CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194405_p7 (2537016)

Formula C₁₇H₁₉ClNO

MW 288.8

InChIKey TVCQBJLUFMDDEH-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 131.72013

PM7_Total_Energy_ev -3086.45376

PM7_Electronic_Energy_ev -22590.96551

PM7_Dipole_Debye 10.41418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.505

PM7_LUMO_Energy_ev -3.875

PM7_COSMO_Area_square_ang 312.54

PM7_COSMO_Volue_cubic_ang 349.75

PM7_Electron_Affinity_ev 3.875

PM7_Ionization_Energy_ev 12.505

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -8.19

PM7_Electronigativity_ev 8.19

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 7.772433371958285

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

SMILES c1cc(ccc1C2c3cc(ccc3CC([NH2+]2)CO)Cl)C

Canonical_SMILES OC[C@@H]1Cc2ccc(cc2[C@@H]([NH2+]1)c1ccc(cc1)C)Cl

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

InChI_3D 1S/C17H18ClNO/c1-11-2-4-12(5-3-11)17-16-9-14(18)7-6-13(16)8-15(10-20)19-17/h2-7,9,15,17,19-20H,8,10H2,1H3/p+1/t15-,17-/m0/s1

AuxInfo 1/1/N:16,4,5,1,2,3,6,13,7,17,11,8,9,12,15,10,14,20,18,19/E:(2,3)(4,5)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s9;s8s10;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:3.4019,3.7886,0;4.7264,2.668,0;.8707,-.4993,0;4.0512,4.556,0;5.3757,3.4353,0;;.8707,1.5185,0;3.7428,2.8485,0;1.7371,0,0;1.7414,1.0089,0;5.0414,4.3833,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.6873,5.1467,0;4.0691,-1.6554,0;3.4848,1.0014,0;4.4054,-2.5971,0;-.8675,1.5063,0;2.9097,3.8767,0;4.8948,2.1972,0;.8712,-.9993,0;3.8807,5.026,0;5.8675,3.3451,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;3.9733,.077,0;5.3056,5.4696,0;6.069,4.8237,0;6.0102,5.5284,0;4.5399,-1.4872,0;3.5982,-1.8235,0;3.6585,1.4703,0;4.8972,-2.6869,0;3.9768,.9121,0;

Duplicates CHEMBL5194405_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194405_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194405_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194405_p7.sdf

Formula	C₁₇H₁₉ClNO
MW	288.8
InChIKey	TVCQBJLUFMDDEH-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	131.72013
PM7_Total_Energy_ev	-3086.45376
PM7_Electronic_Energy_ev	-22590.96551
PM7_Dipole_Debye	10.41418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.505
PM7_LUMO_Energy_ev	-3.875
PM7_COSMO_Area_square_ang	312.54
PM7_COSMO_Volue_cubic_ang	349.75
PM7_Electron_Affinity_ev	3.875
PM7_Ionization_Energy_ev	12.505
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-8.19
PM7_Electronigativity_ev	8.19
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	7.772433371958285
OPENEYE_Name	[(1~{S},3~{S})-7-chloro-1-(p-tolyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]methanol
SMILES	c1cc(ccc1C2c3cc(ccc3CC([NH2+]2)CO)Cl)C
Canonical_SMILES	OC[C@@H]1Cc2ccc(cc2[C@@H]([NH2+]1)c1ccc(cc1)C)Cl
InChI	1/C17H18ClNO/c1-11-2-4-12(5-3-11)17-16-9-14(18)7-6-13(16)8-15(10-20)19-17/h2-7,9,15,17,19-20H,8,10H2,1H3/p+1/fC17H19ClNO/h19H/q+1
InChI_3D	1S/C17H18ClNO/c1-11-2-4-12(5-3-11)17-16-9-14(18)7-6-13(16)8-15(10-20)19-17/h2-7,9,15,17,19-20H,8,10H2,1H3/p+1/t15-,17-/m0/s1
AuxInfo	1/1/N:16,4,5,1,2,3,6,13,7,17,11,8,9,12,15,10,14,20,18,19/E:(2,3)(4,5)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s9;s8s10;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:3.4019,3.7886,0;4.7264,2.668,0;.8707,-.4993,0;4.0512,4.556,0;5.3757,3.4353,0;;.8707,1.5185,0;3.7428,2.8485,0;1.7371,0,0;1.7414,1.0089,0;5.0414,4.3833,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.6873,5.1467,0;4.0691,-1.6554,0;3.4848,1.0014,0;4.4054,-2.5971,0;-.8675,1.5063,0;2.9097,3.8767,0;4.8948,2.1972,0;.8712,-.9993,0;3.8807,5.026,0;5.8675,3.3451,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;3.9733,.077,0;5.3056,5.4696,0;6.069,4.8237,0;6.0102,5.5284,0;4.5399,-1.4872,0;3.5982,-1.8235,0;3.6585,1.4703,0;4.8972,-2.6869,0;3.9768,.9121,0;
Duplicates	CHEMBL5194405_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194405_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194405_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194405_p7.sdf