CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04387_p7 (4701)

Formula C₉H₂₀NO

MW 158.26

InChIKey QWDRYURVUDZKSG-FNHJJWOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 0.5596

PSA 47.87

MR 48.3899

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.80517

PM7_Total_Energy_ev -1851.0519

PM7_Electronic_Energy_ev -11332.22532

PM7_Dipole_Debye 11.75751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.887

PM7_LUMO_Energy_ev -3.898

PM7_COSMO_Area_square_ang 211.56

PM7_COSMO_Volue_cubic_ang 225.49

PM7_Electron_Affinity_ev 3.898

PM7_Ionization_Energy_ev 13.887

PM7_Energy_Gap_ev 9.989

PM7_Global_Hardness_ev 4.9945

PM7_Global_Softness_ev 0.20022024226649315

PM7_Chemical_Potential_ev -8.8925

PM7_Electronigativity_ev 8.8925

PM7_Back_Donation_Energy_ev -1.248625

PM7_Electrophilicity_ev 7.916363624987486

OPENEYE_Name [(1~{S})-1-(cyclohexylmethyl)-2-hydroxy-ethyl]ammonium

SMILES C1CCC(CC1)CC(CO)[NH3+]

Canonical_SMILES OC[C@H](CC1CCCCC1)[NH3+]

InChI 1/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2/p+1/fC9H20NO/h10H/q+1

InChI_3D 1S/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2/p+1/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:31cCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;;s7s8;s9;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.007,4.7578,0;-3.0604,5.6431,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-2.1542,3.7914,0;-.6849,4.3754,0;-1.3292,5.1402,0;-2.8903,6.1133,0;-.6246,5.08,0;

Duplicates DB04387_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04387_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04387_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04387_p7.sdf

Formula	C₉H₂₀NO
MW	158.26
InChIKey	QWDRYURVUDZKSG-FNHJJWOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	0.5596
PSA	47.87
MR	48.3899
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.80517
PM7_Total_Energy_ev	-1851.0519
PM7_Electronic_Energy_ev	-11332.22532
PM7_Dipole_Debye	11.75751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.887
PM7_LUMO_Energy_ev	-3.898
PM7_COSMO_Area_square_ang	211.56
PM7_COSMO_Volue_cubic_ang	225.49
PM7_Electron_Affinity_ev	3.898
PM7_Ionization_Energy_ev	13.887
PM7_Energy_Gap_ev	9.989
PM7_Global_Hardness_ev	4.9945
PM7_Global_Softness_ev	0.20022024226649315
PM7_Chemical_Potential_ev	-8.8925
PM7_Electronigativity_ev	8.8925
PM7_Back_Donation_Energy_ev	-1.248625
PM7_Electrophilicity_ev	7.916363624987486
OPENEYE_Name	[(1~{S})-1-(cyclohexylmethyl)-2-hydroxy-ethyl]ammonium
SMILES	C1CCC(CC1)CC(CO)[NH3+]
Canonical_SMILES	OC[C@H](CC1CCCCC1)[NH3+]
InChI	1/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2/p+1/fC9H20NO/h10H/q+1
InChI_3D	1S/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,10,11/E:(2,3)(4,5)/F:m/E:m/rA:31cCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;;s7s8;s9;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.007,4.7578,0;-3.0604,5.6431,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-2.1542,3.7914,0;-.6849,4.3754,0;-1.3292,5.1402,0;-2.8903,6.1133,0;-.6246,5.08,0;
Duplicates	DB04387_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04387_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04387_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04387_p7.sdf