CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180607 (96407)

Formula C₃₀H₃₅IN₂O₄

MW 614.52

InChIKey ZVOKSLMZXDIXPR-MJHPXVFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.12

logP 7.0996

PSA 76.66

MR 159.22

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.46598

PM7_Total_Energy_ev -5934.64306

PM7_Electronic_Energy_ev -58929.80142

PM7_Dipole_Debye 0.56294

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 524.77

PM7_COSMO_Volue_cubic_ang 665.94

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 2.726888723565911

OPENEYE_Name (2~{R})-2-[2-iodo-3-[(1~{R})-1-methyl-2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenoxy]-~{N}-(2,4,6-trimethylphenyl)propanamide

SMILES c1cc(c(c(c1)OC(C(=O)Nc2c(cc(cc2C)C)C)C)I)OC(C(=O)Nc3c(cc(cc3C)C)C)C

Canonical_SMILES C[C@H](C(=O)Nc1c(C)cc(cc1C)C)Oc1cccc(c1I)O[C@@H](C(=O)Nc1c(C)cc(cc1C)C)C

InChI 1/C30H35IN2O4/c1-16-12-18(3)27(19(4)13-16)32-29(34)22(7)36-24-10-9-11-25(26(24)31)37-23(8)30(35)33-28-20(5)14-17(2)15-21(28)6/h9-15,22-23H,1-8H3,(H,32,34)(H,33,35)/f/h32-33H

InChI_3D 1S/C30H35IN2O4/c1-16-12-18(3)27(19(4)13-16)32-29(34)22(7)36-24-10-9-11-25(26(24)31)37-23(8)30(35)33-28-20(5)14-17(2)15-21(28)6/h9-15,22-23H,1-8H3,(H,32,34)(H,33,35)/t22-,23-/m1/s1

AuxInfo 1/1/N:21,22,23,24,25,26,27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,29,30,16,17,18,14,15,19,20,37,31,32,33,34,35,36/E:(1,2)(3,4,5,6)(7,8)(10,11)(12,13,14,15)(16,17)(18,19,20,21)(22,23)(24,25)(27,28)(29,30)(32,33)(34,35)(36,37)/gE:(1,2)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4s5;d6s7;s4;d5;s6;d7;d10s11;d12s13;s2;d3;d16s17;;;s8;s9;s10;s11;s12;s13;;;s19s27;s20s28;s14s19;s15s20;d19;d20;s16s29;s17s30;s18;s1;s2;s3;s4;s5;s6;s7;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.6425,5.9892,0;-7.1425,5.1172,0;5.6425,5.9892,0;7.1425,5.1172,0;-6.6425,5.9833,0;6.6425,5.9833,0;-5.1373,5.1201,0;-6.6373,4.2482,0;5.1373,5.1201,0;6.6373,4.2482,0;-5.6322,4.2452,0;5.6322,4.2452,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.7527,2.7352,0;3.7527,2.7352,0;-7.1451,6.8479,0;7.1451,6.8479,0;-4.1374,5.126,0;-7.1373,3.3822,0;4.1374,5.126,0;7.1373,3.3822,0;-2.7476,1.0061,0;2.7476,1.0061,0;-3.2502,1.8707,0;3.2502,1.8707,0;-4.7527,2.7323,0;4.7527,2.7323,0;-3.2553,3.6027,0;3.2553,3.6027,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.3944,6.4233,0;-7.6425,5.1165,0;5.3944,6.4233,0;7.6425,5.1165,0;-7.5773,6.5966,0;-6.7128,7.0991,0;-7.3963,7.2801,0;7.5773,6.5966,0;6.7128,7.0991,0;7.3963,7.2801,0;-4.1403,5.626,0;-4.1344,4.626,0;-3.6374,5.129,0;-6.7043,3.1322,0;-7.5703,3.6322,0;-7.3873,2.9492,0;4.1403,5.626,0;4.1344,4.626,0;3.6374,5.129,0;6.7043,3.1322,0;7.5703,3.6322,0;7.3873,2.9492,0;-2.3153,1.2574,0;-3.1799,.7548,0;-2.4963,.5739,0;2.3153,1.2574,0;3.1799,.7548,0;2.4963,.5739,0;-3.6824,1.6194,0;3.6824,1.6194,0;-5.0014,2.2985,0;5.0014,2.2985,0;

Duplicates ChEBI180607

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180607.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180607.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180607.sdf

Formula	C₃₀H₃₅IN₂O₄
MW	614.52
InChIKey	ZVOKSLMZXDIXPR-MJHPXVFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.12
logP	7.0996
PSA	76.66
MR	159.22
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.46598
PM7_Total_Energy_ev	-5934.64306
PM7_Electronic_Energy_ev	-58929.80142
PM7_Dipole_Debye	0.56294
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	524.77
PM7_COSMO_Volue_cubic_ang	665.94
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	2.726888723565911
OPENEYE_Name	(2~{R})-2-[2-iodo-3-[(1~{R})-1-methyl-2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenoxy]-~{N}-(2,4,6-trimethylphenyl)propanamide
SMILES	c1cc(c(c(c1)OC(C(=O)Nc2c(cc(cc2C)C)C)C)I)OC(C(=O)Nc3c(cc(cc3C)C)C)C
Canonical_SMILES	C[C@H](C(=O)Nc1c(C)cc(cc1C)C)Oc1cccc(c1I)O[C@@H](C(=O)Nc1c(C)cc(cc1C)C)C
InChI	1/C30H35IN2O4/c1-16-12-18(3)27(19(4)13-16)32-29(34)22(7)36-24-10-9-11-25(26(24)31)37-23(8)30(35)33-28-20(5)14-17(2)15-21(28)6/h9-15,22-23H,1-8H3,(H,32,34)(H,33,35)/f/h32-33H
InChI_3D	1S/C30H35IN2O4/c1-16-12-18(3)27(19(4)13-16)32-29(34)22(7)36-24-10-9-11-25(26(24)31)37-23(8)30(35)33-28-20(5)14-17(2)15-21(28)6/h9-15,22-23H,1-8H3,(H,32,34)(H,33,35)/t22-,23-/m1/s1
AuxInfo	1/1/N:21,22,23,24,25,26,27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,29,30,16,17,18,14,15,19,20,37,31,32,33,34,35,36/E:(1,2)(3,4,5,6)(7,8)(10,11)(12,13,14,15)(16,17)(18,19,20,21)(22,23)(24,25)(27,28)(29,30)(32,33)(34,35)(36,37)/gE:(1,2)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4s5;d6s7;s4;d5;s6;d7;d10s11;d12s13;s2;d3;d16s17;;;s8;s9;s10;s11;s12;s13;;;s19s27;s20s28;s14s19;s15s20;d19;d20;s16s29;s17s30;s18;s1;s2;s3;s4;s5;s6;s7;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.6425,5.9892,0;-7.1425,5.1172,0;5.6425,5.9892,0;7.1425,5.1172,0;-6.6425,5.9833,0;6.6425,5.9833,0;-5.1373,5.1201,0;-6.6373,4.2482,0;5.1373,5.1201,0;6.6373,4.2482,0;-5.6322,4.2452,0;5.6322,4.2452,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.7527,2.7352,0;3.7527,2.7352,0;-7.1451,6.8479,0;7.1451,6.8479,0;-4.1374,5.126,0;-7.1373,3.3822,0;4.1374,5.126,0;7.1373,3.3822,0;-2.7476,1.0061,0;2.7476,1.0061,0;-3.2502,1.8707,0;3.2502,1.8707,0;-4.7527,2.7323,0;4.7527,2.7323,0;-3.2553,3.6027,0;3.2553,3.6027,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.3944,6.4233,0;-7.6425,5.1165,0;5.3944,6.4233,0;7.6425,5.1165,0;-7.5773,6.5966,0;-6.7128,7.0991,0;-7.3963,7.2801,0;7.5773,6.5966,0;6.7128,7.0991,0;7.3963,7.2801,0;-4.1403,5.626,0;-4.1344,4.626,0;-3.6374,5.129,0;-6.7043,3.1322,0;-7.5703,3.6322,0;-7.3873,2.9492,0;4.1403,5.626,0;4.1344,4.626,0;3.6374,5.129,0;6.7043,3.1322,0;7.5703,3.6322,0;7.3873,2.9492,0;-2.3153,1.2574,0;-3.1799,.7548,0;-2.4963,.5739,0;2.3153,1.2574,0;3.1799,.7548,0;2.4963,.5739,0;-3.6824,1.6194,0;3.6824,1.6194,0;-5.0014,2.2985,0;5.0014,2.2985,0;
Duplicates	ChEBI180607
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180607.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180607.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180607.sdf