CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00451_p7 (465)

Formula C₁₅H₁₀I₄NO₄

MW 775.87

InChIKey XUIIKFGFIJCVMT-XFNUBGKYNA-M

Entry_Date 2023-09-01

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 -73.90314

PM7_Total_Energy_ev -4238.80594

PM7_Electronic_Energy_ev -29483.24699

PM7_Dipole_Debye 8.12004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.713

PM7_LUMO_Energy_ev 0.939

PM7_COSMO_Area_square_ang 398.09

PM7_COSMO_Volue_cubic_ang 490.25

PM7_Electron_Affinity_ev -0.939

PM7_Ionization_Energy_ev 4.713

PM7_Energy_Gap_ev 5.652

PM7_Global_Hardness_ev 2.826

PM7_Global_Softness_ev 0.35385704175513094

PM7_Chemical_Potential_ev -1.887

PM7_Electronigativity_ev 1.887

PM7_Back_Donation_Energy_ev -0.7065

PM7_Electrophilicity_ev 0.6300015923566878

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:1,2,14,3,4,5,6,11,12,9,10,15,7,8,13,23,24,21,22,16,18,17,19,20/E:(1,2)(4,5)(8,9)(10,11)(16,17)(18,19)(22,23)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCN+OO-O-OIIIIHHHHHHHHHH/rB:;;;d1s2;d3s4;;;s1d8;d2s8;s3d7;d4s7;;s5;s13s14;s15;d13;s7;s13;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;-2.6006,1.227,0;5.8439,-.3933,0;-4.0994,.3588,0;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 DB00451_p7;DB00509_p7;DB01583_m1_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00451_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00451_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00451_p7.sdf

Formula	C₁₅H₁₀I₄NO₄
MW	775.87
InChIKey	XUIIKFGFIJCVMT-XFNUBGKYNA-M
Entry_Date	2023-09-01
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	-73.90314
PM7_Total_Energy_ev	-4238.80594
PM7_Electronic_Energy_ev	-29483.24699
PM7_Dipole_Debye	8.12004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.713
PM7_LUMO_Energy_ev	0.939
PM7_COSMO_Area_square_ang	398.09
PM7_COSMO_Volue_cubic_ang	490.25
PM7_Electron_Affinity_ev	-0.939
PM7_Ionization_Energy_ev	4.713
PM7_Energy_Gap_ev	5.652
PM7_Global_Hardness_ev	2.826
PM7_Global_Softness_ev	0.35385704175513094
PM7_Chemical_Potential_ev	-1.887
PM7_Electronigativity_ev	1.887
PM7_Back_Donation_Energy_ev	-0.7065
PM7_Electrophilicity_ev	0.6300015923566878
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:1,2,14,3,4,5,6,11,12,9,10,15,7,8,13,23,24,21,22,16,18,17,19,20/E:(1,2)(4,5)(8,9)(10,11)(16,17)(18,19)(22,23)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCN+OO-O-OIIIIHHHHHHHHHH/rB:;;;d1s2;d3s4;;;s1d8;d2s8;s3d7;d4s7;;s5;s13s14;s15;d13;s7;s13;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;-2.6006,1.227,0;5.8439,-.3933,0;-4.0994,.3588,0;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	DB00451_p7;DB00509_p7;DB01583_m1_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00451_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00451_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00451_p7.sdf