CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183908_s0 (98654)

Formula C₁₀H₁₂N₄O₅S

MW 300.29

InChIKey OQVRCWUMFBNYKF-QUEJPTBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.74

logP 2.6069

PSA 154.03

MR 72.6712

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.99039

PM7_Total_Energy_ev -3786.48575

PM7_Electronic_Energy_ev -24265.62659

PM7_Dipole_Debye 5.84471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 287.83

PM7_COSMO_Volue_cubic_ang 313.94

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -4.742

PM7_Electronigativity_ev 4.742

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 2.9165452658884568

OPENEYE_Name (1~{R},2~{S})-5-[(~{E})-carbamoylazo]-6-hydroxy-1-methyl-indoline-2-sulfonic acid

SMILES c1c2c(cc(c1N=NC(=O)N)O)N(C(C2)S(=O)(=O)O)C

Canonical_SMILES NC(=O)/N=N/c1cc2C[C@@H](N(c2cc1O)C)S(=O)(=O)O

InChI 1/C10H12N4O5S/c1-14-7-4-8(15)6(12-13-10(11)16)2-5(7)3-9(14)20(17,18)19/h2,4,9,15H,3H2,1H3,(H2,11,16)(H,17,18,19)/f/h17H,11H2

InChI_3D 1S/C10H12N4O5S/c1-14-7-4-8(15)6(12-13-10(11)16)2-5(7)3-9(14)20(17,18)19/h2,4,9,15H,3H2,1H3,(H2,11,16)(H,17,18,19)/b13-12+/t9-/m0/s1

AuxInfo 1/1/N:10,1,8,2,3,4,5,6,9,7,14,11,12,13,18,15,16,17,19,20/E:(17,18,19)/F:10,1,8,2,3,4,5,6,9,7,14,11,12,13,18,15,19,16,17,20/E:(18,19)/CRV:20.6/rA:32cCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;s8;;s4;s7w11;s5s9s10;s7;d7;;;s6;;s9d16d17s19;s1;s2;s8;s8;s9;s10;s10;s10;s14;s14;s18;s19;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.736,1.0058,0;0,1.0058,0;-2.5974,-.5038,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,2.268,0;-.8653,-.5013,0;-1.732,-.0025,0;2.6938,1.3169,0;-3.4641,-.005,0;-2.5959,-1.5038,0;5.2554,.0745,0;3.9172,-1.4118,0;-.8675,1.5032,0;5.3295,-1.3377,0;4.5863,-.6686,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-3.4648,.495,0;-3.8967,-.2556,0;-1.2998,1.252,0;5.805,-1.1832,0;

Duplicates ChEBI183908_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183908_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183908_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183908_s0.sdf

Formula	C₁₀H₁₂N₄O₅S
MW	300.29
InChIKey	OQVRCWUMFBNYKF-QUEJPTBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.74
logP	2.6069
PSA	154.03
MR	72.6712
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.99039
PM7_Total_Energy_ev	-3786.48575
PM7_Electronic_Energy_ev	-24265.62659
PM7_Dipole_Debye	5.84471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	287.83
PM7_COSMO_Volue_cubic_ang	313.94
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-4.742
PM7_Electronigativity_ev	4.742
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	2.9165452658884568
OPENEYE_Name	(1~{R},2~{S})-5-[(~{E})-carbamoylazo]-6-hydroxy-1-methyl-indoline-2-sulfonic acid
SMILES	c1c2c(cc(c1N=NC(=O)N)O)N(C(C2)S(=O)(=O)O)C
Canonical_SMILES	NC(=O)/N=N/c1cc2C[C@@H](N(c2cc1O)C)S(=O)(=O)O
InChI	1/C10H12N4O5S/c1-14-7-4-8(15)6(12-13-10(11)16)2-5(7)3-9(14)20(17,18)19/h2,4,9,15H,3H2,1H3,(H2,11,16)(H,17,18,19)/f/h17H,11H2
InChI_3D	1S/C10H12N4O5S/c1-14-7-4-8(15)6(12-13-10(11)16)2-5(7)3-9(14)20(17,18)19/h2,4,9,15H,3H2,1H3,(H2,11,16)(H,17,18,19)/b13-12+/t9-/m0/s1
AuxInfo	1/1/N:10,1,8,2,3,4,5,6,9,7,14,11,12,13,18,15,16,17,19,20/E:(17,18,19)/F:10,1,8,2,3,4,5,6,9,7,14,11,12,13,18,15,19,16,17,20/E:(18,19)/CRV:20.6/rA:32cCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;s8;;s4;s7w11;s5s9s10;s7;d7;;;s6;;s9d16d17s19;s1;s2;s8;s8;s9;s10;s10;s10;s14;s14;s18;s19;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.736,1.0058,0;0,1.0058,0;-2.5974,-.5038,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,2.268,0;-.8653,-.5013,0;-1.732,-.0025,0;2.6938,1.3169,0;-3.4641,-.005,0;-2.5959,-1.5038,0;5.2554,.0745,0;3.9172,-1.4118,0;-.8675,1.5032,0;5.3295,-1.3377,0;4.5863,-.6686,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-3.4648,.495,0;-3.8967,-.2556,0;-1.2998,1.252,0;5.805,-1.1832,0;
Duplicates	ChEBI183908_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183908_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183908_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183908_s0.sdf