CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111534_s0_p0 (12574)

Formula C₁₇H₁₈ClNO

MW 287.79

InChIKey QPGZMBFRTOKPNN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.8692

PSA 23.47

MR 87.171

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.59912

PM7_Total_Energy_ev -3079.19527

PM7_Electronic_Energy_ev -22646.75978

PM7_Dipole_Debye 4.12168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 304.63

PM7_COSMO_Volue_cubic_ang 347.9

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 2.4379905502254076

OPENEYE_Name (1~{S},2~{S})-6-chloro-2-methyl-1-(m-tolyl)-3,4-dihydro-1~{H}-isoquinolin-7-ol

SMILES c1cc(cc(c1)C)C2c3cc(c(cc3CCN2C)Cl)O

Canonical_SMILES Cc1cccc(c1)[C@@H]1N(C)CCc2c1cc(O)c(c2)Cl

InChI 1/C17H18ClNO/c1-11-4-3-5-13(8-11)17-14-10-16(20)15(18)9-12(14)6-7-19(17)2/h3-5,8-10,17,20H,6-7H2,1-2H3

InChI_3D 1S/C17H18ClNO/c1-11-4-3-5-13(8-11)17-14-10-16(20)15(18)9-12(14)6-7-19(17)2/h3-5,8-10,17,20H,6-7H2,1-2H3/t17-/m0/s1

AuxInfo 1/0/N:16,17,1,3,2,13,14,4,6,5,10,9,7,8,12,11,15,20,18,19/rA:38cCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;d6s8;d3s4;s5;s6d11;s9;s13;s7s8;s10;;s14s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:-.1402,3.4489,0;.5046,2.6845,0;.2039,4.3934,0;1.8341,3.7995,0;.8707,1.5185,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;1.1927,4.5735,0;0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.535,5.5131,0;4.3535,1.4968,0;3.4848,1.0014,0;-.8675,1.5063,0;-.8653,-.5013,0;-.6325,3.3615,0;.3334,2.2148,0;-.1185,4.7756,0;2.3267,3.8847,0;.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;2.0048,5.3419,0;1.0653,5.6842,0;1.7062,5.9829,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.2998,1.2551,0;

Duplicates CHEMBL111534_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111534_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111534_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111534_s0_p0.sdf

Formula	C₁₇H₁₈ClNO
MW	287.79
InChIKey	QPGZMBFRTOKPNN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.8692
PSA	23.47
MR	87.171
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.59912
PM7_Total_Energy_ev	-3079.19527
PM7_Electronic_Energy_ev	-22646.75978
PM7_Dipole_Debye	4.12168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	304.63
PM7_COSMO_Volue_cubic_ang	347.9
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	2.4379905502254076
OPENEYE_Name	(1~{S},2~{S})-6-chloro-2-methyl-1-(m-tolyl)-3,4-dihydro-1~{H}-isoquinolin-7-ol
SMILES	c1cc(cc(c1)C)C2c3cc(c(cc3CCN2C)Cl)O
Canonical_SMILES	Cc1cccc(c1)[C@@H]1N(C)CCc2c1cc(O)c(c2)Cl
InChI	1/C17H18ClNO/c1-11-4-3-5-13(8-11)17-14-10-16(20)15(18)9-12(14)6-7-19(17)2/h3-5,8-10,17,20H,6-7H2,1-2H3
InChI_3D	1S/C17H18ClNO/c1-11-4-3-5-13(8-11)17-14-10-16(20)15(18)9-12(14)6-7-19(17)2/h3-5,8-10,17,20H,6-7H2,1-2H3/t17-/m0/s1
AuxInfo	1/0/N:16,17,1,3,2,13,14,4,6,5,10,9,7,8,12,11,15,20,18,19/rA:38cCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;d6s8;d3s4;s5;s6d11;s9;s13;s7s8;s10;;s14s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:-.1402,3.4489,0;.5046,2.6845,0;.2039,4.3934,0;1.8341,3.7995,0;.8707,1.5185,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;1.1927,4.5735,0;0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.535,5.5131,0;4.3535,1.4968,0;3.4848,1.0014,0;-.8675,1.5063,0;-.8653,-.5013,0;-.6325,3.3615,0;.3334,2.2148,0;-.1185,4.7756,0;2.3267,3.8847,0;.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;2.0048,5.3419,0;1.0653,5.6842,0;1.7062,5.9829,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.2998,1.2551,0;
Duplicates	CHEMBL111534_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111534_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111534_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111534_s0_p0.sdf