CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105578_s0 (5778)

Formula C₄₄H₄₇N₅O₁₅S

MW 917.94

InChIKey OCOQSANSRNILSM-SSMOSKASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 65

Number_Rings 5

Number_Bonds 116

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 20

HB_Donor 4

HB_Acceptor 11

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 20

Lipinski_Violations 2

XLogP3 0

XLogP 2.19

logP 3.64

PSA 295.72

MR 232.825

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -531.32305

PM7_Total_Energy_ev -11576.45706

PM7_Electronic_Energy_ev -147270.6273

PM7_Dipole_Debye 2.54727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.345

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 738.52

PM7_COSMO_Volue_cubic_ang 1091.99

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 9.345

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -5.1315

PM7_Electronigativity_ev 5.1315

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 3.124752847988608

OPENEYE_Name (2~{R},5~{R},6~{R})-6-[[(2~{S})-2-[[2-[(2,3-diacetoxybenzoyl)-[4-[(2,3-diacetoxybenzoyl)amino]butyl]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)C)OC(=O)C)CCCCNC(=O)c5cccc(c5OC(=O)C)OC(=O)C

Canonical_SMILES O=C(CN(C(=O)c1cccc(c1OC(=O)C)OC(=O)C)CCCCNC(=O)c1cccc(c1OC(=O)C)OC(=O)C)N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@H]2C(=O)O)(C)C)c1ccccc1

InChI 1/C44H47N5O15S/c1-23(50)61-30-18-12-16-28(35(30)63-25(3)52)38(55)45-20-10-11-21-48(40(57)29-17-13-19-31(62-24(2)51)36(29)64-26(4)53)22-32(54)46-33(27-14-8-7-9-15-27)39(56)47-34-41(58)49-37(43(59)60)44(5,6)65-42(34)49/h7-9,12-19,33-34,37,42H,10-11,20-22H2,1-6H3,(H,45,55)(H,46,54)(H,47,56)(H,59,60)/f/h45-47,59H

InChI_3D 1S/C44H47N5O15S/c1-23(50)61-30-18-12-16-28(35(30)63-25(3)52)38(55)45-20-10-11-21-48(40(57)29-17-13-19-31(62-24(2)51)36(29)64-26(4)53)22-32(54)46-33(27-14-8-7-9-15-27)39(56)47-34-41(58)49-37(43(59)60)44(5,6)65-42(34)49/h7-9,12-19,33-34,37,42H,10-11,20-22H2,1-6H3,(H,45,55)(H,46,54)(H,47,56)(H,59,60)/t33-,34+,37+,42+/m0/s1

AuxInfo 1/1/N:33,34,35,36,37,38,1,2,3,40,41,4,5,8,9,6,7,10,11,42,43,39,25,26,27,28,14,12,13,15,16,23,44,29,17,18,30,20,24,21,19,31,22,32,46,48,47,49,45,56,57,58,59,54,51,55,52,50,53,60,61,62,63,64,65/E:(5,6)(8,9)(14,15)(59,60)/F:33,34,35,36,37,38,1,2,3,40,41,4,5,8,9,6,7,10,11,42,43,39,25,26,27,28,14,12,13,15,16,23,44,29,17,18,30,20,24,21,19,31,22,32,46,48,47,49,45,56,57,58,59,54,51,55,52,50,60,53,61,62,63,64,65/E:(5,6)(8,9)(14,15)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6;s7;d8s9;d10;d11;d12s15;d13s16;;s12;s13;;;;;;;;s19;s22;s29;s30;s25;s26;s27;s28;s32;s32;s23;;s40;s40;s41;s14s24;s19s30s31;s20s42;s24s29;s23s44;s21s39s43;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;s22;s15s25;s16s26;s17s27;s18s28;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;s46;s47;s48;s60;/rC:-2.5,4.6264,0;-3.3675,4.1289,0;-1.6325,4.1289,0;-10.9408,-7.0142,0;-3.3721,-6.384,0;-10.0748,-6.5142,0;-3.372,-5.384,0;-3.3675,3.1237,0;-1.6325,3.1237,0;-11.8098,-6.5193,0;-2.5089,-6.8891,0;-10.0777,-5.509,0;-2.5,-4.884,0;-2.5,2.616,0;-11.8127,-5.5141,0;-1.6369,-6.3891,0;-10.9467,-5.0038,0;-1.628,-5.384,0;0,-1.0001,0;-8.5622,-4.634,0;-2.5,-3.134,0;3.4665,-2.1846,0;-3.366,-.634,0;-1.5,.866,0;-12.6876,-4.0192,0;.0951,-6.3993,0;-10.0851,-3.5013,0;-.7576,-3.8865,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;-13.5565,-3.5243,0;.9581,-6.9044,0;-10.0881,-2.5013,0;.1099,-3.3891,0;3.8398,.6707,0;3.2822,-1.1694,0;-3.366,-1.634,0;-5.9641,-4.134,0;-5.0981,-3.634,0;-6.8301,-4.634,0;-4.2321,-3.134,0;-2.5,.866,0;1,-1.0001,0;-7.6962,-5.134,0;-1,0,0;-2.5,-.134,0;-3.366,-2.634,0;-.7071,-1.7072,0;-8.5622,-3.634,0;-1.634,-2.634,0;4.3326,-1.6848,0;-4.2321,-.134,0;-1,1.7321,0;-11.8245,-3.5141,0;.101,-5.3993,0;-9.2176,-3.9987,0;-1.6221,-3.384,0;3.4663,-3.1846,0;-12.6817,-5.0192,0;-.7739,-6.8942,0;-10.9497,-4.0038,0;-.7605,-4.8865,0;1.9514,.3089,0;-2.5,5.1264,0;-3.8001,4.3796,0;-1.1998,4.3796,0;-10.9393,-7.5142,0;-3.8058,-6.6328,0;-9.6414,-6.7635,0;-3.8046,-5.1334,0;-3.8012,2.875,0;-1.1988,2.875,0;-12.2417,-6.7712,0;-2.5111,-7.3891,0;0,.5,0;1.7477,-1.766,0;.9219,.4939,0;-13.3091,-3.0899,0;-13.804,-3.9588,0;-13.991,-3.2769,0;1.2107,-6.4729,0;.7056,-7.3359,0;1.3897,-7.157,0;-9.5881,-2.4998,0;-10.5881,-2.5028,0;-10.0896,-2.0013,0;-.1388,-2.9553,0;.3586,-3.8228,0;.5437,-3.1404,0;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;-3.866,-1.634,0;-2.866,-1.634,0;-6.2141,-3.701,0;-5.7141,-4.567,0;-4.8481,-4.067,0;-5.3481,-3.201,0;-7.0801,-4.201,0;-6.5801,-5.067,0;-3.9821,-3.567,0;-4.4821,-2.701,0;-3,.866,0;-7.6962,-5.634,0;-1.25,-.433,0;-2.067,-.384,0;3.8993,-3.4347,0;

Duplicates CHEMBL105578_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105578_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105578_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105578_s0.sdf

Formula	C₄₄H₄₇N₅O₁₅S
MW	917.94
InChIKey	OCOQSANSRNILSM-SSMOSKASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	65
Number_Rings	5
Number_Bonds	116
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	20
HB_Donor	4
HB_Acceptor	11
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	20
Lipinski_Violations	2
XLogP3	0
XLogP	2.19
logP	3.64
PSA	295.72
MR	232.825
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-531.32305
PM7_Total_Energy_ev	-11576.45706
PM7_Electronic_Energy_ev	-147270.6273
PM7_Dipole_Debye	2.54727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.345
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	738.52
PM7_COSMO_Volue_cubic_ang	1091.99
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	9.345
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-5.1315
PM7_Electronigativity_ev	5.1315
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	3.124752847988608
OPENEYE_Name	(2~{R},5~{R},6~{R})-6-[[(2~{S})-2-[[2-[(2,3-diacetoxybenzoyl)-[4-[(2,3-diacetoxybenzoyl)amino]butyl]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)C)OC(=O)C)CCCCNC(=O)c5cccc(c5OC(=O)C)OC(=O)C
Canonical_SMILES	O=C(CN(C(=O)c1cccc(c1OC(=O)C)OC(=O)C)CCCCNC(=O)c1cccc(c1OC(=O)C)OC(=O)C)N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@H]2C(=O)O)(C)C)c1ccccc1
InChI	1/C44H47N5O15S/c1-23(50)61-30-18-12-16-28(35(30)63-25(3)52)38(55)45-20-10-11-21-48(40(57)29-17-13-19-31(62-24(2)51)36(29)64-26(4)53)22-32(54)46-33(27-14-8-7-9-15-27)39(56)47-34-41(58)49-37(43(59)60)44(5,6)65-42(34)49/h7-9,12-19,33-34,37,42H,10-11,20-22H2,1-6H3,(H,45,55)(H,46,54)(H,47,56)(H,59,60)/f/h45-47,59H
InChI_3D	1S/C44H47N5O15S/c1-23(50)61-30-18-12-16-28(35(30)63-25(3)52)38(55)45-20-10-11-21-48(40(57)29-17-13-19-31(62-24(2)51)36(29)64-26(4)53)22-32(54)46-33(27-14-8-7-9-15-27)39(56)47-34-41(58)49-37(43(59)60)44(5,6)65-42(34)49/h7-9,12-19,33-34,37,42H,10-11,20-22H2,1-6H3,(H,45,55)(H,46,54)(H,47,56)(H,59,60)/t33-,34+,37+,42+/m0/s1
AuxInfo	1/1/N:33,34,35,36,37,38,1,2,3,40,41,4,5,8,9,6,7,10,11,42,43,39,25,26,27,28,14,12,13,15,16,23,44,29,17,18,30,20,24,21,19,31,22,32,46,48,47,49,45,56,57,58,59,54,51,55,52,50,53,60,61,62,63,64,65/E:(5,6)(8,9)(14,15)(59,60)/F:33,34,35,36,37,38,1,2,3,40,41,4,5,8,9,6,7,10,11,42,43,39,25,26,27,28,14,12,13,15,16,23,44,29,17,18,30,20,24,21,19,31,22,32,46,48,47,49,45,56,57,58,59,54,51,55,52,50,60,53,61,62,63,64,65/E:(5,6)(8,9)(14,15)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6;s7;d8s9;d10;d11;d12s15;d13s16;;s12;s13;;;;;;;;s19;s22;s29;s30;s25;s26;s27;s28;s32;s32;s23;;s40;s40;s41;s14s24;s19s30s31;s20s42;s24s29;s23s44;s21s39s43;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;s22;s15s25;s16s26;s17s27;s18s28;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;s46;s47;s48;s60;/rC:-2.5,4.6264,0;-3.3675,4.1289,0;-1.6325,4.1289,0;-10.9408,-7.0142,0;-3.3721,-6.384,0;-10.0748,-6.5142,0;-3.372,-5.384,0;-3.3675,3.1237,0;-1.6325,3.1237,0;-11.8098,-6.5193,0;-2.5089,-6.8891,0;-10.0777,-5.509,0;-2.5,-4.884,0;-2.5,2.616,0;-11.8127,-5.5141,0;-1.6369,-6.3891,0;-10.9467,-5.0038,0;-1.628,-5.384,0;0,-1.0001,0;-8.5622,-4.634,0;-2.5,-3.134,0;3.4665,-2.1846,0;-3.366,-.634,0;-1.5,.866,0;-12.6876,-4.0192,0;.0951,-6.3993,0;-10.0851,-3.5013,0;-.7576,-3.8865,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;-13.5565,-3.5243,0;.9581,-6.9044,0;-10.0881,-2.5013,0;.1099,-3.3891,0;3.8398,.6707,0;3.2822,-1.1694,0;-3.366,-1.634,0;-5.9641,-4.134,0;-5.0981,-3.634,0;-6.8301,-4.634,0;-4.2321,-3.134,0;-2.5,.866,0;1,-1.0001,0;-7.6962,-5.134,0;-1,0,0;-2.5,-.134,0;-3.366,-2.634,0;-.7071,-1.7072,0;-8.5622,-3.634,0;-1.634,-2.634,0;4.3326,-1.6848,0;-4.2321,-.134,0;-1,1.7321,0;-11.8245,-3.5141,0;.101,-5.3993,0;-9.2176,-3.9987,0;-1.6221,-3.384,0;3.4663,-3.1846,0;-12.6817,-5.0192,0;-.7739,-6.8942,0;-10.9497,-4.0038,0;-.7605,-4.8865,0;1.9514,.3089,0;-2.5,5.1264,0;-3.8001,4.3796,0;-1.1998,4.3796,0;-10.9393,-7.5142,0;-3.8058,-6.6328,0;-9.6414,-6.7635,0;-3.8046,-5.1334,0;-3.8012,2.875,0;-1.1988,2.875,0;-12.2417,-6.7712,0;-2.5111,-7.3891,0;0,.5,0;1.7477,-1.766,0;.9219,.4939,0;-13.3091,-3.0899,0;-13.804,-3.9588,0;-13.991,-3.2769,0;1.2107,-6.4729,0;.7056,-7.3359,0;1.3897,-7.157,0;-9.5881,-2.4998,0;-10.5881,-2.5028,0;-10.0896,-2.0013,0;-.1388,-2.9553,0;.3586,-3.8228,0;.5437,-3.1404,0;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;-3.866,-1.634,0;-2.866,-1.634,0;-6.2141,-3.701,0;-5.7141,-4.567,0;-4.8481,-4.067,0;-5.3481,-3.201,0;-7.0801,-4.201,0;-6.5801,-5.067,0;-3.9821,-3.567,0;-4.4821,-2.701,0;-3,.866,0;-7.6962,-5.634,0;-1.25,-.433,0;-2.067,-.384,0;3.8993,-3.4347,0;
Duplicates	CHEMBL105578_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105578_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105578_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105578_s0.sdf