CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00571_s0_p0 (620)

Formula C₁₆H₂₁NO₂

MW 259.35

InChIKey AQHHHDLHHXJYJD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

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 2.77

logP 2.9684

PSA 41.49

MR 78.4385

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.93054

PM7_Total_Energy_ev -3024.78592

PM7_Electronic_Energy_ev -21599.06251

PM7_Dipole_Debye 3.55699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 302.06

PM7_COSMO_Volue_cubic_ang 340.5

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 2.580764458598726

OPENEYE_Name (2~{R})-1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol

SMILES c1ccc2c(c1)cccc2OCC(CNC(C)C)O

Canonical_SMILES O[C@@H](COc1cccc2c1cccc2)CNC(C)C

InChI 1/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3

InChI_3D 1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1

AuxInfo 1/0/N:11,12,1,2,3,4,6,5,7,13,14,15,8,16,9,10,17,18,19/E:(1,2)/rA:40cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;;s11s12;s13s14;s13s15;s16;s10s14;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;7.4223,4.8913,0;6.4269,3.1566,0;5.1926,4.0193,0;3.4632,3.0147,0;6.9246,4.024,0;4.3279,3.517,0;6.0573,4.5216,0;3.8256,4.3817,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;7.856,4.6425,0;6.9886,5.1402,0;7.6712,5.325,0;5.9933,3.4054,0;6.8606,2.9078,0;6.1781,2.7229,0;5.4437,3.587,0;4.9414,4.4517,0;3.2121,3.4471,0;3.7144,2.5824,0;7.3583,3.7751,0;4.5791,3.0847,0;6.0559,5.0216,0;4.0744,4.8154,0;

Duplicates DB00571_s0_p0;DB03322_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00571_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00571_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00571_s0_p0.sdf

Formula	C₁₆H₂₁NO₂
MW	259.35
InChIKey	AQHHHDLHHXJYJD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
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	2.77
logP	2.9684
PSA	41.49
MR	78.4385
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.93054
PM7_Total_Energy_ev	-3024.78592
PM7_Electronic_Energy_ev	-21599.06251
PM7_Dipole_Debye	3.55699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	302.06
PM7_COSMO_Volue_cubic_ang	340.5
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	2.580764458598726
OPENEYE_Name	(2~{R})-1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol
SMILES	c1ccc2c(c1)cccc2OCC(CNC(C)C)O
Canonical_SMILES	O[C@@H](COc1cccc2c1cccc2)CNC(C)C
InChI	1/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
InChI_3D	1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1
AuxInfo	1/0/N:11,12,1,2,3,4,6,5,7,13,14,15,8,16,9,10,17,18,19/E:(1,2)/rA:40cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;;s11s12;s13s14;s13s15;s16;s10s14;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;7.4223,4.8913,0;6.4269,3.1566,0;5.1926,4.0193,0;3.4632,3.0147,0;6.9246,4.024,0;4.3279,3.517,0;6.0573,4.5216,0;3.8256,4.3817,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;7.856,4.6425,0;6.9886,5.1402,0;7.6712,5.325,0;5.9933,3.4054,0;6.8606,2.9078,0;6.1781,2.7229,0;5.4437,3.587,0;4.9414,4.4517,0;3.2121,3.4471,0;3.7144,2.5824,0;7.3583,3.7751,0;4.5791,3.0847,0;6.0559,5.0216,0;4.0744,4.8154,0;
Duplicates	DB00571_s0_p0;DB03322_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00571_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00571_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00571_s0_p0.sdf