CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109795_t0 (10552)

Formula C₁₀H₁₁N₃O₅S

MW 285.27

InChIKey QESIFQPLMXNLJI-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.34

logP 2.1779

PSA 138.28

MR 69.9004

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.67501

PM7_Total_Energy_ev -3584.07383

PM7_Electronic_Energy_ev -22895.59656

PM7_Dipole_Debye 11.22064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.733

PM7_LUMO_Energy_ev -1.8

PM7_COSMO_Area_square_ang 271.24

PM7_COSMO_Volue_cubic_ang 304.06

PM7_Electron_Affinity_ev 1.8

PM7_Ionization_Energy_ev 10.733

PM7_Energy_Gap_ev 8.933

PM7_Global_Hardness_ev 4.4665

PM7_Global_Softness_ev 0.2238889510802642

PM7_Chemical_Potential_ev -6.2665

PM7_Electronigativity_ev 6.2665

PM7_Back_Donation_Energy_ev -1.116625

PM7_Electrophilicity_ev 4.395950100750028

OPENEYE_Name 5-(aziridin-1-yl)-4-methylsulfonyl-2-nitro-benzamide

SMILES c1c(c(cc(c1N2CC2)S(=O)(=O)C)[N+](=O)[O-])C(=O)N

Canonical_SMILES NC(=O)c1cc(N2CC2)c(cc1[N](=O)O)S(=O)(=O)C

InChI 1/C10H11N3O5S/c1-19(17,18)9-5-7(13(15)16)6(10(11)14)4-8(9)12-2-3-12/h4-5H,2-3H2,1H3,(H2,11,14)/f/h11H2

InChI_3D 1S/C10H12N3O5S/c1-19(17,18)9-5-7(13(15)16)6(10(11)14)4-8(9)12-2-3-12/h4-5H,2-3H2,1H3,(H2,11,14)(H,15,16)

AuxInfo 1/1/N:10,8,9,1,2,3,5,4,6,7,12,11,13,15,14,16,17,18,19/E:(2,3)(15,16)(17,18)/F:m/E:m/CRV:13.5,19.6/rA:30nCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;s8;;s4s8s9;s7;s5;s13;d7;d13;;;s6s10d17d18;s1;s2;s8;s8;s9;s9;s10;s10;s10;s12;s12;/rC:1.372,2.3682,0;-.3631,3.3733,0;1.3721,3.3683,0;.5,1.8682,0;.5089,3.8733,0;-.372,2.3682,0;2.2396,3.8657,0;;1,0,0;-2.7576,1.0002,0;.5,.8682,0;3.1041,3.3632,0;.5133,4.8733,0;-.3505,5.3771,0;2.2425,4.8657,0;1.3816,5.3695,0;-1.3926,.6302,0;-2.3875,2.3652,0;-1.8901,1.4977,0;1.8046,2.1176,0;-.7946,3.6259,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.5089,.5665,0;-3.1913,.7515,0;-3.0063,1.434,0;3.5378,3.6119,0;3.1026,2.8632,0;

Duplicates CHEMBL109795_t0;CHEMBL109795_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109795_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109795_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109795_t0.sdf

Formula	C₁₀H₁₁N₃O₅S
MW	285.27
InChIKey	QESIFQPLMXNLJI-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.34
logP	2.1779
PSA	138.28
MR	69.9004
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.67501
PM7_Total_Energy_ev	-3584.07383
PM7_Electronic_Energy_ev	-22895.59656
PM7_Dipole_Debye	11.22064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.733
PM7_LUMO_Energy_ev	-1.8
PM7_COSMO_Area_square_ang	271.24
PM7_COSMO_Volue_cubic_ang	304.06
PM7_Electron_Affinity_ev	1.8
PM7_Ionization_Energy_ev	10.733
PM7_Energy_Gap_ev	8.933
PM7_Global_Hardness_ev	4.4665
PM7_Global_Softness_ev	0.2238889510802642
PM7_Chemical_Potential_ev	-6.2665
PM7_Electronigativity_ev	6.2665
PM7_Back_Donation_Energy_ev	-1.116625
PM7_Electrophilicity_ev	4.395950100750028
OPENEYE_Name	5-(aziridin-1-yl)-4-methylsulfonyl-2-nitro-benzamide
SMILES	c1c(c(cc(c1N2CC2)S(=O)(=O)C)[N+](=O)[O-])C(=O)N
Canonical_SMILES	NC(=O)c1cc(N2CC2)c(cc1[N](=O)O)S(=O)(=O)C
InChI	1/C10H11N3O5S/c1-19(17,18)9-5-7(13(15)16)6(10(11)14)4-8(9)12-2-3-12/h4-5H,2-3H2,1H3,(H2,11,14)/f/h11H2
InChI_3D	1S/C10H12N3O5S/c1-19(17,18)9-5-7(13(15)16)6(10(11)14)4-8(9)12-2-3-12/h4-5H,2-3H2,1H3,(H2,11,14)(H,15,16)
AuxInfo	1/1/N:10,8,9,1,2,3,5,4,6,7,12,11,13,15,14,16,17,18,19/E:(2,3)(15,16)(17,18)/F:m/E:m/CRV:13.5,19.6/rA:30nCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;s8;;s4s8s9;s7;s5;s13;d7;d13;;;s6s10d17d18;s1;s2;s8;s8;s9;s9;s10;s10;s10;s12;s12;/rC:1.372,2.3682,0;-.3631,3.3733,0;1.3721,3.3683,0;.5,1.8682,0;.5089,3.8733,0;-.372,2.3682,0;2.2396,3.8657,0;;1,0,0;-2.7576,1.0002,0;.5,.8682,0;3.1041,3.3632,0;.5133,4.8733,0;-.3505,5.3771,0;2.2425,4.8657,0;1.3816,5.3695,0;-1.3926,.6302,0;-2.3875,2.3652,0;-1.8901,1.4977,0;1.8046,2.1176,0;-.7946,3.6259,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.5089,.5665,0;-3.1913,.7515,0;-3.0063,1.434,0;3.5378,3.6119,0;3.1026,2.8632,0;
Duplicates	CHEMBL109795_t0;CHEMBL109795_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109795_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109795_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109795_t0.sdf