CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189636_p7 (2531728)

Formula C₁₆H₁₅Cl₃NO

MW 343.66

InChIKey HWDYWVRNXBUCEH-GXVOJCKHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

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 4.25

logP 4.7858

PSA 36.84

MR 92.2322

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.8433

PM7_Total_Energy_ev -3443.03331

PM7_Electronic_Energy_ev -24535.50502

PM7_Dipole_Debye 11.48127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.673

PM7_LUMO_Energy_ev -4.406

PM7_COSMO_Area_square_ang 332.19

PM7_COSMO_Volue_cubic_ang 375.24

PM7_Electron_Affinity_ev 4.406

PM7_Ionization_Energy_ev 12.673

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -8.5395

PM7_Electronigativity_ev 8.5395

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 8.82098224869965

OPENEYE_Name [(1~{S},3~{S})-7-chloro-1-(3,5-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]methanol

SMILES c1cc(cc2c1CC([NH2+]C2c3cc(cc(c3)Cl)Cl)CO)Cl

Canonical_SMILES OC[C@@H]1Cc2ccc(cc2[C@@H]([NH2+]1)c1cc(Cl)cc(c1)Cl)Cl

InChI 1/C16H14Cl3NO/c17-11-2-1-9-5-14(8-21)20-16(15(9)7-11)10-3-12(18)6-13(19)4-10/h1-4,6-7,14,16,20-21H,5,8H2/p+1/fC16H15Cl3NO/h20H/q+1

InChI_3D 1S/C16H14Cl3NO/c17-11-2-1-9-5-14(8-21)20-16(15(9)7-11)10-3-12(18)6-13(19)4-10/h1-4,6-7,14,16,20-21H,5,8H2/p+1/t14-,16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,13,6,5,16,7,8,10,11,12,15,9,14,19,20,21,17,18/E:(3,4)(12,13)(18,19)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCN+OClClClHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s5d7;s2d5;s3d6;d4s6;s7;s8s9;s13;s15;s14s15;s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s17;s18;s17;/rC:.8707,-.4993,0;;4.7272,2.6722,0;3.4043,3.7949,0;.8707,1.5185,0;5.0379,4.3793,0;1.7371,0,0;3.7428,2.8485,0;1.7414,1.0089,0;0,1.0089,0;5.3765,3.4329,0;4.0501,4.5652,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0691,-1.6554,0;3.4848,1.0014,0;4.4054,-2.5971,0;-.8675,1.5063,0;6.36,3.2523,0;3.7133,5.5067,0;.8712,-.9993,0;-.4326,-.2506,0;4.8956,2.2015,0;2.9121,3.883,0;.8707,2.0185,0;5.3625,4.7596,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;3.9733,.077,0;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 CHEMBL5189636_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189636_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189636_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189636_p7.sdf

Formula	C₁₆H₁₅Cl₃NO
MW	343.66
InChIKey	HWDYWVRNXBUCEH-GXVOJCKHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
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	4.25
logP	4.7858
PSA	36.84
MR	92.2322
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.8433
PM7_Total_Energy_ev	-3443.03331
PM7_Electronic_Energy_ev	-24535.50502
PM7_Dipole_Debye	11.48127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.673
PM7_LUMO_Energy_ev	-4.406
PM7_COSMO_Area_square_ang	332.19
PM7_COSMO_Volue_cubic_ang	375.24
PM7_Electron_Affinity_ev	4.406
PM7_Ionization_Energy_ev	12.673
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-8.5395
PM7_Electronigativity_ev	8.5395
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	8.82098224869965
OPENEYE_Name	[(1~{S},3~{S})-7-chloro-1-(3,5-dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]methanol
SMILES	c1cc(cc2c1CC([NH2+]C2c3cc(cc(c3)Cl)Cl)CO)Cl
Canonical_SMILES	OC[C@@H]1Cc2ccc(cc2[C@@H]([NH2+]1)c1cc(Cl)cc(c1)Cl)Cl
InChI	1/C16H14Cl3NO/c17-11-2-1-9-5-14(8-21)20-16(15(9)7-11)10-3-12(18)6-13(19)4-10/h1-4,6-7,14,16,20-21H,5,8H2/p+1/fC16H15Cl3NO/h20H/q+1
InChI_3D	1S/C16H14Cl3NO/c17-11-2-1-9-5-14(8-21)20-16(15(9)7-11)10-3-12(18)6-13(19)4-10/h1-4,6-7,14,16,20-21H,5,8H2/p+1/t14-,16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,13,6,5,16,7,8,10,11,12,15,9,14,19,20,21,17,18/E:(3,4)(12,13)(18,19)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCN+OClClClHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s5d7;s2d5;s3d6;d4s6;s7;s8s9;s13;s15;s14s15;s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s17;s18;s17;/rC:.8707,-.4993,0;;4.7272,2.6722,0;3.4043,3.7949,0;.8707,1.5185,0;5.0379,4.3793,0;1.7371,0,0;3.7428,2.8485,0;1.7414,1.0089,0;0,1.0089,0;5.3765,3.4329,0;4.0501,4.5652,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0691,-1.6554,0;3.4848,1.0014,0;4.4054,-2.5971,0;-.8675,1.5063,0;6.36,3.2523,0;3.7133,5.5067,0;.8712,-.9993,0;-.4326,-.2506,0;4.8956,2.2015,0;2.9121,3.883,0;.8707,2.0185,0;5.3625,4.7596,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;3.9733,.077,0;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	CHEMBL5189636_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189636_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189636_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189636_p7.sdf