CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6446_m1_p7 (2839)

Formula C₁₅H₁₀I₄NO₄

MW 775.87

InChIKey XUIIKFGFIJCVMT-XFNUBGKYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.14

logP 3.8405

PSA 94.4

MR 126.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.75326

PM7_Total_Energy_ev -4238.80106

PM7_Electronic_Energy_ev -29466.56976

PM7_Dipole_Debye 8.08556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.706

PM7_LUMO_Energy_ev 0.935

PM7_COSMO_Area_square_ang 397.52

PM7_COSMO_Volue_cubic_ang 487.81

PM7_Electron_Affinity_ev -0.935

PM7_Ionization_Energy_ev 4.706

PM7_Energy_Gap_ev 5.641

PM7_Global_Hardness_ev 2.8205

PM7_Global_Softness_ev 0.35454706612302783

PM7_Chemical_Potential_ev -1.8855

PM7_Electronigativity_ev 1.8855

PM7_Back_Donation_Energy_ev -0.705125

PM7_Electrophilicity_ev 0.630226954440702

OPENEYE_Name (2~{S})-2-azaniumyl-3-[4-(3,5-diiodo-4-oxido-phenoxy)-3,5-diiodo-phenyl]propanoate

SMILES c1c(cc(c(c1I)Oc2cc(c(c(c2)I)[O-])I)I)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)[NH3+]

InChI 1/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/p-1/fC15H10I4NO4/h21h,20H/q-1

InChI_3D 1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/p+1/t12-/m0/s1

AuxInfo 1/1/N:1,2,14,3,4,5,6,11,12,9,10,15,7,8,13,23,24,21,22,16,19,17,18,20/E:(1,2)(4,5)(8,9)(10,11)(16,17)(18,19)(22,23)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCN+O-OO-OIIIIHHHHHHHHHH/rB:;;;d1s2;d3s4;;;s1d8;d2s8;s3d7;d4s7;;s5;s13s14;s15;s13;d13;s7;s6s8;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s15;s16;s16;s16;/rC:;-.8675,1.5027,0;3.2465,.1206,0;4.1207,1.6194,0;-.8675,.4975,0;3.248,1.1207,0;4.9816,.1131,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.1088,-.3857,0;4.9919,1.1182,0;-3.0994,.3603,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-4.0994,.3588,0;-2.6006,1.227,0;5.8439,-.3933,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;4.103,-1.3857,0;5.8601,1.6144,0;0,-.5,0;-1.3012,1.7514,0;2.8123,-.1274,0;4.1214,2.1194,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.3475,-.9377,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-3.896,-1.2569,0;

Duplicates ChEBI6446_m1_p7;ChEBI6447_m1_p7;ChEBI6485_m3_p7;ChEBI18332_p7;ChEBI30659_p7;ChEBI30660_s0_p7;ChEBI60302_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6446_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6446_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6446_m1_p7.sdf

Formula	C₁₅H₁₀I₄NO₄
MW	775.87
InChIKey	XUIIKFGFIJCVMT-XFNUBGKYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.14
logP	3.8405
PSA	94.4
MR	126.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.75326
PM7_Total_Energy_ev	-4238.80106
PM7_Electronic_Energy_ev	-29466.56976
PM7_Dipole_Debye	8.08556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.706
PM7_LUMO_Energy_ev	0.935
PM7_COSMO_Area_square_ang	397.52
PM7_COSMO_Volue_cubic_ang	487.81
PM7_Electron_Affinity_ev	-0.935
PM7_Ionization_Energy_ev	4.706
PM7_Energy_Gap_ev	5.641
PM7_Global_Hardness_ev	2.8205
PM7_Global_Softness_ev	0.35454706612302783
PM7_Chemical_Potential_ev	-1.8855
PM7_Electronigativity_ev	1.8855
PM7_Back_Donation_Energy_ev	-0.705125
PM7_Electrophilicity_ev	0.630226954440702
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[4-(3,5-diiodo-4-oxido-phenoxy)-3,5-diiodo-phenyl]propanoate
SMILES	c1c(cc(c(c1I)Oc2cc(c(c(c2)I)[O-])I)I)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)[NH3+]
InChI	1/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/p-1/fC15H10I4NO4/h21h,20H/q-1
InChI_3D	1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,2,14,3,4,5,6,11,12,9,10,15,7,8,13,23,24,21,22,16,19,17,18,20/E:(1,2)(4,5)(8,9)(10,11)(16,17)(18,19)(22,23)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCN+O-OO-OIIIIHHHHHHHHHH/rB:;;;d1s2;d3s4;;;s1d8;d2s8;s3d7;d4s7;;s5;s13s14;s15;s13;d13;s7;s6s8;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s15;s16;s16;s16;/rC:;-.8675,1.5027,0;3.2465,.1206,0;4.1207,1.6194,0;-.8675,.4975,0;3.248,1.1207,0;4.9816,.1131,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.1088,-.3857,0;4.9919,1.1182,0;-3.0994,.3603,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-4.0994,.3588,0;-2.6006,1.227,0;5.8439,-.3933,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;4.103,-1.3857,0;5.8601,1.6144,0;0,-.5,0;-1.3012,1.7514,0;2.8123,-.1274,0;4.1214,2.1194,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.3475,-.9377,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-3.896,-1.2569,0;
Duplicates	ChEBI6446_m1_p7;ChEBI6447_m1_p7;ChEBI6485_m3_p7;ChEBI18332_p7;ChEBI30659_p7;ChEBI30660_s0_p7;ChEBI60302_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6446_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6446_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6446_m1_p7.sdf