CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188870_p7 (103152)

Formula C₂₈H₃₁INO

MW 524.46

InChIKey JJKOTMDDZAJTGQ-OVLFFMARNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 7.97

logP 7.287

PSA 13.67

MR 144.817

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.08462

PM7_Total_Energy_ev -4554.97741

PM7_Electronic_Energy_ev -41486.51714

PM7_Dipole_Debye 37.28079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.985

PM7_LUMO_Energy_ev -4.006

PM7_COSMO_Area_square_ang 473.51

PM7_COSMO_Volue_cubic_ang 574.54

PM7_Electron_Affinity_ev 4.006

PM7_Ionization_Energy_ev 9.985

PM7_Energy_Gap_ev 5.979

PM7_Global_Hardness_ev 2.9895

PM7_Global_Softness_ev 0.3345040976751965

PM7_Chemical_Potential_ev -6.9955

PM7_Electronigativity_ev 6.9955

PM7_Back_Donation_Energy_ev -0.747375

PM7_Electrophilicity_ev 8.184816900819534

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

SMILES c1ccc(cc1)C(=C(c2ccc(cc2)OCC[NH+]3CCCC3)c4ccc(cc4)I)CC

Canonical_SMILES CC/C(=C(c1ccc(cc1)I)/c1ccc(cc1)OCC[NH+]1CCCC1)/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/p+1/fC28H31INO/h30H/q+1

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/p+1/b28-27-

AuxInfo 1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:1.1183,11.2158,0;1.7912,10.4761,0;.14,11.0086,0;1.4826,9.5194,0;-.1686,10.052,0;-.4175,6.4493,0;-2.0688,6.9818,0;-2.9344,9.2258,0;-1.6475,10.3896,0;-.7261,5.4926,0;-2.3773,6.0251,0;-3.6086,9.9714,0;-2.3218,11.1351,0;-1.0904,7.189,0;-1.9573,9.4387,0;.5012,9.3025,0;-1.7075,5.2757,0;-3.3057,10.9298,0;-.7835,8.1407,0;.1942,8.3508,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5357,6.8674,0;.865,7.6091,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0145,4.3239,0;-3.9765,11.6715,0;1.2718,11.6917,0;2.2799,10.5818,0;-.1949,11.38,0;1.8191,9.1495,0;-.6578,9.9484,0;.0712,6.555,0;-2.4036,7.3532,0;-3.0872,8.7497,0;-1.1585,10.4939,0;-.3896,5.1227,0;-2.8665,5.9216,0;-4.0971,9.8649,0;-2.1669,11.6105,0;.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;1.9066,7.2028,0;1.1649,6.532,0;1.8711,6.4965,0;1.2358,7.9445,0;.4941,7.2737,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;

Duplicates ChEBI188870_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188870_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188870_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188870_p7.sdf

Formula	C₂₈H₃₁INO
MW	524.46
InChIKey	JJKOTMDDZAJTGQ-OVLFFMARNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	7.97
logP	7.287
PSA	13.67
MR	144.817
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.08462
PM7_Total_Energy_ev	-4554.97741
PM7_Electronic_Energy_ev	-41486.51714
PM7_Dipole_Debye	37.28079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.985
PM7_LUMO_Energy_ev	-4.006
PM7_COSMO_Area_square_ang	473.51
PM7_COSMO_Volue_cubic_ang	574.54
PM7_Electron_Affinity_ev	4.006
PM7_Ionization_Energy_ev	9.985
PM7_Energy_Gap_ev	5.979
PM7_Global_Hardness_ev	2.9895
PM7_Global_Softness_ev	0.3345040976751965
PM7_Chemical_Potential_ev	-6.9955
PM7_Electronigativity_ev	6.9955
PM7_Back_Donation_Energy_ev	-0.747375
PM7_Electrophilicity_ev	8.184816900819534
OPENEYE_Name	1-[2-[4-[(~{E})-1-(4-iodophenyl)-2-phenyl-but-1-enyl]phenoxy]ethyl]pyrrolidin-1-ium
SMILES	c1ccc(cc1)C(=C(c2ccc(cc2)OCC[NH+]3CCCC3)c4ccc(cc4)I)CC
Canonical_SMILES	CC/C(=C(c1ccc(cc1)I)/c1ccc(cc1)OCC[NH+]1CCCC1)/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/p+1/fC28H31INO/h30H/q+1
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/p+1/b28-27-
AuxInfo	1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:1.1183,11.2158,0;1.7912,10.4761,0;.14,11.0086,0;1.4826,9.5194,0;-.1686,10.052,0;-.4175,6.4493,0;-2.0688,6.9818,0;-2.9344,9.2258,0;-1.6475,10.3896,0;-.7261,5.4926,0;-2.3773,6.0251,0;-3.6086,9.9714,0;-2.3218,11.1351,0;-1.0904,7.189,0;-1.9573,9.4387,0;.5012,9.3025,0;-1.7075,5.2757,0;-3.3057,10.9298,0;-.7835,8.1407,0;.1942,8.3508,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5357,6.8674,0;.865,7.6091,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0145,4.3239,0;-3.9765,11.6715,0;1.2718,11.6917,0;2.2799,10.5818,0;-.1949,11.38,0;1.8191,9.1495,0;-.6578,9.9484,0;.0712,6.555,0;-2.4036,7.3532,0;-3.0872,8.7497,0;-1.1585,10.4939,0;-.3896,5.1227,0;-2.8665,5.9216,0;-4.0971,9.8649,0;-2.1669,11.6105,0;.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;1.9066,7.2028,0;1.1649,6.532,0;1.8711,6.4965,0;1.2358,7.9445,0;.4941,7.2737,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;
Duplicates	ChEBI188870_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188870_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188870_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188870_p7.sdf