CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198954_p7 (2541909)

Formula C₁₇H₂₀NO

MW 254.35

InChIKey PICDHQHUINMQCV-FNZBXZEYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

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 2.69

logP 3.134

PSA 36.84

MR 82.1682

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.78174

PM7_Total_Energy_ev -2833.00315

PM7_Electronic_Energy_ev -20882.81347

PM7_Dipole_Debye 6.4216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.412

PM7_LUMO_Energy_ev -3.837

PM7_COSMO_Area_square_ang 293.12

PM7_COSMO_Volue_cubic_ang 327.94

PM7_Electron_Affinity_ev 3.837

PM7_Ionization_Energy_ev 12.412

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -8.1245

PM7_Electronigativity_ev 8.1245

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 7.697667667638484

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

SMILES c1ccc(cc1)C2c3cc(ccc3CC([NH2+]2)CO)C

Canonical_SMILES OC[C@@H]1Cc2ccc(cc2[C@@H]([NH2+]1)c1ccccc1)C

InChI 1/C17H19NO/c1-12-7-8-14-10-15(11-19)18-17(16(14)9-12)13-5-3-2-4-6-13/h2-9,15,17-19H,10-11H2,1H3/p+1/fC17H20NO/h18H/q+1

InChI_3D 1S/C17H19NO/c1-12-7-8-14-10-15(11-19)18-17(16(14)9-12)13-5-3-2-4-6-13/h2-9,15,17-19H,10-11H2,1H3/p+1/t15-,17-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,7,6,8,13,17,12,9,10,15,11,14,18,19/E:(3,4)(5,6)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s9s11;s13;s12;s15;s14s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s19;s18;/rC:5.0414,4.3833,0;5.3823,3.4431,0;4.0578,4.5638,0;4.733,2.6757,0;3.4085,3.7964,0;.8707,-.4993,0;;.8707,1.5185,0;3.7428,2.8485,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8675,1.5063,0;4.0691,-1.6554,0;3.4848,1.0014,0;4.4054,-2.5971,0;5.3643,4.765,0;5.8745,3.355,0;3.8894,5.0346,0;4.9035,2.2057,0;2.9167,3.8867,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;3.9733,.077,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.7551,0;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 CHEMBL5198954_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198954_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198954_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198954_p7.sdf

Formula	C₁₇H₂₀NO
MW	254.35
InChIKey	PICDHQHUINMQCV-FNZBXZEYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
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	2.69
logP	3.134
PSA	36.84
MR	82.1682
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.78174
PM7_Total_Energy_ev	-2833.00315
PM7_Electronic_Energy_ev	-20882.81347
PM7_Dipole_Debye	6.4216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.412
PM7_LUMO_Energy_ev	-3.837
PM7_COSMO_Area_square_ang	293.12
PM7_COSMO_Volue_cubic_ang	327.94
PM7_Electron_Affinity_ev	3.837
PM7_Ionization_Energy_ev	12.412
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-8.1245
PM7_Electronigativity_ev	8.1245
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	7.697667667638484
OPENEYE_Name	[(1~{S},3~{S})-7-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]methanol
SMILES	c1ccc(cc1)C2c3cc(ccc3CC([NH2+]2)CO)C
Canonical_SMILES	OC[C@@H]1Cc2ccc(cc2[C@@H]([NH2+]1)c1ccccc1)C
InChI	1/C17H19NO/c1-12-7-8-14-10-15(11-19)18-17(16(14)9-12)13-5-3-2-4-6-13/h2-9,15,17-19H,10-11H2,1H3/p+1/fC17H20NO/h18H/q+1
InChI_3D	1S/C17H19NO/c1-12-7-8-14-10-15(11-19)18-17(16(14)9-12)13-5-3-2-4-6-13/h2-9,15,17-19H,10-11H2,1H3/p+1/t15-,17-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,7,6,8,13,17,12,9,10,15,11,14,18,19/E:(3,4)(5,6)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s9s11;s13;s12;s15;s14s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s19;s18;/rC:5.0414,4.3833,0;5.3823,3.4431,0;4.0578,4.5638,0;4.733,2.6757,0;3.4085,3.7964,0;.8707,-.4993,0;;.8707,1.5185,0;3.7428,2.8485,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8675,1.5063,0;4.0691,-1.6554,0;3.4848,1.0014,0;4.4054,-2.5971,0;5.3643,4.765,0;5.8745,3.355,0;3.8894,5.0346,0;4.9035,2.2057,0;2.9167,3.8867,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;3.9733,.077,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.7551,0;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	CHEMBL5198954_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198954_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198954_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198954_p7.sdf