CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186213_t1 (2528044)

Formula C₁₇H₁₅IN₂O₄

MW 438.22

InChIKey YLWBAIINNOCRMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.58998

PSA 98.64

MR 94.1918

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.94788

PM7_Total_Energy_ev -4064.93117

PM7_Electronic_Energy_ev -30312.00114

PM7_Dipole_Debye 2.32599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -1.753

PM7_COSMO_Area_square_ang 344.04

PM7_COSMO_Volue_cubic_ang 399.82

PM7_Electron_Affinity_ev 1.753

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 7.021

PM7_Global_Hardness_ev 3.5105

PM7_Global_Softness_ev 0.2848597065945022

PM7_Chemical_Potential_ev -5.2635

PM7_Electronigativity_ev 5.2635

PM7_Back_Donation_Energy_ev -0.877625

PM7_Electrophilicity_ev 3.9459382210511325

OPENEYE_Name 2-iodo-4-[(4~{S},5~{R},7~{S})-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile

SMILES C(#N)c1ccc(cc1I)n2c(c3c(c2O)C4(C(CC3(O4)C)O)C)O

Canonical_SMILES N#Cc1ccc(cc1I)n1c(O)c2c(c1O)[C@@]1(O[C@@]2(C)C[C@H]1O)C

InChI 1/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11,21-23H,6H2,1-2H3

InChI_3D 1S/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11,21-23H,6H2,1-2H3/t11-,16+,17-/m1/s1

AuxInfo 1/0/N:16,17,2,3,4,10,1,5,6,7,13,11,12,8,9,14,15,24,18,19,23,20,21,22/rA:39cCCCCCCCCCCCCCCCCCNNOOOOIHHHHHHHHHHHHHHH/rB:;d2;;s1s2;s3d4;s4d5;;;;d8;d9s11;s10;s10s11;s12s13;s14;s15;t1;s6s8s9;s8;s9;s14s15;s13;s7;s2;s3;s4;s10;s10;s13;s16;s16;s16;s17;s17;s17;s20;s21;s23;/rC:4.0051,-.0161,0;2.5057,.8569,0;1.5057,.8577,0;1.4994,-.8775,0;3.0051,-.0154,0;1,-.0051,0;2.5045,-.887,0;-.5982,-.8144,0;-.5899,.8205,0;-3.2852,-.4992,0;-1.5469,-.4983,0;-1.5474,.5076,0;-3.2856,.5069,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-2.4293,-2.0122,0;-2.4129,2.0074,0;5.0051,-.0168,0;;-.2952,-1.7674,0;-.2793,1.771,0;-2.9659,-.0171,0;-5.0092,.2039,0;3.0013,-1.7549,0;2.7566,1.2894,0;1.2572,1.2916,0;1.2466,-1.3088,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.4559,.977,0;-1.9293,-2.0143,0;-2.9293,-2.0101,0;-2.4314,-2.5122,0;-2.9129,2.0079,0;-1.9129,2.0069,0;-2.4124,2.5074,0;.1932,-1.8744,0;-.6133,2.1432,0;-5.3304,.5871,0;

Duplicates CHEMBL5186213_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186213_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186213_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186213_t1.sdf

Formula	C₁₇H₁₅IN₂O₄
MW	438.22
InChIKey	YLWBAIINNOCRMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.58998
PSA	98.64
MR	94.1918
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.94788
PM7_Total_Energy_ev	-4064.93117
PM7_Electronic_Energy_ev	-30312.00114
PM7_Dipole_Debye	2.32599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-1.753
PM7_COSMO_Area_square_ang	344.04
PM7_COSMO_Volue_cubic_ang	399.82
PM7_Electron_Affinity_ev	1.753
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	7.021
PM7_Global_Hardness_ev	3.5105
PM7_Global_Softness_ev	0.2848597065945022
PM7_Chemical_Potential_ev	-5.2635
PM7_Electronigativity_ev	5.2635
PM7_Back_Donation_Energy_ev	-0.877625
PM7_Electrophilicity_ev	3.9459382210511325
OPENEYE_Name	2-iodo-4-[(4~{S},5~{R},7~{S})-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1I)n2c(c3c(c2O)C4(C(CC3(O4)C)O)C)O
Canonical_SMILES	N#Cc1ccc(cc1I)n1c(O)c2c(c1O)[C@@]1(O[C@@]2(C)C[C@H]1O)C
InChI	1/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11,21-23H,6H2,1-2H3
InChI_3D	1S/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11,21-23H,6H2,1-2H3/t11-,16+,17-/m1/s1
AuxInfo	1/0/N:16,17,2,3,4,10,1,5,6,7,13,11,12,8,9,14,15,24,18,19,23,20,21,22/rA:39cCCCCCCCCCCCCCCCCCNNOOOOIHHHHHHHHHHHHHHH/rB:;d2;;s1s2;s3d4;s4d5;;;;d8;d9s11;s10;s10s11;s12s13;s14;s15;t1;s6s8s9;s8;s9;s14s15;s13;s7;s2;s3;s4;s10;s10;s13;s16;s16;s16;s17;s17;s17;s20;s21;s23;/rC:4.0051,-.0161,0;2.5057,.8569,0;1.5057,.8577,0;1.4994,-.8775,0;3.0051,-.0154,0;1,-.0051,0;2.5045,-.887,0;-.5982,-.8144,0;-.5899,.8205,0;-3.2852,-.4992,0;-1.5469,-.4983,0;-1.5474,.5076,0;-3.2856,.5069,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-2.4293,-2.0122,0;-2.4129,2.0074,0;5.0051,-.0168,0;;-.2952,-1.7674,0;-.2793,1.771,0;-2.9659,-.0171,0;-5.0092,.2039,0;3.0013,-1.7549,0;2.7566,1.2894,0;1.2572,1.2916,0;1.2466,-1.3088,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.4559,.977,0;-1.9293,-2.0143,0;-2.9293,-2.0101,0;-2.4314,-2.5122,0;-2.9129,2.0079,0;-1.9129,2.0069,0;-2.4124,2.5074,0;.1932,-1.8744,0;-.6133,2.1432,0;-5.3304,.5871,0;
Duplicates	CHEMBL5186213_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186213_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186213_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186213_t1.sdf