CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184344_p0 (99079)

Formula C₁₅H₁₄INO₇S

MW 479.24

InChIKey HPQMRLCNKPMUJD-CMLSCEPHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.55

logP 4.0006

PSA 144.53

MR 96.955

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.42638

PM7_Total_Energy_ev -4684.13435

PM7_Electronic_Energy_ev -32632.22963

PM7_Dipole_Debye 3.27288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 366.47

PM7_COSMO_Volue_cubic_ang 426.97

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 3.0518343261355176

OPENEYE_Name (2~{R})-2-amino-3-[4-(3-iodo-4-sulfooxy-phenoxy)phenyl]propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)N)Oc2ccc(c(c2)I)OS(=O)(=O)O

Canonical_SMILES OC(=O)[C@@H](Cc1ccc(cc1)Oc1ccc(c(c1)I)OS(=O)(=O)O)N

InChI 1/C15H14INO7S/c16-12-8-11(5-6-14(12)24-25(20,21)22)23-10-3-1-9(2-4-10)7-13(17)15(18)19/h1-6,8,13H,7,17H2,(H,18,19)(H,20,21,22)/f/h18,20H

InChI_3D 1S/C15H14INO7S/c16-12-8-11(5-6-14(12)24-25(20,21)22)23-10-3-1-9(2-4-10)7-13(17)15(18)19/h1-6,8,13H,7,17H2,(H,18,19)(H,20,21,22)/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,14,7,8,9,10,12,15,11,13,25,16,17,20,18,19,21,22,23,24/E:(1,2)(3,4)(18,19)(20,21,22)/F:1,2,3,4,5,6,14,7,8,9,10,12,15,11,13,25,16,20,17,21,18,19,22,23,24/E:(1,2)(3,4)(21,22)/CRV:25.6/rA:39cCCCCCCCCCCCCCCCNOOOOOOOSIHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;s8;s13s14;s15;d13;;;s13;;s9s10;s11;d18d19s21s23;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,3.7616,0;-2.601,4.2579,0;-.8675,5.2656,0;;0,2.0104,0;-.866,4.2604,0;-2.6025,5.2631,0;-1.7357,5.772,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;1.5,-2.866,0;-4.4819,4.7638,0;-5.4895,6.4914,0;1.5,-1.134,0;-5.8495,5.1238,0;0,3.7604,0;-4.1219,6.1314,0;-4.9857,5.6276,0;-1.7372,6.772,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,3.2616,0;-3.0333,4.0066,0;-.4341,5.5149,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;-5.8473,4.6238,0;

Duplicates ChEBI184344_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184344_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184344_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184344_p0.sdf

Formula	C₁₅H₁₄INO₇S
MW	479.24
InChIKey	HPQMRLCNKPMUJD-CMLSCEPHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.55
logP	4.0006
PSA	144.53
MR	96.955
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.42638
PM7_Total_Energy_ev	-4684.13435
PM7_Electronic_Energy_ev	-32632.22963
PM7_Dipole_Debye	3.27288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	366.47
PM7_COSMO_Volue_cubic_ang	426.97
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	3.0518343261355176
OPENEYE_Name	(2~{R})-2-amino-3-[4-(3-iodo-4-sulfooxy-phenoxy)phenyl]propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)N)Oc2ccc(c(c2)I)OS(=O)(=O)O
Canonical_SMILES	OC(=O)[C@@H](Cc1ccc(cc1)Oc1ccc(c(c1)I)OS(=O)(=O)O)N
InChI	1/C15H14INO7S/c16-12-8-11(5-6-14(12)24-25(20,21)22)23-10-3-1-9(2-4-10)7-13(17)15(18)19/h1-6,8,13H,7,17H2,(H,18,19)(H,20,21,22)/f/h18,20H
InChI_3D	1S/C15H14INO7S/c16-12-8-11(5-6-14(12)24-25(20,21)22)23-10-3-1-9(2-4-10)7-13(17)15(18)19/h1-6,8,13H,7,17H2,(H,18,19)(H,20,21,22)/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,14,7,8,9,10,12,15,11,13,25,16,17,20,18,19,21,22,23,24/E:(1,2)(3,4)(18,19)(20,21,22)/F:1,2,3,4,5,6,14,7,8,9,10,12,15,11,13,25,16,20,17,21,18,19,22,23,24/E:(1,2)(3,4)(21,22)/CRV:25.6/rA:39cCCCCCCCCCCCCCCCNOOOOOOOSIHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;s8;s13s14;s15;d13;;;s13;;s9s10;s11;d18d19s21s23;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,3.7616,0;-2.601,4.2579,0;-.8675,5.2656,0;;0,2.0104,0;-.866,4.2604,0;-2.6025,5.2631,0;-1.7357,5.772,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;1.5,-2.866,0;-4.4819,4.7638,0;-5.4895,6.4914,0;1.5,-1.134,0;-5.8495,5.1238,0;0,3.7604,0;-4.1219,6.1314,0;-4.9857,5.6276,0;-1.7372,6.772,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,3.2616,0;-3.0333,4.0066,0;-.4341,5.5149,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;-5.8473,4.6238,0;
Duplicates	ChEBI184344_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184344_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184344_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184344_p0.sdf