CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01210_p0 (1416)

Formula C₁₇H₂₅NO₃

MW 291.39

InChIKey IXHBTMCLRNMKHZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.7243

PSA 58.56

MR 83.631

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.38823

PM7_Total_Energy_ev -3498.02481

PM7_Electronic_Energy_ev -26266.09968

PM7_Dipole_Debye 6.10526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 330.86

PM7_COSMO_Volue_cubic_ang 376.05

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 2.660291200047153

OPENEYE_Name 5-[(2~{S})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]tetralin-1-one

SMILES c1cc2c(c(c1)OCC(CNC(C)(C)C)O)CCCC2=O

Canonical_SMILES O[C@H](COc1cccc2c1CCCC2=O)CNC(C)(C)C

InChI 1/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3

InChI_3D 1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1

AuxInfo 1/0/N:11,12,13,10,1,2,8,9,3,14,15,16,4,5,7,6,17,18,20,19,21/E:(1,2,3)/rA:46cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8s9;;;;;;s14s15;s11s12s13;s14s17;d7;s16;s6s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;s20;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.332,7.2635,0;5.332,6.2635,0;3.332,6.2635,0;3.466,4.7635,0;1.7339,3.7635,0;2.6,4.2635,0;4.332,6.2635,0;4.332,5.2635,0;2.6037,-1.4989,0;2.1,5.1295,0;.8679,3.2635,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;3.832,7.2635,0;4.832,7.2635,0;4.332,7.7635,0;5.332,6.7635,0;5.332,5.7635,0;5.832,6.2635,0;3.332,5.7635,0;3.332,6.7635,0;2.832,6.2635,0;3.216,5.1965,0;3.716,4.3305,0;1.4839,4.1965,0;1.9839,3.3305,0;2.85,3.8305,0;4.765,5.0135,0;1.5999,5.1295,0;

Duplicates DB01210_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01210_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01210_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01210_p0.sdf

Formula	C₁₇H₂₅NO₃
MW	291.39
InChIKey	IXHBTMCLRNMKHZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.7243
PSA	58.56
MR	83.631
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.38823
PM7_Total_Energy_ev	-3498.02481
PM7_Electronic_Energy_ev	-26266.09968
PM7_Dipole_Debye	6.10526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	330.86
PM7_COSMO_Volue_cubic_ang	376.05
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	2.660291200047153
OPENEYE_Name	5-[(2~{S})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]tetralin-1-one
SMILES	c1cc2c(c(c1)OCC(CNC(C)(C)C)O)CCCC2=O
Canonical_SMILES	O[C@H](COc1cccc2c1CCCC2=O)CNC(C)(C)C
InChI	1/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3
InChI_3D	1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1
AuxInfo	1/0/N:11,12,13,10,1,2,8,9,3,14,15,16,4,5,7,6,17,18,20,19,21/E:(1,2,3)/rA:46cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8s9;;;;;;s14s15;s11s12s13;s14s17;d7;s16;s6s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;s20;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.332,7.2635,0;5.332,6.2635,0;3.332,6.2635,0;3.466,4.7635,0;1.7339,3.7635,0;2.6,4.2635,0;4.332,6.2635,0;4.332,5.2635,0;2.6037,-1.4989,0;2.1,5.1295,0;.8679,3.2635,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;3.832,7.2635,0;4.832,7.2635,0;4.332,7.7635,0;5.332,6.7635,0;5.332,5.7635,0;5.832,6.2635,0;3.332,5.7635,0;3.332,6.7635,0;2.832,6.2635,0;3.216,5.1965,0;3.716,4.3305,0;1.4839,4.1965,0;1.9839,3.3305,0;2.85,3.8305,0;4.765,5.0135,0;1.5999,5.1295,0;
Duplicates	DB01210_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01210_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01210_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01210_p0.sdf