CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112073_s0_t0 (13203)

Formula C₁₃H₁₇N₃O₇S

MW 359.35

InChIKey ILQGOGISNAREPA-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.1

logP 0.8526

PSA 164.75

MR 86.7393

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.86641

PM7_Total_Energy_ev -4624.03779

PM7_Electronic_Energy_ev -33921.06651

PM7_Dipole_Debye 5.8526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.502

PM7_LUMO_Energy_ev -1.872

PM7_COSMO_Area_square_ang 338.49

PM7_COSMO_Volue_cubic_ang 391.15

PM7_Electron_Affinity_ev 1.872

PM7_Ionization_Energy_ev 10.502

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -6.187

PM7_Electronigativity_ev 6.187

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 4.435569988412515

OPENEYE_Name 5-(aziridin-1-yl)-~{N}-[(2~{R})-2,3-dihydroxypropyl]-2-methylsulfonyl-4-nitro-benzamide

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

Canonical_SMILES OC[C@@H](CNC(=O)c1cc(N2CC2)c(cc1S(=O)(=O)C)[N](=O)O)O

InChI 1/C13H17N3O7S/c1-24(22,23)12-5-11(16(20)21)10(15-2-3-15)4-9(12)13(19)14-6-8(18)7-17/h4-5,8,17-18H,2-3,6-7H2,1H3,(H,14,19)/f/h14H

InChI_3D 1S/C13H18N3O7S/c1-24(22,23)12-5-11(16(20)21)10(15-2-3-15)4-9(12)13(19)14-6-8(18)7-17/h4-5,8,17-18H,2-3,6-7H2,1H3,(H,14,19)(H,20,21)/t8-/m1/s1

AuxInfo 1/1/N:10,8,9,1,2,11,12,13,3,4,5,6,7,15,14,16,22,23,18,17,19,20,21,24/E:(2,3)(20,21)(22,23)/F:m/E:m/CRV:16.5,24.6/rA:41cCCCCCCCCCCCCCNNN+O-OOOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;;s8;;;;s11s12;s4s8s9;s7s11;s5;s16;d7;d16;;;s12;s13;s6s10d20d21;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s22;s23;/rC:-.3675,2.3657,0;1.3675,3.3709,0;-.3675,3.3709,0;.5,1.8682,0;1.3675,2.3657,0;.5,3.8786,0;-1.8856,4.2414,0;;1,0,0;.5,5.8786,0;-3.6177,4.2363,0;-5.3527,5.2312,0;-4.4852,4.7338,0;.5,.8682,0;-2.7502,3.7389,0;2.2328,1.8644,0;3.0995,2.3632,0;-1.8886,5.2414,0;2.2313,.8644,0;-.5,4.8786,0;1.5,4.8786,0;-6.2202,5.7286,0;-4.9826,3.8663,0;.5,4.8786,0;-.8001,2.1151,0;1.8012,3.6196,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;0,5.8786,0;1,5.8786,0;.5,6.3786,0;-3.3689,4.6701,0;-3.8664,3.8026,0;-5.6014,4.7975,0;-5.1039,5.6649,0;-4.2364,5.1675,0;-2.7487,3.2389,0;-6.6524,5.4774,0;-4.7313,3.434,0;

Duplicates CHEMBL112073_s0_t0;CHEMBL112073_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112073_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112073_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112073_s0_t0.sdf

Formula	C₁₃H₁₇N₃O₇S
MW	359.35
InChIKey	ILQGOGISNAREPA-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.1
logP	0.8526
PSA	164.75
MR	86.7393
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.86641
PM7_Total_Energy_ev	-4624.03779
PM7_Electronic_Energy_ev	-33921.06651
PM7_Dipole_Debye	5.8526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.502
PM7_LUMO_Energy_ev	-1.872
PM7_COSMO_Area_square_ang	338.49
PM7_COSMO_Volue_cubic_ang	391.15
PM7_Electron_Affinity_ev	1.872
PM7_Ionization_Energy_ev	10.502
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-6.187
PM7_Electronigativity_ev	6.187
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	4.435569988412515
OPENEYE_Name	5-(aziridin-1-yl)-~{N}-[(2~{R})-2,3-dihydroxypropyl]-2-methylsulfonyl-4-nitro-benzamide
SMILES	c1c(c(cc(c1N2CC2)[N+](=O)[O-])S(=O)(=O)C)C(=O)NCC(CO)O
Canonical_SMILES	OC[C@@H](CNC(=O)c1cc(N2CC2)c(cc1S(=O)(=O)C)[N](=O)O)O
InChI	1/C13H17N3O7S/c1-24(22,23)12-5-11(16(20)21)10(15-2-3-15)4-9(12)13(19)14-6-8(18)7-17/h4-5,8,17-18H,2-3,6-7H2,1H3,(H,14,19)/f/h14H
InChI_3D	1S/C13H18N3O7S/c1-24(22,23)12-5-11(16(20)21)10(15-2-3-15)4-9(12)13(19)14-6-8(18)7-17/h4-5,8,17-18H,2-3,6-7H2,1H3,(H,14,19)(H,20,21)/t8-/m1/s1
AuxInfo	1/1/N:10,8,9,1,2,11,12,13,3,4,5,6,7,15,14,16,22,23,18,17,19,20,21,24/E:(2,3)(20,21)(22,23)/F:m/E:m/CRV:16.5,24.6/rA:41cCCCCCCCCCCCCCNNN+O-OOOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;;s8;;;;s11s12;s4s8s9;s7s11;s5;s16;d7;d16;;;s12;s13;s6s10d20d21;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s22;s23;/rC:-.3675,2.3657,0;1.3675,3.3709,0;-.3675,3.3709,0;.5,1.8682,0;1.3675,2.3657,0;.5,3.8786,0;-1.8856,4.2414,0;;1,0,0;.5,5.8786,0;-3.6177,4.2363,0;-5.3527,5.2312,0;-4.4852,4.7338,0;.5,.8682,0;-2.7502,3.7389,0;2.2328,1.8644,0;3.0995,2.3632,0;-1.8886,5.2414,0;2.2313,.8644,0;-.5,4.8786,0;1.5,4.8786,0;-6.2202,5.7286,0;-4.9826,3.8663,0;.5,4.8786,0;-.8001,2.1151,0;1.8012,3.6196,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;0,5.8786,0;1,5.8786,0;.5,6.3786,0;-3.3689,4.6701,0;-3.8664,3.8026,0;-5.6014,4.7975,0;-5.1039,5.6649,0;-4.2364,5.1675,0;-2.7487,3.2389,0;-6.6524,5.4774,0;-4.7313,3.434,0;
Duplicates	CHEMBL112073_s0_t0;CHEMBL112073_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112073_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112073_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112073_s0_t0.sdf