CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31365_m1 (9336)

Formula C₂₂H₂₈N₉O₉S₂

MW 626.64

InChIKey SMSRCGPDNDCXFR-LJJCUMSYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 18

HB_Donor 4

HB_Acceptor 11

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP -1.67

logP -2.2399

PSA 280.09

MR 154.39

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.36662

PM7_Total_Energy_ev -7767.48348

PM7_Electronic_Energy_ev -80927.37372

PM7_Dipole_Debye 9.12188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.158

PM7_LUMO_Energy_ev 1.598

PM7_COSMO_Area_square_ang 504.76

PM7_COSMO_Volue_cubic_ang 682.55

PM7_Electron_Affinity_ev -1.598

PM7_Ionization_Energy_ev 6.158

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -2.28

PM7_Electronigativity_ev 2.28

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 0.6702423929860752

OPENEYE_Name (6~{R},7~{S})-7-[[(2~{R},3~{S})-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-3-hydroxy-butanoyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1(nnnn1C)SCC2=C(N3C(=O)C(C3SC2)(NC(=O)C(C(C)O)NC(=O)N4C(=O)C(=O)N(CC4)CC)OC)C(=O)[O-]

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

InChI 1/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/p-1/fC22H28N9O9S2/h23-24H/q-1

InChI_3D 1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1

AuxInfo 1/1/N:15,16,17,18,20,12,11,10,19,22,3,21,2,8,5,4,7,6,13,9,1,14,31,30,23,24,25,26,29,28,27,39,37,34,33,32,36,35,38,40,41,42/E:(36,37)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;;s2;;;s3;;s11;;s6s13;;;;;s3;s15;s8;s16s21;d1;s23;d24;s1s17s25;s2s6s13;s4s9s11;s5s12s20;s8s14;s9s21;s7;d4;d5;d6;d7;d8;d9;s22;s14s18;s10s13;s1s19;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s30;s31;s39;/rC:2.5973,-.504,0;-.8716,-.4998,0;;-6.9763,4.8694,0;-6.9763,5.8745,0;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-6.1089,3.3718,0;.0001,1.0055,0;-5.2415,4.8694,0;-5.2415,5.8745,0;-1.7374,1.0058,0;-2.7429,1.0058,0;-6.1089,8.382,0;-7.2429,1.8718,0;3.7147,-1.8938,0;-2.7429,3.7558,0;.8653,-.5013,0;-6.1089,7.382,0;-5.2429,1.8718,0;-6.2429,1.8718,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-6.1089,4.3718,0;-6.1089,6.382,0;-3.7429,1.0058,0;-5.2429,2.8718,0;-.0079,-2.0011,0;-7.8417,4.3682,0;-7.8438,6.372,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-6.975,2.8718,0;-6.2429,.8718,0;-2.7429,2.7558,0;-.8713,1.5112,0;1.7305,-1.0026,0;.1718,1.4751,0;.4924,.9183,0;-4.749,4.9558,0;-5.0714,4.3993,0;-5.0687,6.3437,0;-4.7493,5.7868,0;-1.8679,1.4885,0;-6.6089,8.382,0;-5.6089,8.382,0;-6.1089,8.882,0;-7.2429,2.3718,0;-7.2429,1.3718,0;-7.7429,1.8718,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;-2.2429,3.7558,0;-3.2429,3.7558,0;-2.7429,4.2558,0;.6146,-.9339,0;1.1159,-.0687,0;-5.6089,7.382,0;-6.6089,7.382,0;-5.2429,1.3718,0;-6.2429,2.3718,0;-3.9929,.5728,0;-4.8099,3.1218,0;-6.6759,.6218,0;

Duplicates ChEBI31365_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31365_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31365_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31365_m1.sdf

Formula	C₂₂H₂₈N₉O₉S₂
MW	626.64
InChIKey	SMSRCGPDNDCXFR-LJJCUMSYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	18
HB_Donor	4
HB_Acceptor	11
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	-1.67
logP	-2.2399
PSA	280.09
MR	154.39
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.36662
PM7_Total_Energy_ev	-7767.48348
PM7_Electronic_Energy_ev	-80927.37372
PM7_Dipole_Debye	9.12188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.158
PM7_LUMO_Energy_ev	1.598
PM7_COSMO_Area_square_ang	504.76
PM7_COSMO_Volue_cubic_ang	682.55
PM7_Electron_Affinity_ev	-1.598
PM7_Ionization_Energy_ev	6.158
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-2.28
PM7_Electronigativity_ev	2.28
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	0.6702423929860752
OPENEYE_Name	(6~{R},7~{S})-7-[[(2~{R},3~{S})-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-3-hydroxy-butanoyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1(nnnn1C)SCC2=C(N3C(=O)C(C3SC2)(NC(=O)C(C(C)O)NC(=O)N4C(=O)C(=O)N(CC4)CC)OC)C(=O)[O-]
Canonical_SMILES	CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@]1(OC)C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)[C@@H](O)C
InChI	1/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/p-1/fC22H28N9O9S2/h23-24H/q-1
InChI_3D	1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1
AuxInfo	1/1/N:15,16,17,18,20,12,11,10,19,22,3,21,2,8,5,4,7,6,13,9,1,14,31,30,23,24,25,26,29,28,27,39,37,34,33,32,36,35,38,40,41,42/E:(36,37)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;;s2;;;s3;;s11;;s6s13;;;;;s3;s15;s8;s16s21;d1;s23;d24;s1s17s25;s2s6s13;s4s9s11;s5s12s20;s8s14;s9s21;s7;d4;d5;d6;d7;d8;d9;s22;s14s18;s10s13;s1s19;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s30;s31;s39;/rC:2.5973,-.504,0;-.8716,-.4998,0;;-6.9763,4.8694,0;-6.9763,5.8745,0;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-6.1089,3.3718,0;.0001,1.0055,0;-5.2415,4.8694,0;-5.2415,5.8745,0;-1.7374,1.0058,0;-2.7429,1.0058,0;-6.1089,8.382,0;-7.2429,1.8718,0;3.7147,-1.8938,0;-2.7429,3.7558,0;.8653,-.5013,0;-6.1089,7.382,0;-5.2429,1.8718,0;-6.2429,1.8718,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-6.1089,4.3718,0;-6.1089,6.382,0;-3.7429,1.0058,0;-5.2429,2.8718,0;-.0079,-2.0011,0;-7.8417,4.3682,0;-7.8438,6.372,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-6.975,2.8718,0;-6.2429,.8718,0;-2.7429,2.7558,0;-.8713,1.5112,0;1.7305,-1.0026,0;.1718,1.4751,0;.4924,.9183,0;-4.749,4.9558,0;-5.0714,4.3993,0;-5.0687,6.3437,0;-4.7493,5.7868,0;-1.8679,1.4885,0;-6.6089,8.382,0;-5.6089,8.382,0;-6.1089,8.882,0;-7.2429,2.3718,0;-7.2429,1.3718,0;-7.7429,1.8718,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;-2.2429,3.7558,0;-3.2429,3.7558,0;-2.7429,4.2558,0;.6146,-.9339,0;1.1159,-.0687,0;-5.6089,7.382,0;-6.6089,7.382,0;-5.2429,1.3718,0;-6.2429,2.3718,0;-3.9929,.5728,0;-4.8099,3.1218,0;-6.6759,.6218,0;
Duplicates	ChEBI31365_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31365_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31365_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31365_m1.sdf