CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08952_s0_p0 (8571)

Formula C₁₅H₂₁NO₂

MW 247.34

InChIKey MPGBPFMOOXKQRX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.3845

PSA 41.49

MR 73.8755

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.69294

PM7_Total_Energy_ev -2901.73258

PM7_Electronic_Energy_ev -20506.28326

PM7_Dipole_Debye 3.52344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev 0.061

PM7_COSMO_Area_square_ang 291.08

PM7_COSMO_Volue_cubic_ang 332.29

PM7_Electron_Affinity_ev -0.061

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.2085

PM7_Electronigativity_ev 4.2085

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.0741857653120976

OPENEYE_Name (2~{S})-1-(1~{H}-inden-4-yloxy)-3-(isopropylamino)propan-2-ol

SMILES c1cc2c(c(c1)OCC(CNC(C)C)O)C=CC2

Canonical_SMILES O[C@H](COc1cccc2c1C=CC2)CNC(C)C

InChI 1/C15H21NO2/c1-11(2)16-9-13(17)10-18-15-8-4-6-12-5-3-7-14(12)15/h3-4,6-8,11,13,16-17H,5,9-10H2,1-2H3

InChI_3D 1S/C15H21NO2/c1-11(2)16-9-13(17)10-18-15-8-4-6-12-5-3-7-14(12)15/h3-4,6-8,11,13,16-17H,5,9-10H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:10,11,8,1,9,2,7,3,12,13,14,5,15,4,6,16,17,18/E:(1,2)/rA:39cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s5s8;;;;;s10s11;s12s13;s12s14;s15;s6s13;s1;s2;s3;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;6.063,-3.5066,0;5.6962,-4.8724,0;3.4647,-4.0052,0;1.7332,-3.0042,0;5.1967,-4.0061,0;2.5989,-3.5047,0;4.3304,-4.5057,0;2.0984,-4.3704,0;.8674,-2.5037,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;2.8483,-1.7939,0;3.7858,-.5036,0;2.4905,.7678,0;3.1268,.561,0;5.8133,-3.0735,0;6.3128,-3.9398,0;6.4962,-3.2569,0;5.2631,-5.1222,0;6.1294,-4.6227,0;5.946,-5.3056,0;3.7149,-3.5723,0;3.2144,-4.438,0;1.4829,-3.4371,0;1.9834,-2.5713,0;4.947,-3.573,0;2.8492,-3.0718,0;4.3301,-5.0057,0;2.3482,-4.8036,0;

Duplicates DB08952_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08952_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08952_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08952_s0_p0.sdf

Formula	C₁₅H₂₁NO₂
MW	247.34
InChIKey	MPGBPFMOOXKQRX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.3845
PSA	41.49
MR	73.8755
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.69294
PM7_Total_Energy_ev	-2901.73258
PM7_Electronic_Energy_ev	-20506.28326
PM7_Dipole_Debye	3.52344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	0.061
PM7_COSMO_Area_square_ang	291.08
PM7_COSMO_Volue_cubic_ang	332.29
PM7_Electron_Affinity_ev	-0.061
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.2085
PM7_Electronigativity_ev	4.2085
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.0741857653120976
OPENEYE_Name	(2~{S})-1-(1~{H}-inden-4-yloxy)-3-(isopropylamino)propan-2-ol
SMILES	c1cc2c(c(c1)OCC(CNC(C)C)O)C=CC2
Canonical_SMILES	O[C@H](COc1cccc2c1C=CC2)CNC(C)C
InChI	1/C15H21NO2/c1-11(2)16-9-13(17)10-18-15-8-4-6-12-5-3-7-14(12)15/h3-4,6-8,11,13,16-17H,5,9-10H2,1-2H3
InChI_3D	1S/C15H21NO2/c1-11(2)16-9-13(17)10-18-15-8-4-6-12-5-3-7-14(12)15/h3-4,6-8,11,13,16-17H,5,9-10H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:10,11,8,1,9,2,7,3,12,13,14,5,15,4,6,16,17,18/E:(1,2)/rA:39cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s5s8;;;;;s10s11;s12s13;s12s14;s15;s6s13;s1;s2;s3;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;6.063,-3.5066,0;5.6962,-4.8724,0;3.4647,-4.0052,0;1.7332,-3.0042,0;5.1967,-4.0061,0;2.5989,-3.5047,0;4.3304,-4.5057,0;2.0984,-4.3704,0;.8674,-2.5037,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;2.8483,-1.7939,0;3.7858,-.5036,0;2.4905,.7678,0;3.1268,.561,0;5.8133,-3.0735,0;6.3128,-3.9398,0;6.4962,-3.2569,0;5.2631,-5.1222,0;6.1294,-4.6227,0;5.946,-5.3056,0;3.7149,-3.5723,0;3.2144,-4.438,0;1.4829,-3.4371,0;1.9834,-2.5713,0;4.947,-3.573,0;2.8492,-3.0718,0;4.3301,-5.0057,0;2.3482,-4.8036,0;
Duplicates	DB08952_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08952_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08952_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08952_s0_p0.sdf