CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188870_p0 (103151)

Formula C₂₈H₃₀INO

MW 523.46

InChIKey JJKOTMDDZAJTGQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 7.97

logP 7.0728

PSA 12.47

MR 143.854

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.41001

PM7_Total_Energy_ev -4547.84113

PM7_Electronic_Energy_ev -41077.63005

PM7_Dipole_Debye 4.50214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 475.8

PM7_COSMO_Volue_cubic_ang 568.86

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -4.454

PM7_Electronigativity_ev 4.454

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 2.3504876777251185

OPENEYE_Name 1-[2-[4-[(~{E})-1-(4-iodophenyl)-2-phenyl-but-1-enyl]phenoxy]ethyl]pyrrolidine

SMILES c1ccc(cc1)C(=C(c2ccc(cc2)OCCN3CCCC3)c4ccc(cc4)I)CC

Canonical_SMILES CC/C(=C(c1ccc(cc1)I)/c1ccc(cc1)OCCN1CCCC1)/c1ccccc1

InChI 1/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3

InChI_3D 1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27-

AuxInfo 1/0/N:25,26,1,2,3,21,22,4,5,8,9,6,7,12,13,10,11,23,24,27,28,16,15,14,18,17,20,19,31,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;s6d7;s8d9;d4s5;s10d11;s12d13;s14s15;s16w19;;s21;s21;s22;;s20s25;;s27;s23s24s27;s17s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;/rC:8.0868,7.9396,0;8.0912,6.9396,0;7.2214,8.4408,0;7.2214,6.4357,0;6.3516,7.9369,0;3.1054,5.0518,0;2.2356,6.553,0;3.7443,9.1753,0;5.4793,9.1779,0;2.2357,4.5478,0;1.3659,6.0491,0;3.7427,10.1805,0;5.4777,10.1831,0;3.101,6.0518,0;4.6125,8.6791,0;6.3472,6.9317,0;1.3615,5.0439,0;4.6095,10.6895,0;4.6152,6.9291,0;5.482,6.4304,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.485,4.4304,0;5.4835,5.4304,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;.4962,4.5426,0;4.6079,11.6895,0;8.5194,8.1903,0;8.525,6.6909,0;7.2214,8.9408,0;7.2237,5.9357,0;5.919,8.1875,0;3.5392,4.8031,0;2.2356,7.053,0;3.312,8.924,0;5.9123,8.928,0;2.2379,4.0478,0;.9332,6.2997,0;3.3086,10.4285,0;5.9111,10.4325,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;5.985,4.4312,0;4.985,4.4297,0;5.4858,3.9304,0;5.9835,5.4312,0;4.9835,5.4297,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;

Duplicates ChEBI188870_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188870_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188870_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188870_p0.sdf

Formula	C₂₈H₃₀INO
MW	523.46
InChIKey	JJKOTMDDZAJTGQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	7.97
logP	7.0728
PSA	12.47
MR	143.854
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.41001
PM7_Total_Energy_ev	-4547.84113
PM7_Electronic_Energy_ev	-41077.63005
PM7_Dipole_Debye	4.50214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	475.8
PM7_COSMO_Volue_cubic_ang	568.86
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-4.454
PM7_Electronigativity_ev	4.454
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	2.3504876777251185
OPENEYE_Name	1-[2-[4-[(~{E})-1-(4-iodophenyl)-2-phenyl-but-1-enyl]phenoxy]ethyl]pyrrolidine
SMILES	c1ccc(cc1)C(=C(c2ccc(cc2)OCCN3CCCC3)c4ccc(cc4)I)CC
Canonical_SMILES	CC/C(=C(c1ccc(cc1)I)/c1ccc(cc1)OCCN1CCCC1)/c1ccccc1
InChI	1/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3
InChI_3D	1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27-
AuxInfo	1/0/N:25,26,1,2,3,21,22,4,5,8,9,6,7,12,13,10,11,23,24,27,28,16,15,14,18,17,20,19,31,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;s6d7;s8d9;d4s5;s10d11;s12d13;s14s15;s16w19;;s21;s21;s22;;s20s25;;s27;s23s24s27;s17s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;/rC:8.0868,7.9396,0;8.0912,6.9396,0;7.2214,8.4408,0;7.2214,6.4357,0;6.3516,7.9369,0;3.1054,5.0518,0;2.2356,6.553,0;3.7443,9.1753,0;5.4793,9.1779,0;2.2357,4.5478,0;1.3659,6.0491,0;3.7427,10.1805,0;5.4777,10.1831,0;3.101,6.0518,0;4.6125,8.6791,0;6.3472,6.9317,0;1.3615,5.0439,0;4.6095,10.6895,0;4.6152,6.9291,0;5.482,6.4304,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.485,4.4304,0;5.4835,5.4304,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;.4962,4.5426,0;4.6079,11.6895,0;8.5194,8.1903,0;8.525,6.6909,0;7.2214,8.9408,0;7.2237,5.9357,0;5.919,8.1875,0;3.5392,4.8031,0;2.2356,7.053,0;3.312,8.924,0;5.9123,8.928,0;2.2379,4.0478,0;.9332,6.2997,0;3.3086,10.4285,0;5.9111,10.4325,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;5.985,4.4312,0;4.985,4.4297,0;5.4858,3.9304,0;5.9835,5.4312,0;4.9835,5.4297,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;
Duplicates	ChEBI188870_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188870_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188870_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188870_p0.sdf