R},6~{R})-6-[[(2~{S})-2-[[2-[[2,3-bis(methoxycarbonyloxy)benzoyl]-[5-[[2,3-bis(methoxycarbonyloxy)benzoyl]amino]pentyl]amino]acetyl]amino]-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)NC(=O)CN(C(=O)c4cccc(c4OC(=O)OC)OC(=O)OC)CCCCCNC(=O)c5cccc(c5OC(=O)OC)OC(=O)OC
Canonical_SMILES	COC(=O)Oc1c(cccc1C(=O)N(CC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@H]2C(=O)O)(C)C)c1ccccc1)CCCCCNC(=O)c1cccc(c1OC(=O)OC)OC(=O)OC)OC(=O)OC
InChI	1/C45H49N5O19S/c1-45(2)34(40(56)57)50-38(55)31(39(50)70-45)48-36(53)30(24-15-9-7-10-16-24)47-29(51)23-49(37(54)26-18-14-20-28(67-42(59)63-4)33(26)69-44(61)65-6)22-12-8-11-21-46-35(52)25-17-13-19-27(66-41(58)62-3)32(25)68-43(60)64-5/h7,9-10,13-20,30-31,34,39H,8,11-12,21-23H2,1-6H3,(H,46,52)(H,47,51)(H,48,53)(H,56,57)/f/h46-48,56H
InChI_3D	1S/C45H49N5O19S/c1-45(2)34(40(56)57)50-38(55)31(39(50)70-45)48-36(53)30(24-15-9-7-10-16-24)47-29(51)23-49(37(54)26-18-14-20-28(67-42(59)63-4)33(26)69-44(61)65-6)22-12-8-11-21-46-35(52)25-17-13-19-27(66-41(58)62-3)32(25)68-43(60)64-5/h7,9-10,13-20,30-31,34,39H,8,11-12,21-23H2,1-6H3,(H,46,52)(H,47,51)(H,48,53)(H,56,57)/t30-,31+,34+,39+/m0/s1
AuxInfo	1/1/N:33,34,35,36,37,38,1,40,2,3,41,42,4,5,8,9,6,7,10,11,43,44,39,14,12,13,15,16,23,45,29,17,18,30,20,24,21,19,31,22,25,26,27,28,32,47,49,48,50,46,55,52,56,53,51,54,61,57,58,59,60,66,67,68,69,62,63,64,65,70/E:(1,2)(9,10)(15,16)(56,57)/F:33,34,35,36,37,38,1,40,2,3,41,42,4,5,8,9,6,7,10,11,43,44,39,14,12,13,15,16,23,45,29,17,18,30,20,24,21,19,31,22,25,26,27,28,32,47,49,48,50,46,55,52,56,53,51,61,54,57,58,59,60,66,67,68,69,62,63,64,65,70/E:(1,2)(9,10)(15,16)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6;s7;d8s9;d10;d11;d12s15;d13s16;;s12;s13;;;;;;;;s19;s22;s29;s30;s32;s32;;;;;s23;;s40;s40;s41;s42;s14s24;s19s30s31;s20s43;s24s29;s23s45;s21s39s44;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;s22;s15s25;s16s26;s17s27;s18s28;s25s35;s26s36;s27s37;s28s38;s31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s47;s48;s49;s61;/rC:-6.2604,.866,0;-5.7629,1.7335,0;-5.7629,-.0015,0;-10.2973,7.3608,0;-1.64,7.3661,0;-9.4312,6.8609,0;-1.64,6.3661,0;-4.7577,1.7335,0;-4.7577,-.0015,0;-10.3031,8.3609,0;-.7769,7.8712,0;-8.5622,7.366,0;-.7679,5.866,0;-4.25,.866,0;-9.4341,8.866,0;.0951,7.3711,0;-8.5592,8.3712,0;.104,6.366,0;0,-1.0001,0;-7.6962,6.866,0;-.7679,4.866,0;1.5442,-2.2228,0;-1.634,2.366,0;-1.5,.866,0;-10.309,10.3609,0;.9523,8.8762,0;-7.6976,9.8737,0;1.6251,4.4955,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-11.1838,11.8557,0;1.8094,10.3813,0;-6.836,11.3763,0;.7635,2.993,0;-1.634,3.366,0;-4.232,5.866,0;-5.0981,6.366,0;-3.366,5.366,0;-5.9641,6.866,0;-2.5,4.866,0;-2.5,.866,0;1,-1.0001,0;-6.8301,7.366,0;-1,0,0;-2.5,1.866,0;-1.634,4.366,0;-.7071,-1.7072,0;-7.6962,5.866,0;.0981,4.366,0;2.1318,-3.0319,0;-.7679,1.866,0;-1,1.7321,0;-11.172,9.8558,0;.0833,9.3711,0;-8.5651,10.3712,0;2.4926,3.9981,0;.5497,-2.3271,0;-9.44,9.866,0;.9582,7.8762,0;-7.6947,8.8737,0;1.6221,5.4955,0;-10.3149,11.3609,0;1.8153,9.3813,0;-6.8331,10.3763,0;.7605,3.993,0;1.9514,.3089,0;-6.7604,.866,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-10.7296,7.1096,0;-2.0738,7.6148,0;-9.4305,6.3609,0;-2.0726,6.1154,0;-4.509,2.1673,0;-4.509,-.4352,0;-10.7373,8.6089,0;-.7791,8.3712,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-10.9364,12.2902,0;-11.4313,11.4213,0;-11.6183,12.1032,0;2.3094,10.3843,0;1.3094,10.3783,0;1.8065,10.8813,0;-6.336,11.3777,0;-7.336,11.3748,0;-6.8375,11.8763,0;.2635,2.9915,0;1.2635,2.9944,0;.765,2.493,0;-2.134,3.366,0;-1.134,3.366,0;-3.982,6.299,0;-4.482,5.433,0;-5.3481,5.933,0;-4.8481,6.799,0;-3.116,5.799,0;-3.616,4.933,0;-6.2141,6.433,0;-5.7141,7.299,0;-2.25,5.299,0;-2.75,4.433,0;-2.5,.366,0;-6.8301,7.866,0;-1.25,-.433,0;-2.933,2.116,0;.3462,-2.7839,0;
Duplicates	CHEMBL103359_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103359_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103359_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103359_s0.sdf