CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI280152_t1 (108711)

Formula C₁₆H₁₇N₆O₇S₂

MW 469.47

InChIKey HOUHSZQRFRENDB-IKWNNGFRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 13

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -0.6

logP 0.0766

PSA 221.54

MR 117.679

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.39258

PM7_Total_Energy_ev -5729.20516

PM7_Electronic_Energy_ev -47617.47519

PM7_Dipole_Debye 16.41333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.236

PM7_LUMO_Energy_ev 0.972

PM7_COSMO_Area_square_ang 407.12

PM7_COSMO_Volue_cubic_ang 496.88

PM7_Electron_Affinity_ev -0.972

PM7_Ionization_Energy_ev 5.236

PM7_Energy_Gap_ev 6.208

PM7_Global_Hardness_ev 3.104

PM7_Global_Softness_ev 0.32216494845360827

PM7_Chemical_Potential_ev -2.132

PM7_Electronigativity_ev 2.132

PM7_Back_Donation_Energy_ev -0.776

PM7_Electrophilicity_ev 0.7321881443298969

OPENEYE_Name (2~{R},3~{R},6~{Z},8~{S})-6-[(2~{Z})-2-allyloxyimino-2-(2-aminothiazol-4-yl)acetyl]imino-2-methylsulfonyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate

SMILES c1c(nc(s1)N)C(=NOCC=C)C(=O)N=C2C(=O)N3C(C(CN3C2)S(=O)(=O)C)C(=O)[O-]

Canonical_SMILES C=CCO/N=C(/c1csc(n1)N)C(=O)/N=C1/CN2N(C1=O)[C@@H]([C@@H](C2)S(=O)(=O)C)C(=O)O

InChI 1/C16H18N6O7S2/c1-3-4-29-20-11(9-7-30-16(17)19-9)13(23)18-8-5-21-6-10(31(2,27)28)12(15(25)26)22(21)14(8)24/h3,7,10,12H,1,4-6H2,2H3,(H2,17,19)(H,25,26)/p-1/fC16H17N6O7S2/h17H2/q-1

InChI_3D 1S/C16H18N6O7S2/c1-3-4-29-20-11(9-7-30-16(17)19-9)13(23)18-8-5-21-6-10(31(2,27)28)12(15(25)26)22(21)14(8)24/h3,7,10,12H,1,4-6H2,2H3,(H2,17,19)(H,25,26)/b18-8-,20-11-/t10-,12+/m1/s1

AuxInfo 1/1/N:7,15,8,16,13,12,1,14,2,5,9,4,11,6,10,3,21,22,17,18,20,19,25,23,24,28,26,27,29,30,31/E:(25,26)(27,28)/F:m/E:m/CRV:31.6/rA:48cCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OSSHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;d7;s2;s4;s9;s5;;s6s13;;s8;s2d3;w9;s4s6;s12s13s19;s3;s11w14;d6;d10;d11;;;s10;s16s18;s1s3;s5s15d26d27;s1;s4;s5;s7;s7;s8;s12;s12;s13;s13;s15;s15;s15;s16;s16;s21;s21;/rC:-7.0597,1.8986,0;-6.0664,1.7828,0;-6.388,3.3724,0;-.5952,-.8105,0;;-2.5043,-.7942,0;-7.6099,-2.532,0;-6.61,-2.5421,0;-5.5752,.9118,0;-1.3151,-2.4056,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;2.0529,1.8298,0;-6.1013,-1.6811,0;-5.6511,2.694,0;-6.0838,.0508,0;-1.5501,-.4949,0;-1.54,.5051,0;-6.2735,4.3658,0;-4.0839,.0307,0;-2.8229,-1.7421,0;-2.3101,-2.5051,0;-4.0665,1.7626,0;.641,1.9109,0;1.9718,.4179,0;-.7314,-3.2176,0;-5.5926,-.8202,0;-7.2625,2.8781,0;1.3064,1.1644,0;-7.3974,1.5299,0;-.1635,-1.0627,0;.3699,-.3364,0;-7.8643,-2.9625,0;-7.8556,-2.0965,0;-6.3644,-2.9776,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;1.7202,2.2031,0;2.3856,1.4566,0;2.4261,2.1625,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;-6.675,4.6638,0;-5.8147,4.5646,0;

Duplicates ChEBI280152_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000280000-0000280249/ChEBI280152_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000280000-0000280249/ChEBI280152_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000280000-0000280249/ChEBI280152_t1.sdf

Formula	C₁₆H₁₇N₆O₇S₂
MW	469.47
InChIKey	HOUHSZQRFRENDB-IKWNNGFRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	13
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-0.6
logP	0.0766
PSA	221.54
MR	117.679
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.39258
PM7_Total_Energy_ev	-5729.20516
PM7_Electronic_Energy_ev	-47617.47519
PM7_Dipole_Debye	16.41333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.236
PM7_LUMO_Energy_ev	0.972
PM7_COSMO_Area_square_ang	407.12
PM7_COSMO_Volue_cubic_ang	496.88
PM7_Electron_Affinity_ev	-0.972
PM7_Ionization_Energy_ev	5.236
PM7_Energy_Gap_ev	6.208
PM7_Global_Hardness_ev	3.104
PM7_Global_Softness_ev	0.32216494845360827
PM7_Chemical_Potential_ev	-2.132
PM7_Electronigativity_ev	2.132
PM7_Back_Donation_Energy_ev	-0.776
PM7_Electrophilicity_ev	0.7321881443298969
OPENEYE_Name	(2~{R},3~{R},6~{Z},8~{S})-6-[(2~{Z})-2-allyloxyimino-2-(2-aminothiazol-4-yl)acetyl]imino-2-methylsulfonyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate
SMILES	c1c(nc(s1)N)C(=NOCC=C)C(=O)N=C2C(=O)N3C(C(CN3C2)S(=O)(=O)C)C(=O)[O-]
Canonical_SMILES	C=CCO/N=C(/c1csc(n1)N)C(=O)/N=C1/CN2N(C1=O)[C@@H]([C@@H](C2)S(=O)(=O)C)C(=O)O
InChI	1/C16H18N6O7S2/c1-3-4-29-20-11(9-7-30-16(17)19-9)13(23)18-8-5-21-6-10(31(2,27)28)12(15(25)26)22(21)14(8)24/h3,7,10,12H,1,4-6H2,2H3,(H2,17,19)(H,25,26)/p-1/fC16H17N6O7S2/h17H2/q-1
InChI_3D	1S/C16H18N6O7S2/c1-3-4-29-20-11(9-7-30-16(17)19-9)13(23)18-8-5-21-6-10(31(2,27)28)12(15(25)26)22(21)14(8)24/h3,7,10,12H,1,4-6H2,2H3,(H2,17,19)(H,25,26)/b18-8-,20-11-/t10-,12+/m1/s1
AuxInfo	1/1/N:7,15,8,16,13,12,1,14,2,5,9,4,11,6,10,3,21,22,17,18,20,19,25,23,24,28,26,27,29,30,31/E:(25,26)(27,28)/F:m/E:m/CRV:31.6/rA:48cCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OSSHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;d7;s2;s4;s9;s5;;s6s13;;s8;s2d3;w9;s4s6;s12s13s19;s3;s11w14;d6;d10;d11;;;s10;s16s18;s1s3;s5s15d26d27;s1;s4;s5;s7;s7;s8;s12;s12;s13;s13;s15;s15;s15;s16;s16;s21;s21;/rC:-7.0597,1.8986,0;-6.0664,1.7828,0;-6.388,3.3724,0;-.5952,-.8105,0;;-2.5043,-.7942,0;-7.6099,-2.532,0;-6.61,-2.5421,0;-5.5752,.9118,0;-1.3151,-2.4056,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;2.0529,1.8298,0;-6.1013,-1.6811,0;-5.6511,2.694,0;-6.0838,.0508,0;-1.5501,-.4949,0;-1.54,.5051,0;-6.2735,4.3658,0;-4.0839,.0307,0;-2.8229,-1.7421,0;-2.3101,-2.5051,0;-4.0665,1.7626,0;.641,1.9109,0;1.9718,.4179,0;-.7314,-3.2176,0;-5.5926,-.8202,0;-7.2625,2.8781,0;1.3064,1.1644,0;-7.3974,1.5299,0;-.1635,-1.0627,0;.3699,-.3364,0;-7.8643,-2.9625,0;-7.8556,-2.0965,0;-6.3644,-2.9776,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;1.7202,2.2031,0;2.3856,1.4566,0;2.4261,2.1625,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;-6.675,4.6638,0;-5.8147,4.5646,0;
Duplicates	ChEBI280152_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000280000-0000280249/ChEBI280152_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000280000-0000280249/ChEBI280152_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000280000-0000280249/ChEBI280152_t1.sdf