CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101617_s0_p0 (1725)

Formula C₁₇H₁₉NO₂

MW 269.34

InChIKey CVDKFLYPLGVMEO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.1358

PSA 52.49

MR 80.0157

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.41849

PM7_Total_Energy_ev -3120.97799

PM7_Electronic_Energy_ev -21658.0931

PM7_Dipole_Debye 2.5433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 305.45

PM7_COSMO_Volue_cubic_ang 334.93

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 8.675

PM7_Global_Hardness_ev 4.3375

PM7_Global_Softness_ev 0.23054755043227665

PM7_Chemical_Potential_ev -4.3475

PM7_Electronigativity_ev 4.3475

PM7_Back_Donation_Energy_ev -1.084375

PM7_Electrophilicity_ev 2.178761527377522

OPENEYE_Name (2~{S})-2-(benzylamino)tetralin-5,6-diol

SMILES c1ccc(cc1)CNC2Cc3ccc(c(c3CC2)O)O

Canonical_SMILES Oc1ccc2c(c1O)CC[C@@H](C2)NCc1ccccc1

InChI 1/C17H19NO2/c19-16-9-6-13-10-14(7-8-15(13)17(16)20)18-11-12-4-2-1-3-5-12/h1-6,9,14,18-20H,7-8,10-11H2

InChI_3D 1S/C17H19NO2/c19-16-9-6-13-10-14(7-8-15(13)17(16)20)18-11-12-4-2-1-3-5-12/h1-6,9,14,18-20H,7-8,10-11H2/t14-/m0/s1

AuxInfo 1/0/N:1,2,3,5,6,4,15,14,7,13,17,10,8,16,9,11,12,18,19,20/E:(2,3)(4,5)/rA:39cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d8;d5s6;s7;s9d11;s8;s9;s14;s13s15;s10;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s20;/rC:8.0217,3.3484,0;7.3812,4.1164,0;7.6823,2.4077,0;.8679,1.5135,0;6.3912,3.9419,0;6.6924,2.2333,0;0,1.0057,0;1.7358,1.0057,0;1.7371,0,0;6.0418,2.9995,0;;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;5.057,2.8259,0;4.0722,2.6523,0;-.8653,-.5012,0;.8676,-1.4978,0;8.5141,3.4352,0;7.5529,4.586,0;8.0042,2.0252,0;.8679,2.0135,0;6.071,4.3259,0;6.5227,1.7629,0;-.4337,1.2544,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;4.9702,3.3183,0;5.1438,2.3335,0;3.7508,3.0354,0;-.8646,-1.0012,0;1.3005,-1.7479,0;

Duplicates CHEMBL101617_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101617_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101617_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101617_s0_p0.sdf

Formula	C₁₇H₁₉NO₂
MW	269.34
InChIKey	CVDKFLYPLGVMEO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.1358
PSA	52.49
MR	80.0157
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.41849
PM7_Total_Energy_ev	-3120.97799
PM7_Electronic_Energy_ev	-21658.0931
PM7_Dipole_Debye	2.5433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	305.45
PM7_COSMO_Volue_cubic_ang	334.93
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	8.675
PM7_Global_Hardness_ev	4.3375
PM7_Global_Softness_ev	0.23054755043227665
PM7_Chemical_Potential_ev	-4.3475
PM7_Electronigativity_ev	4.3475
PM7_Back_Donation_Energy_ev	-1.084375
PM7_Electrophilicity_ev	2.178761527377522
OPENEYE_Name	(2~{S})-2-(benzylamino)tetralin-5,6-diol
SMILES	c1ccc(cc1)CNC2Cc3ccc(c(c3CC2)O)O
Canonical_SMILES	Oc1ccc2c(c1O)CC[C@@H](C2)NCc1ccccc1
InChI	1/C17H19NO2/c19-16-9-6-13-10-14(7-8-15(13)17(16)20)18-11-12-4-2-1-3-5-12/h1-6,9,14,18-20H,7-8,10-11H2
InChI_3D	1S/C17H19NO2/c19-16-9-6-13-10-14(7-8-15(13)17(16)20)18-11-12-4-2-1-3-5-12/h1-6,9,14,18-20H,7-8,10-11H2/t14-/m0/s1
AuxInfo	1/0/N:1,2,3,5,6,4,15,14,7,13,17,10,8,16,9,11,12,18,19,20/E:(2,3)(4,5)/rA:39cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d8;d5s6;s7;s9d11;s8;s9;s14;s13s15;s10;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s20;/rC:8.0217,3.3484,0;7.3812,4.1164,0;7.6823,2.4077,0;.8679,1.5135,0;6.3912,3.9419,0;6.6924,2.2333,0;0,1.0057,0;1.7358,1.0057,0;1.7371,0,0;6.0418,2.9995,0;;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;5.057,2.8259,0;4.0722,2.6523,0;-.8653,-.5012,0;.8676,-1.4978,0;8.5141,3.4352,0;7.5529,4.586,0;8.0042,2.0252,0;.8679,2.0135,0;6.071,4.3259,0;6.5227,1.7629,0;-.4337,1.2544,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;4.9702,3.3183,0;5.1438,2.3335,0;3.7508,3.0354,0;-.8646,-1.0012,0;1.3005,-1.7479,0;
Duplicates	CHEMBL101617_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101617_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101617_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101617_s0_p0.sdf