CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3493_t0 (1309)

Formula C₂₅H₂₇N₉O₈S₂

MW 645.66

InChIKey GCFBRXLSHGKWDP-NYPIAOHINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 17

HB_Donor 4

HB_Acceptor 11

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP -2.06

logP -0.5165

PSA 270.86

MR 164.194

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.55658

PM7_Total_Energy_ev -7824.4551

PM7_Electronic_Energy_ev -75493.52351

PM7_Dipole_Debye 6.02094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 576.29

PM7_COSMO_Volue_cubic_ang 699.18

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -5.182

PM7_Electronigativity_ev 5.182

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 3.3250525012382366

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{R})-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1cc(ccc1C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CSc4nnnn4C)NC(=O)N5C(=O)C(=O)N(CC5)CC)O

Canonical_SMILES CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c1ccc(cc1)O)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C

InChI 1/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/f/h26-27,40H

InChI_3D 1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1

AuxInfo 1/1/N:21,22,24,1,2,3,4,18,17,16,23,5,9,6,25,19,8,14,12,11,10,20,13,15,7,33,34,26,27,28,29,32,31,30,41,39,37,36,35,38,42,40,43,44/E:(4,5)(6,7)(40,41)/F:21,22,24,1,2,3,4,18,17,16,23,5,9,6,25,19,8,14,12,11,10,20,13,15,7,33,34,26,27,28,29,32,31,30,41,39,37,36,35,42,38,40,43,44/E:(4,5)(6,7)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;;s10;;s8;;;s9;;s17;s12;s19;;;s9;s21;s5s14;d7;s26;d27;s7s22s28;s8s12s20;s10s15s17;s11s18s24;s14s19;s15s25;d10;d11;d12;d13;d14;d15;s6;s13;s16s20;s7s23;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s33;s34;s41;s42;/rC:-7.4904,1.0043,0;-7.4904,2.7393,0;-8.4956,1.0043,0;-8.4956,2.7393,0;-6.9929,1.8718,0;-9.0033,1.8718,0;2.5973,-.504,0;-.8716,-.4998,0;;-3.5095,4.8694,0;-3.5095,5.8745,0;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-4.3769,3.3718,0;.0001,1.0055,0;-5.2443,4.8694,0;-5.2443,5.8745,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-4.3769,8.382,0;3.7147,-1.8938,0;.8653,-.5013,0;-4.3769,7.382,0;-5.2429,1.8718,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-4.3769,4.3718,0;-4.3769,6.382,0;-3.7429,1.0058,0;-5.2429,2.8718,0;-2.6441,4.3682,0;-2.642,6.372,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;-3.5108,2.8718,0;-10.0033,1.8718,0;-1.7399,-1.9985,0;-.8713,1.5112,0;1.7305,-1.0026,0;-7.2398,.5717,0;-7.2398,3.172,0;-8.7443,.5706,0;-8.7443,3.1731,0;.1718,1.4751,0;.4924,.9183,0;-5.7368,4.9558,0;-5.4144,4.3993,0;-5.4171,6.3437,0;-5.7365,5.7868,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-3.8769,8.382,0;-4.8769,8.382,0;-4.3769,8.882,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;.6146,-.9339,0;1.1159,-.0687,0;-4.8769,7.382,0;-3.8769,7.382,0;-5.2429,1.3718,0;-3.9929,.5728,0;-5.6759,3.1218,0;-10.2533,1.4388,0;-1.7407,-2.4985,0;

Duplicates ChEBI3493_t0;ChEBI95224_t0;ChEBI184853_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3493_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3493_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3493_t0.sdf

Formula	C₂₅H₂₇N₉O₈S₂
MW	645.66
InChIKey	GCFBRXLSHGKWDP-NYPIAOHINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	17
HB_Donor	4
HB_Acceptor	11
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	-2.06
logP	-0.5165
PSA	270.86
MR	164.194
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.55658
PM7_Total_Energy_ev	-7824.4551
PM7_Electronic_Energy_ev	-75493.52351
PM7_Dipole_Debye	6.02094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	576.29
PM7_COSMO_Volue_cubic_ang	699.18
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-5.182
PM7_Electronigativity_ev	5.182
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	3.3250525012382366
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{R})-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1cc(ccc1C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CSc4nnnn4C)NC(=O)N5C(=O)C(=O)N(CC5)CC)O
Canonical_SMILES	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c1ccc(cc1)O)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C
InChI	1/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/f/h26-27,40H
InChI_3D	1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1
AuxInfo	1/1/N:21,22,24,1,2,3,4,18,17,16,23,5,9,6,25,19,8,14,12,11,10,20,13,15,7,33,34,26,27,28,29,32,31,30,41,39,37,36,35,38,42,40,43,44/E:(4,5)(6,7)(40,41)/F:21,22,24,1,2,3,4,18,17,16,23,5,9,6,25,19,8,14,12,11,10,20,13,15,7,33,34,26,27,28,29,32,31,30,41,39,37,36,35,42,38,40,43,44/E:(4,5)(6,7)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;;s10;;s8;;;s9;;s17;s12;s19;;;s9;s21;s5s14;d7;s26;d27;s7s22s28;s8s12s20;s10s15s17;s11s18s24;s14s19;s15s25;d10;d11;d12;d13;d14;d15;s6;s13;s16s20;s7s23;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s33;s34;s41;s42;/rC:-7.4904,1.0043,0;-7.4904,2.7393,0;-8.4956,1.0043,0;-8.4956,2.7393,0;-6.9929,1.8718,0;-9.0033,1.8718,0;2.5973,-.504,0;-.8716,-.4998,0;;-3.5095,4.8694,0;-3.5095,5.8745,0;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-4.3769,3.3718,0;.0001,1.0055,0;-5.2443,4.8694,0;-5.2443,5.8745,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-4.3769,8.382,0;3.7147,-1.8938,0;.8653,-.5013,0;-4.3769,7.382,0;-5.2429,1.8718,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-4.3769,4.3718,0;-4.3769,6.382,0;-3.7429,1.0058,0;-5.2429,2.8718,0;-2.6441,4.3682,0;-2.642,6.372,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;-3.5108,2.8718,0;-10.0033,1.8718,0;-1.7399,-1.9985,0;-.8713,1.5112,0;1.7305,-1.0026,0;-7.2398,.5717,0;-7.2398,3.172,0;-8.7443,.5706,0;-8.7443,3.1731,0;.1718,1.4751,0;.4924,.9183,0;-5.7368,4.9558,0;-5.4144,4.3993,0;-5.4171,6.3437,0;-5.7365,5.7868,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-3.8769,8.382,0;-4.8769,8.382,0;-4.3769,8.882,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;.6146,-.9339,0;1.1159,-.0687,0;-4.8769,7.382,0;-3.8769,7.382,0;-5.2429,1.3718,0;-3.9929,.5728,0;-5.6759,3.1218,0;-10.2533,1.4388,0;-1.7407,-2.4985,0;
Duplicates	ChEBI3493_t0;ChEBI95224_t0;ChEBI184853_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3493_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3493_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3493_t0.sdf