CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08952_s0_p7 (8572)

Formula C₁₅H₂₂NO₂

MW 248.34

InChIKey MPGBPFMOOXKQRX-IZKREXCENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

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 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 0.9674

PSA 46.07

MR 75.1332

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.54485

PM7_Total_Energy_ev -2909.21344

PM7_Electronic_Energy_ev -21226.5911

PM7_Dipole_Debye 9.96145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.552

PM7_LUMO_Energy_ev -3.575

PM7_COSMO_Area_square_ang 286.97

PM7_COSMO_Volue_cubic_ang 331.58

PM7_Electron_Affinity_ev 3.575

PM7_Ionization_Energy_ev 11.552

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -7.5635

PM7_Electronigativity_ev 7.5635

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 7.171434405164849

OPENEYE_Name [(2~{S})-2-hydroxy-3-(1~{H}-inden-4-yloxy)propyl]-isopropyl-ammonium

SMILES c1cc2c(c(c1)OCC(C[NH2+]C(C)C)O)C=CC2

Canonical_SMILES O[C@@H](C[NH2+]C(C)C)COc1cccc2c1C=CC2

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/p+1/fC15H22NO2/h16H/q+1

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/p+1/t13-/m0/s1

AuxInfo 1/1/N:10,11,8,1,9,2,7,3,12,13,14,5,15,4,6,16,17,18/E:(1,2)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-2.9646,-5.8676,0;-3.9636,-4.1349,0;-1.7315,-4.0022,0;.0011,-3.0032,0;-3.4641,-5.0013,0;-.8652,-3.5027,0;-2.5978,-4.5017,0;-.3657,-4.369,0;.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;-3.3977,-6.1173,0;-2.5314,-5.6178,0;-2.7148,-6.3007,0;-3.5305,-3.8852,0;-4.3968,-4.3847,0;-4.2134,-3.7018,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;.2509,-3.4364,0;-.2486,-2.5701,0;-3.8973,-5.251,0;-1.1149,-3.0696,0;-2.8475,-4.0686,0;-.6159,-4.8019,0;-2.348,-4.9349,0;

Duplicates DB08952_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08952_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08952_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08952_s0_p7.sdf

Formula	C₁₅H₂₂NO₂
MW	248.34
InChIKey	MPGBPFMOOXKQRX-IZKREXCENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
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	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	0.9674
PSA	46.07
MR	75.1332
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.54485
PM7_Total_Energy_ev	-2909.21344
PM7_Electronic_Energy_ev	-21226.5911
PM7_Dipole_Debye	9.96145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.552
PM7_LUMO_Energy_ev	-3.575
PM7_COSMO_Area_square_ang	286.97
PM7_COSMO_Volue_cubic_ang	331.58
PM7_Electron_Affinity_ev	3.575
PM7_Ionization_Energy_ev	11.552
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-7.5635
PM7_Electronigativity_ev	7.5635
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	7.171434405164849
OPENEYE_Name	[(2~{S})-2-hydroxy-3-(1~{H}-inden-4-yloxy)propyl]-isopropyl-ammonium
SMILES	c1cc2c(c(c1)OCC(C[NH2+]C(C)C)O)C=CC2
Canonical_SMILES	O[C@@H](C[NH2+]C(C)C)COc1cccc2c1C=CC2
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/p+1/fC15H22NO2/h16H/q+1
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/p+1/t13-/m0/s1
AuxInfo	1/1/N:10,11,8,1,9,2,7,3,12,13,14,5,15,4,6,16,17,18/E:(1,2)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-2.9646,-5.8676,0;-3.9636,-4.1349,0;-1.7315,-4.0022,0;.0011,-3.0032,0;-3.4641,-5.0013,0;-.8652,-3.5027,0;-2.5978,-4.5017,0;-.3657,-4.369,0;.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;-3.3977,-6.1173,0;-2.5314,-5.6178,0;-2.7148,-6.3007,0;-3.5305,-3.8852,0;-4.3968,-4.3847,0;-4.2134,-3.7018,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;.2509,-3.4364,0;-.2486,-2.5701,0;-3.8973,-5.251,0;-1.1149,-3.0696,0;-2.8475,-4.0686,0;-.6159,-4.8019,0;-2.348,-4.9349,0;
Duplicates	DB08952_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08952_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08952_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08952_s0_p7.sdf