CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109455_s0_p7 (10152)

Formula C₁₆H₁₆Cl₂NO

MW 309.21

InChIKey ZPBJYMHLSGRRMO-ZTISWPIPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.4284

PSA 24.67

MR 88.1777

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.01581

PM7_Total_Energy_ev -3189.87733

PM7_Electronic_Energy_ev -23381.90068

PM7_Dipole_Debye 11.97713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.127

PM7_LUMO_Energy_ev -4.139

PM7_COSMO_Area_square_ang 295.56

PM7_COSMO_Volue_cubic_ang 350.23

PM7_Electron_Affinity_ev 4.139

PM7_Ionization_Energy_ev 12.127

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -8.133

PM7_Electronigativity_ev 8.133

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 8.280632073109665

OPENEYE_Name (1~{R},2~{S})-6-chloro-1-(2-chlorophenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol

SMILES c1ccc(c(c1)C2c3cc(c(cc3CC[NH+]2C)Cl)O)Cl

Canonical_SMILES C[N@H+]1CCc2c([C@@H]1c1ccccc1Cl)cc(c(c2)Cl)O

InChI 1/C16H15Cl2NO/c1-19-7-6-10-8-14(18)15(20)9-12(10)16(19)11-4-2-3-5-13(11)17/h2-5,8-9,16,20H,6-7H2,1H3/p+1/fC16H16Cl2NO/h19H/q+1

InChI_3D 1S/C16H15Cl2NO/c1-19-7-6-10-8-14(18)15(20)9-12(10)16(19)11-4-2-3-5-13(11)17/h2-5,8-9,16,20H,6-7H2,1H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,13,14,6,5,9,7,8,11,12,10,15,19,20,17,18/F:m/rA:36cCCCCCCCCCCCCCCCCN+OClClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6s8;s5;d4s7;s6d10;s9;s13;s7s8;;s14s15s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s18;s17;/rC:-.1412,3.4465,0;.1969,4.3876,0;.5003,2.6793,0;1.1866,4.5633,0;.8707,1.5185,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;1.8382,3.7979,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.0927,2.6424,0;3.4848,1.0014,0;-.8675,1.5063,0;2.8228,3.9728,0;-.8653,-.5013,0;-.6335,3.3591,0;-.1255,4.7698,0;.3291,2.2095,0;1.3557,5.0339,0;.8707,2.0185,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-1.2998,1.2551,0;3.9768,.9121,0;

Duplicates CHEMBL109455_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109455_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109455_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109455_s0_p7.sdf

Formula	C₁₆H₁₆Cl₂NO
MW	309.21
InChIKey	ZPBJYMHLSGRRMO-ZTISWPIPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.4284
PSA	24.67
MR	88.1777
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.01581
PM7_Total_Energy_ev	-3189.87733
PM7_Electronic_Energy_ev	-23381.90068
PM7_Dipole_Debye	11.97713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.127
PM7_LUMO_Energy_ev	-4.139
PM7_COSMO_Area_square_ang	295.56
PM7_COSMO_Volue_cubic_ang	350.23
PM7_Electron_Affinity_ev	4.139
PM7_Ionization_Energy_ev	12.127
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-8.133
PM7_Electronigativity_ev	8.133
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	8.280632073109665
OPENEYE_Name	(1~{R},2~{S})-6-chloro-1-(2-chlorophenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1ccc(c(c1)C2c3cc(c(cc3CC[NH+]2C)Cl)O)Cl
Canonical_SMILES	C[N@H+]1CCc2c([C@@H]1c1ccccc1Cl)cc(c(c2)Cl)O
InChI	1/C16H15Cl2NO/c1-19-7-6-10-8-14(18)15(20)9-12(10)16(19)11-4-2-3-5-13(11)17/h2-5,8-9,16,20H,6-7H2,1H3/p+1/fC16H16Cl2NO/h19H/q+1
InChI_3D	1S/C16H15Cl2NO/c1-19-7-6-10-8-14(18)15(20)9-12(10)16(19)11-4-2-3-5-13(11)17/h2-5,8-9,16,20H,6-7H2,1H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,13,14,6,5,9,7,8,11,12,10,15,19,20,17,18/F:m/rA:36cCCCCCCCCCCCCCCCCN+OClClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6s8;s5;d4s7;s6d10;s9;s13;s7s8;;s14s15s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s18;s17;/rC:-.1412,3.4465,0;.1969,4.3876,0;.5003,2.6793,0;1.1866,4.5633,0;.8707,1.5185,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;1.8382,3.7979,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.0927,2.6424,0;3.4848,1.0014,0;-.8675,1.5063,0;2.8228,3.9728,0;-.8653,-.5013,0;-.6335,3.3591,0;-.1255,4.7698,0;.3291,2.2095,0;1.3557,5.0339,0;.8707,2.0185,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-1.2998,1.2551,0;3.9768,.9121,0;
Duplicates	CHEMBL109455_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109455_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109455_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109455_s0_p7.sdf