CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192379 (106006)

Formula C₁₈H₁₆N₄O₆S

MW 416.41

InChIKey GPMSLJIYNWBYEL-MNHPLXCQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.34

logP 0.9021

PSA 175.09

MR 105.326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.69379

PM7_Total_Energy_ev -5118.58927

PM7_Electronic_Energy_ev -40310.99436

PM7_Dipole_Debye 9.10466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev -2.241

PM7_COSMO_Area_square_ang 383.92

PM7_COSMO_Volue_cubic_ang 447.89

PM7_Electron_Affinity_ev 2.241

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -5.896

PM7_Electronigativity_ev 5.896

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 4.755515184678522

OPENEYE_Name (2~{S},5~{R},6~{R})-6-[(3-carboxyquinoxaline-2-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES c1ccc2c(c1)nc(c(n2)C(=O)O)C(=O)NC3C(=O)N4C3SC(C4C(=O)O)(C)C

Canonical_SMILES OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1nc2ccccc2nc1C(=O)O

InChI 1/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/f/h21,25,27H

InChI_3D 1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/t11-,12+,15-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,13,14,10,9,15,11,12,16,19,20,22,21,24,23,25,27,26,28,29/E:(1,2)(25,26)(27,28)/F:17,18,1,2,3,4,5,6,7,8,13,14,10,9,15,11,12,16,19,20,22,21,24,23,27,25,28,26,29/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s7;s8;;s9;s12;s13;s14;s16;s16;s5d7;s6d8;s9s14s15;s10s13;d9;d10;d11;d12;s11;s12;s15s16;s1;s2;s3;s4;s13;s14;s15;s17;s17;s17;s18;s18;s18;s22;s27;s28;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;8.2363,1.7535,0;4.9888,.8776,0;4.3408,-1.5036,0;10.0674,1.028,0;7.3703,1.2533,0;9.48,.2188,0;7.8706,.3873,0;9.0736,-.6952,0;8.866,-1.6734,0;10.7382,-1.2353,0;2.6012,.5067,0;2.6038,-1.5046,0;8.7365,.8876,0;5.855,.3778,0;8.4948,2.7195,0;4.9885,1.8776,0;5.2069,-1.0037,0;11.062,.924,0;4.3407,-2.5036,0;9.6603,1.9414,0;8.079,-.591,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;7.1202,1.6862,0;9.9131,-.031,0;7.4038,.2079,0;8.3769,-1.5696,0;9.3551,-1.7772,0;8.7623,-2.1625,0;10.8925,-.7597,0;10.5839,-1.7109,0;11.2138,-1.3896,0;5.8551,-.1222,0;4.7736,-2.7537,0;9.954,2.3461,0;

Duplicates ChEBI192379

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192379.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192379.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192379.sdf

Formula	C₁₈H₁₆N₄O₆S
MW	416.41
InChIKey	GPMSLJIYNWBYEL-MNHPLXCQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.34
logP	0.9021
PSA	175.09
MR	105.326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.69379
PM7_Total_Energy_ev	-5118.58927
PM7_Electronic_Energy_ev	-40310.99436
PM7_Dipole_Debye	9.10466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	-2.241
PM7_COSMO_Area_square_ang	383.92
PM7_COSMO_Volue_cubic_ang	447.89
PM7_Electron_Affinity_ev	2.241
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-5.896
PM7_Electronigativity_ev	5.896
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	4.755515184678522
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[(3-carboxyquinoxaline-2-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	c1ccc2c(c1)nc(c(n2)C(=O)O)C(=O)NC3C(=O)N4C3SC(C4C(=O)O)(C)C
Canonical_SMILES	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1nc2ccccc2nc1C(=O)O
InChI	1/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/f/h21,25,27H
InChI_3D	1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/t11-,12+,15-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,13,14,10,9,15,11,12,16,19,20,22,21,24,23,25,27,26,28,29/E:(1,2)(25,26)(27,28)/F:17,18,1,2,3,4,5,6,7,8,13,14,10,9,15,11,12,16,19,20,22,21,24,23,27,25,28,26,29/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s7;s8;;s9;s12;s13;s14;s16;s16;s5d7;s6d8;s9s14s15;s10s13;d9;d10;d11;d12;s11;s12;s15s16;s1;s2;s3;s4;s13;s14;s15;s17;s17;s17;s18;s18;s18;s22;s27;s28;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;8.2363,1.7535,0;4.9888,.8776,0;4.3408,-1.5036,0;10.0674,1.028,0;7.3703,1.2533,0;9.48,.2188,0;7.8706,.3873,0;9.0736,-.6952,0;8.866,-1.6734,0;10.7382,-1.2353,0;2.6012,.5067,0;2.6038,-1.5046,0;8.7365,.8876,0;5.855,.3778,0;8.4948,2.7195,0;4.9885,1.8776,0;5.2069,-1.0037,0;11.062,.924,0;4.3407,-2.5036,0;9.6603,1.9414,0;8.079,-.591,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;7.1202,1.6862,0;9.9131,-.031,0;7.4038,.2079,0;8.3769,-1.5696,0;9.3551,-1.7772,0;8.7623,-2.1625,0;10.8925,-.7597,0;10.5839,-1.7109,0;11.2138,-1.3896,0;5.8551,-.1222,0;4.7736,-2.7537,0;9.954,2.3461,0;
Duplicates	ChEBI192379
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192379.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192379.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192379.sdf