CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189963_p0 (2532111)

Formula C₁₉H₂₃NO₂

MW 297.4

InChIKey HHPSYNCGPQWWHZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.1765

PSA 41.49

MR 89.3297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.75363

PM7_Total_Energy_ev -3421.01765

PM7_Electronic_Energy_ev -25700.79647

PM7_Dipole_Debye 2.18586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev 0.191

PM7_COSMO_Area_square_ang 342.32

PM7_COSMO_Volue_cubic_ang 378.38

PM7_Electron_Affinity_ev -0.191

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 8.823

PM7_Global_Hardness_ev 4.4115

PM7_Global_Softness_ev 0.22668026748271564

PM7_Chemical_Potential_ev -4.2205

PM7_Electronigativity_ev 4.2205

PM7_Back_Donation_Energy_ev -1.102875

PM7_Electrophilicity_ev 2.0188847614190184

OPENEYE_Name 6-[(benzylamino)methyl]-2,2-dimethyl-chroman-5-ol

SMILES c1ccc(cc1)CNCc2ccc3c(c2O)CCC(O3)(C)C

Canonical_SMILES Oc1c(CNCc2ccccc2)ccc2c1CCC(O2)(C)C

InChI 1/C19H23NO2/c1-19(2)11-10-16-17(22-19)9-8-15(18(16)21)13-20-12-14-6-4-3-5-7-14/h3-9,20-21H,10-13H2,1-2H3

InChI_3D 1S/C19H23NO2/c1-19(2)11-10-16-17(22-19)9-8-15(18(16)21)13-20-12-14-6-4-3-5-7-14/h3-9,20-21H,10-13H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,7,13,14,18,19,9,10,8,11,12,15,20,22,21/E:(1,2)(4,5)(6,7)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s8;s13;s14;s15;s15;s9;s10;s18s19;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s22;/rC:-5.2066,.9977,0;-4.3427,1.5015,0;-5.2081,-.0024,0;-3.4715,1.0001,0;-4.3368,-.5037,0;0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;-3.4641,-.005,0;;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-2.5974,-.5038,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6052,1.5109,0;.8675,-1.4978,0;-5.64,1.247,0;-4.3442,2.0014,0;-5.6411,-.2524,0;-3.0396,1.252,0;-4.3376,-1.0037,0;-.4338,1.2544,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-2.348,-.0704,0;-2.8467,-.9371,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.7299,-1.5025,0;1.3004,-1.748,0;

Duplicates CHEMBL5189963_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189963_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189963_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189963_p0.sdf

Formula	C₁₉H₂₃NO₂
MW	297.4
InChIKey	HHPSYNCGPQWWHZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.1765
PSA	41.49
MR	89.3297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.75363
PM7_Total_Energy_ev	-3421.01765
PM7_Electronic_Energy_ev	-25700.79647
PM7_Dipole_Debye	2.18586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	0.191
PM7_COSMO_Area_square_ang	342.32
PM7_COSMO_Volue_cubic_ang	378.38
PM7_Electron_Affinity_ev	-0.191
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	8.823
PM7_Global_Hardness_ev	4.4115
PM7_Global_Softness_ev	0.22668026748271564
PM7_Chemical_Potential_ev	-4.2205
PM7_Electronigativity_ev	4.2205
PM7_Back_Donation_Energy_ev	-1.102875
PM7_Electrophilicity_ev	2.0188847614190184
OPENEYE_Name	6-[(benzylamino)methyl]-2,2-dimethyl-chroman-5-ol
SMILES	c1ccc(cc1)CNCc2ccc3c(c2O)CCC(O3)(C)C
Canonical_SMILES	Oc1c(CNCc2ccccc2)ccc2c1CCC(O2)(C)C
InChI	1/C19H23NO2/c1-19(2)11-10-16-17(22-19)9-8-15(18(16)21)13-20-12-14-6-4-3-5-7-14/h3-9,20-21H,10-13H2,1-2H3
InChI_3D	1S/C19H23NO2/c1-19(2)11-10-16-17(22-19)9-8-15(18(16)21)13-20-12-14-6-4-3-5-7-14/h3-9,20-21H,10-13H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,7,13,14,18,19,9,10,8,11,12,15,20,22,21/E:(1,2)(4,5)(6,7)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s8;s13;s14;s15;s15;s9;s10;s18s19;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s22;/rC:-5.2066,.9977,0;-4.3427,1.5015,0;-5.2081,-.0024,0;-3.4715,1.0001,0;-4.3368,-.5037,0;0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;-3.4641,-.005,0;;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-2.5974,-.5038,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6052,1.5109,0;.8675,-1.4978,0;-5.64,1.247,0;-4.3442,2.0014,0;-5.6411,-.2524,0;-3.0396,1.252,0;-4.3376,-1.0037,0;-.4338,1.2544,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-2.348,-.0704,0;-2.8467,-.9371,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.7299,-1.5025,0;1.3004,-1.748,0;
Duplicates	CHEMBL5189963_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189963_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189963_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189963_p0.sdf