CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188804_p7 (2530800)

Formula C₁₇H₁₉ClNO

MW 288.8

InChIKey ADLJOVZTZLMFDW-GJBGFVPVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.7874

PSA 36.84

MR 87.1782

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.22502

PM7_Total_Energy_ev -3086.35903

PM7_Electronic_Energy_ev -22941.88382

PM7_Dipole_Debye 10.29832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.528

PM7_LUMO_Energy_ev -3.919

PM7_COSMO_Area_square_ang 308.39

PM7_COSMO_Volue_cubic_ang 352.52

PM7_Electron_Affinity_ev 3.919

PM7_Ionization_Energy_ev 12.528

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -8.2235

PM7_Electronigativity_ev 8.2235

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 7.855262196538506

OPENEYE_Name [(1~{S},3~{S})-7-chloro-1-(o-tolyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]methanol

SMILES c1ccc(c(c1)C2c3cc(ccc3CC([NH2+]2)CO)Cl)C

Canonical_SMILES OC[C@@H]1Cc2ccc(cc2[C@@H]([NH2+]1)c1ccccc1C)Cl

InChI 1/C17H18ClNO/c1-11-4-2-3-5-15(11)17-16-9-13(18)7-6-12(16)8-14(10-20)19-17/h2-7,9,14,17,19-20H,8,10H2,1H3/p+1/fC17H19ClNO/h19H/q+1

InChI_3D 1S/C17H18ClNO/c1-11-4-2-3-5-15(11)17-16-9-13(18)7-6-12(16)8-14(10-20)19-17/h2-7,9,14,17,19-20H,8,10H2,1H3/p+1/t14-,17-/m0/s1

AuxInfo 1/1/N:16,2,1,5,3,4,6,13,7,17,11,8,12,15,9,10,14,20,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4;d3;s7d8;d5s9;s6d7;s8;s9s10;s13;s11;s15;s14s15;s17;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s19;s18;/rC:-.1413,3.4465,0;.1969,4.3876,0;.5003,2.6793,0;.8707,-.4993,0;1.1866,4.5633,0;;.8707,1.5185,0;1.7371,0,0;1.49,2.855,0;1.7414,1.0089,0;1.8382,3.7979,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.5612,4.1039,0;5.2055,.2877,0;3.4848,1.0014,0;6.1912,.4562,0;-.8675,1.5063,0;-.6335,3.3591,0;-.1255,4.7698,0;.3291,2.2095,0;.8712,-.9993,0;1.3557,5.0339,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;3.4738,4.5962,0;3.6486,3.6116,0;4.0535,4.1913,0;5.1212,.7805,0;5.2897,-.2052,0;3.6585,1.4703,0;6.3646,.9252,0;3.9768,.9121,0;

Duplicates CHEMBL5188804_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188804_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188804_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188804_p7.sdf

Formula	C₁₇H₁₉ClNO
MW	288.8
InChIKey	ADLJOVZTZLMFDW-GJBGFVPVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.7874
PSA	36.84
MR	87.1782
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.22502
PM7_Total_Energy_ev	-3086.35903
PM7_Electronic_Energy_ev	-22941.88382
PM7_Dipole_Debye	10.29832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.528
PM7_LUMO_Energy_ev	-3.919
PM7_COSMO_Area_square_ang	308.39
PM7_COSMO_Volue_cubic_ang	352.52
PM7_Electron_Affinity_ev	3.919
PM7_Ionization_Energy_ev	12.528
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-8.2235
PM7_Electronigativity_ev	8.2235
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	7.855262196538506
OPENEYE_Name	[(1~{S},3~{S})-7-chloro-1-(o-tolyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]methanol
SMILES	c1ccc(c(c1)C2c3cc(ccc3CC([NH2+]2)CO)Cl)C
Canonical_SMILES	OC[C@@H]1Cc2ccc(cc2[C@@H]([NH2+]1)c1ccccc1C)Cl
InChI	1/C17H18ClNO/c1-11-4-2-3-5-15(11)17-16-9-13(18)7-6-12(16)8-14(10-20)19-17/h2-7,9,14,17,19-20H,8,10H2,1H3/p+1/fC17H19ClNO/h19H/q+1
InChI_3D	1S/C17H18ClNO/c1-11-4-2-3-5-15(11)17-16-9-13(18)7-6-12(16)8-14(10-20)19-17/h2-7,9,14,17,19-20H,8,10H2,1H3/p+1/t14-,17-/m0/s1
AuxInfo	1/1/N:16,2,1,5,3,4,6,13,7,17,11,8,12,15,9,10,14,20,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4;d3;s7d8;d5s9;s6d7;s8;s9s10;s13;s11;s15;s14s15;s17;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s19;s18;/rC:-.1413,3.4465,0;.1969,4.3876,0;.5003,2.6793,0;.8707,-.4993,0;1.1866,4.5633,0;;.8707,1.5185,0;1.7371,0,0;1.49,2.855,0;1.7414,1.0089,0;1.8382,3.7979,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.5612,4.1039,0;5.2055,.2877,0;3.4848,1.0014,0;6.1912,.4562,0;-.8675,1.5063,0;-.6335,3.3591,0;-.1255,4.7698,0;.3291,2.2095,0;.8712,-.9993,0;1.3557,5.0339,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;3.4738,4.5962,0;3.6486,3.6116,0;4.0535,4.1913,0;5.1212,.7805,0;5.2897,-.2052,0;3.6585,1.4703,0;6.3646,.9252,0;3.9768,.9121,0;
Duplicates	CHEMBL5188804_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188804_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188804_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188804_p7.sdf