CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190520_p7 (2532754)

Formula C₂₂H₂₄IN₂O

MW 459.35

InChIKey NWFHZMSCKGNWCE-MXVICQQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

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 1

XLogP3 0

XLogP 5.94

logP 3.6766

PSA 26.44

MR 119.105

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.39624

PM7_Total_Energy_ev -3909.13467

PM7_Electronic_Energy_ev -30523.33978

PM7_Dipole_Debye 41.7941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.082

PM7_LUMO_Energy_ev -4.386

PM7_COSMO_Area_square_ang 427.55

PM7_COSMO_Volue_cubic_ang 476.5

PM7_Electron_Affinity_ev 4.386

PM7_Ionization_Energy_ev 10.082

PM7_Energy_Gap_ev 5.696

PM7_Global_Hardness_ev 2.848

PM7_Global_Softness_ev 0.351123595505618

PM7_Chemical_Potential_ev -7.234

PM7_Electronigativity_ev 7.234

PM7_Back_Donation_Energy_ev -0.712

PM7_Electrophilicity_ev 9.187281601123596

OPENEYE_Name 3-[3-[(~{E})-3-(4-iodophenyl)-3-oxo-prop-1-enyl]indol-1-yl]propyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(cn2CCC[NH+](C)C)C=CC(=O)c3ccc(cc3)I

Canonical_SMILES C[NH+](CCCn1cc(c2c1cccc2)/C=C/C(=O)c1ccc(cc1)I)C

InChI 1/C22H23IN2O/c1-24(2)14-5-15-25-16-18(20-6-3-4-7-21(20)25)10-13-22(26)17-8-11-19(23)12-9-17/h3-4,6-13,16H,5,14-15H2,1-2H3/p+1/fC22H24IN2O/h24H/q+1

InChI_3D 1S/C22H23IN2O/c1-24(2)14-5-15-25-16-18(20-6-3-4-7-21(20)25)10-13-22(26)17-8-11-19(23)12-9-17/h3-4,6-13,16H,5,14-15H2,1-2H3/p+1/b13-10+

AuxInfo 1/1/N:18,19,1,2,20,3,6,4,5,15,7,8,16,22,21,9,11,12,14,10,13,17,26,24,23,25/E:(1,2)(8,9)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNN+OIHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s12;w15;s11s16;;;;s20;s20;s9s13s21;s18s19s22;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:;0,1.0058,0;.868,-.4978,0;5.935,-1.8855,0;5.5742,-3.5826,0;.868,1.5138,0;6.9183,-2.0945,0;6.5575,-3.7916,0;3.2858,.5023,0;1.736,-.0012,0;5.268,-2.6306,0;2.6938,-.3125,0;1.736,1.0058,0;7.2345,-3.0486,0;3.0028,-1.2636,0;3.9809,-1.4715,0;4.2899,-2.4226,0;4.8809,4.8121,0;4.2388,6.0722,0;3.3118,3.219,0;3.0028,2.268,0;3.6208,4.1701,0;2.6938,1.3169,0;3.9298,5.1211,0;3.6207,-3.1657,0;8.2126,-3.2566,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.7799,-1.4102,0;5.2391,-3.9536,0;.868,2.0138,0;7.2518,-1.722,0;6.7105,-4.2676,0;3.7858,.5023,0;2.6682,-1.6351,0;4.3155,-1.1,0;4.7264,4.3366,0;5.0354,5.2877,0;5.3564,4.6576,0;4.7144,5.9177,0;3.7633,6.2267,0;4.3933,6.5477,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;4.0963,4.0156,0;3.1453,4.3246,0;3.4543,5.2756,0;

Duplicates CHEMBL5190520_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190520_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190520_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190520_p7.sdf

Formula	C₂₂H₂₄IN₂O
MW	459.35
InChIKey	NWFHZMSCKGNWCE-MXVICQQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
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	1
XLogP3	0
XLogP	5.94
logP	3.6766
PSA	26.44
MR	119.105
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.39624
PM7_Total_Energy_ev	-3909.13467
PM7_Electronic_Energy_ev	-30523.33978
PM7_Dipole_Debye	41.7941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.082
PM7_LUMO_Energy_ev	-4.386
PM7_COSMO_Area_square_ang	427.55
PM7_COSMO_Volue_cubic_ang	476.5
PM7_Electron_Affinity_ev	4.386
PM7_Ionization_Energy_ev	10.082
PM7_Energy_Gap_ev	5.696
PM7_Global_Hardness_ev	2.848
PM7_Global_Softness_ev	0.351123595505618
PM7_Chemical_Potential_ev	-7.234
PM7_Electronigativity_ev	7.234
PM7_Back_Donation_Energy_ev	-0.712
PM7_Electrophilicity_ev	9.187281601123596
OPENEYE_Name	3-[3-[(~{E})-3-(4-iodophenyl)-3-oxo-prop-1-enyl]indol-1-yl]propyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(cn2CCC[NH+](C)C)C=CC(=O)c3ccc(cc3)I
Canonical_SMILES	C[NH+](CCCn1cc(c2c1cccc2)/C=C/C(=O)c1ccc(cc1)I)C
InChI	1/C22H23IN2O/c1-24(2)14-5-15-25-16-18(20-6-3-4-7-21(20)25)10-13-22(26)17-8-11-19(23)12-9-17/h3-4,6-13,16H,5,14-15H2,1-2H3/p+1/fC22H24IN2O/h24H/q+1
InChI_3D	1S/C22H23IN2O/c1-24(2)14-5-15-25-16-18(20-6-3-4-7-21(20)25)10-13-22(26)17-8-11-19(23)12-9-17/h3-4,6-13,16H,5,14-15H2,1-2H3/p+1/b13-10+
AuxInfo	1/1/N:18,19,1,2,20,3,6,4,5,15,7,8,16,22,21,9,11,12,14,10,13,17,26,24,23,25/E:(1,2)(8,9)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNN+OIHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s12;w15;s11s16;;;;s20;s20;s9s13s21;s18s19s22;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:;0,1.0058,0;.868,-.4978,0;5.935,-1.8855,0;5.5742,-3.5826,0;.868,1.5138,0;6.9183,-2.0945,0;6.5575,-3.7916,0;3.2858,.5023,0;1.736,-.0012,0;5.268,-2.6306,0;2.6938,-.3125,0;1.736,1.0058,0;7.2345,-3.0486,0;3.0028,-1.2636,0;3.9809,-1.4715,0;4.2899,-2.4226,0;4.8809,4.8121,0;4.2388,6.0722,0;3.3118,3.219,0;3.0028,2.268,0;3.6208,4.1701,0;2.6938,1.3169,0;3.9298,5.1211,0;3.6207,-3.1657,0;8.2126,-3.2566,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.7799,-1.4102,0;5.2391,-3.9536,0;.868,2.0138,0;7.2518,-1.722,0;6.7105,-4.2676,0;3.7858,.5023,0;2.6682,-1.6351,0;4.3155,-1.1,0;4.7264,4.3366,0;5.0354,5.2877,0;5.3564,4.6576,0;4.7144,5.9177,0;3.7633,6.2267,0;4.3933,6.5477,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;4.0963,4.0156,0;3.1453,4.3246,0;3.4543,5.2756,0;
Duplicates	CHEMBL5190520_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190520_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190520_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190520_p7.sdf