CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104706_s0_p7 (4898)

Formula C₁₉H₂₅INO₂

MW 426.32

InChIKey JYVUVBBGJVSAKX-MIGUWPEFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.2053

PSA 30.74

MR 106.571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.68582

PM7_Total_Energy_ev -3664.86986

PM7_Electronic_Energy_ev -30122.60533

PM7_Dipole_Debye 18.11894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.822

PM7_LUMO_Energy_ev -3.266

PM7_COSMO_Area_square_ang 368.17

PM7_COSMO_Volue_cubic_ang 429.91

PM7_Electron_Affinity_ev 3.266

PM7_Ionization_Energy_ev 10.822

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -7.044

PM7_Electronigativity_ev 7.044

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 6.566693488618316

OPENEYE_Name [(~{E})-3-iodoallyl] (1~{R},2~{S},3~{R},5~{S},8~{S})-8-methyl-3-(p-tolyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate

SMILES c1cc(ccc1C2CC3CCC(C2C(=O)OCC=CI)[NH+]3C)C

Canonical_SMILES I/C=C/COC(=O)[C@@H]1[C@H]2CC[C@H]([N@@H+]2C)C[C@H]1c1ccc(cc1)C

InChI 1/C19H24INO2/c1-13-4-6-14(7-5-13)16-12-15-8-9-17(21(15)2)18(16)19(22)23-11-3-10-20/h3-7,10,15-18H,8-9,11-12H2,1-2H3/p+1/fC19H25INO2/h21H/q+1

InChI_3D 1S/C19H24INO2/c1-13-4-6-14(7-5-13)16-12-15-8-9-17(21(15)2)18(16)19(22)23-11-3-10-20/h3-7,10,15-18H,8-9,11-12H2,1-2H3/p+1/b10-3+/t15-,16-,17+,18-/m0/s1

AuxInfo 1/1/N:17,18,7,3,4,1,2,10,11,8,19,12,6,5,15,13,16,14,9,23,20,21,22/E:(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOIHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;;s10;;s5s12;s9s13;s10s12;s11s14;s6;;s7;s15s16s18;d9;s9s19;s8;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:1.3425,-1.0921,0;1.6152,.6213,0;2.3352,-1.2501,0;2.6079,.4634,0;.9876,-.1572,0;2.973,-.4732,0;-2.3604,-3.0676,0;-1.5866,-3.7011,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;3.9606,-.6303,0;-2.8595,4.2911,0;-2.1987,-2.0807,0;-1.9728,3.8288,0;-.3277,-1.374,0;-2.0369,-1.0939,0;-1.7484,-4.6879,0;1.027,-1.48,0;1.4357,1.088,0;2.5127,-1.7175,0;2.9217,.8526,0;-2.8281,-3.2443,0;-1.1189,-3.5244,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;3.882,-1.1241,0;4.0391,-.1366,0;4.4543,-.7089,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.7052,-2.1616,0;-2.6921,-1.9999,0;-1.5826,4.1415,0;

Duplicates CHEMBL104706_s0_p7;CHEMBL105197_s0_p7;CHEMBL1947096_p7;CHEMBL1947097_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104706_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104706_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104706_s0_p7.sdf

Formula	C₁₉H₂₅INO₂
MW	426.32
InChIKey	JYVUVBBGJVSAKX-MIGUWPEFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.2053
PSA	30.74
MR	106.571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.68582
PM7_Total_Energy_ev	-3664.86986
PM7_Electronic_Energy_ev	-30122.60533
PM7_Dipole_Debye	18.11894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.822
PM7_LUMO_Energy_ev	-3.266
PM7_COSMO_Area_square_ang	368.17
PM7_COSMO_Volue_cubic_ang	429.91
PM7_Electron_Affinity_ev	3.266
PM7_Ionization_Energy_ev	10.822
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-7.044
PM7_Electronigativity_ev	7.044
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	6.566693488618316
OPENEYE_Name	[(~{E})-3-iodoallyl] (1~{R},2~{S},3~{R},5~{S},8~{S})-8-methyl-3-(p-tolyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1cc(ccc1C2CC3CCC(C2C(=O)OCC=CI)[NH+]3C)C
Canonical_SMILES	I/C=C/COC(=O)[C@@H]1[C@H]2CC[C@H]([N@@H+]2C)C[C@H]1c1ccc(cc1)C
InChI	1/C19H24INO2/c1-13-4-6-14(7-5-13)16-12-15-8-9-17(21(15)2)18(16)19(22)23-11-3-10-20/h3-7,10,15-18H,8-9,11-12H2,1-2H3/p+1/fC19H25INO2/h21H/q+1
InChI_3D	1S/C19H24INO2/c1-13-4-6-14(7-5-13)16-12-15-8-9-17(21(15)2)18(16)19(22)23-11-3-10-20/h3-7,10,15-18H,8-9,11-12H2,1-2H3/p+1/b10-3+/t15-,16-,17+,18-/m0/s1
AuxInfo	1/1/N:17,18,7,3,4,1,2,10,11,8,19,12,6,5,15,13,16,14,9,23,20,21,22/E:(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOIHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;;s10;;s5s12;s9s13;s10s12;s11s14;s6;;s7;s15s16s18;d9;s9s19;s8;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:1.3425,-1.0921,0;1.6152,.6213,0;2.3352,-1.2501,0;2.6079,.4634,0;.9876,-.1572,0;2.973,-.4732,0;-2.3604,-3.0676,0;-1.5866,-3.7011,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;3.9606,-.6303,0;-2.8595,4.2911,0;-2.1987,-2.0807,0;-1.9728,3.8288,0;-.3277,-1.374,0;-2.0369,-1.0939,0;-1.7484,-4.6879,0;1.027,-1.48,0;1.4357,1.088,0;2.5127,-1.7175,0;2.9217,.8526,0;-2.8281,-3.2443,0;-1.1189,-3.5244,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;3.882,-1.1241,0;4.0391,-.1366,0;4.4543,-.7089,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.7052,-2.1616,0;-2.6921,-1.9999,0;-1.5826,4.1415,0;
Duplicates	CHEMBL104706_s0_p7;CHEMBL105197_s0_p7;CHEMBL1947096_p7;CHEMBL1947097_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104706_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104706_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104706_s0_p7.sdf