CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105149_s0_p7 (5350)

Formula C₁₈H₂₂ClINO₂

MW 446.73

InChIKey FKTFVZQHVASJNO-VTCDNJAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

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 4.48

logP 4.5503

PSA 30.74

MR 106.615

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.05564

PM7_Total_Energy_ev -3768.11667

PM7_Electronic_Energy_ev -30662.83029

PM7_Dipole_Debye 15.48576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.264

PM7_LUMO_Energy_ev -3.387

PM7_COSMO_Area_square_ang 350.48

PM7_COSMO_Volue_cubic_ang 434.81

PM7_Electron_Affinity_ev 3.387

PM7_Ionization_Energy_ev 11.264

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -7.3255

PM7_Electronigativity_ev 7.3255

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 6.812612701536118

OPENEYE_Name [(~{Z})-3-iodoallyl] (1~{R},2~{S},3~{R},5~{S},8~{S})-3-(4-chlorophenyl)-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate

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

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

InChI 1/C18H21ClINO2/c1-21-14-7-8-16(21)17(18(22)23-10-2-9-20)15(11-14)12-3-5-13(19)6-4-12/h2-6,9,14-17H,7-8,10-11H2,1H3/p+1/fC18H22ClINO2/h21H/q+1

InChI_3D 1S/C18H21ClINO2/c1-21-14-7-8-16(21)17(18(22)23-10-2-9-20)15(11-14)12-3-5-13(19)6-4-12/h2-6,9,14-17H,7-8,10-11H2,1H3/p+1/b9-2-/t14-,15-,16+,17-/m0/s1

AuxInfo 1/1/N:17,7,1,2,3,4,10,11,8,18,12,5,6,15,13,16,14,9,22,23,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOClIHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;;s10;;s5s12;s9s13;s10s12;s11s14;;s7;s15s16s17;d9;s9s18;s6;s8;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;/rC:1.6152,.6213,0;1.3425,-1.0921,0;2.6079,.4634,0;2.3352,-1.2501,0;.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;-2.8595,4.2911,0;-2.1987,-2.0807,0;-1.9728,3.8288,0;-.3277,-1.374,0;-2.0369,-1.0939,0;3.9606,-.6303,0;-1.7484,-4.6879,0;1.4357,1.088,0;1.027,-1.48,0;2.9217,.8526,0;2.5127,-1.7175,0;-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;-3.0907,3.8478,0;-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 CHEMBL105149_s0_p7;CHEMBL322302_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105149_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105149_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105149_s0_p7.sdf

Formula	C₁₈H₂₂ClINO₂
MW	446.73
InChIKey	FKTFVZQHVASJNO-VTCDNJAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
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	4.48
logP	4.5503
PSA	30.74
MR	106.615
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.05564
PM7_Total_Energy_ev	-3768.11667
PM7_Electronic_Energy_ev	-30662.83029
PM7_Dipole_Debye	15.48576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.264
PM7_LUMO_Energy_ev	-3.387
PM7_COSMO_Area_square_ang	350.48
PM7_COSMO_Volue_cubic_ang	434.81
PM7_Electron_Affinity_ev	3.387
PM7_Ionization_Energy_ev	11.264
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-7.3255
PM7_Electronigativity_ev	7.3255
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	6.812612701536118
OPENEYE_Name	[(~{Z})-3-iodoallyl] (1~{R},2~{S},3~{R},5~{S},8~{S})-3-(4-chlorophenyl)-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1cc(ccc1C2CC3CCC(C2C(=O)OCC=CI)[NH+]3C)Cl
Canonical_SMILES	I/C=CCOC(=O)[C@@H]1[C@H]2CC[C@H]([N@@H+]2C)C[C@H]1c1ccc(cc1)Cl
InChI	1/C18H21ClINO2/c1-21-14-7-8-16(21)17(18(22)23-10-2-9-20)15(11-14)12-3-5-13(19)6-4-12/h2-6,9,14-17H,7-8,10-11H2,1H3/p+1/fC18H22ClINO2/h21H/q+1
InChI_3D	1S/C18H21ClINO2/c1-21-14-7-8-16(21)17(18(22)23-10-2-9-20)15(11-14)12-3-5-13(19)6-4-12/h2-6,9,14-17H,7-8,10-11H2,1H3/p+1/b9-2-/t14-,15-,16+,17-/m0/s1
AuxInfo	1/1/N:17,7,1,2,3,4,10,11,8,18,12,5,6,15,13,16,14,9,22,23,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOClIHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;;s10;;s5s12;s9s13;s10s12;s11s14;;s7;s15s16s17;d9;s9s18;s6;s8;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;/rC:1.6152,.6213,0;1.3425,-1.0921,0;2.6079,.4634,0;2.3352,-1.2501,0;.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;-2.8595,4.2911,0;-2.1987,-2.0807,0;-1.9728,3.8288,0;-.3277,-1.374,0;-2.0369,-1.0939,0;3.9606,-.6303,0;-1.7484,-4.6879,0;1.4357,1.088,0;1.027,-1.48,0;2.9217,.8526,0;2.5127,-1.7175,0;-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;-3.0907,3.8478,0;-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	CHEMBL105149_s0_p7;CHEMBL322302_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105149_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105149_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105149_s0_p7.sdf