CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13156_m3_p0 (10906)

Formula C₅H₁₃NO

MW 103.16

InChIKey NCXUNZWLEYGQAH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP -0.0712

PSA 23.47

MR 30.2068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.63967

PM7_Total_Energy_ev -1271.18012

PM7_Electronic_Energy_ev -5945.10923

PM7_Dipole_Debye 1.44077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev 2.493

PM7_COSMO_Area_square_ang 156.17

PM7_COSMO_Volue_cubic_ang 151.94

PM7_Electron_Affinity_ev -2.493

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 11.325

PM7_Global_Hardness_ev 5.6625

PM7_Global_Softness_ev 0.17660044150110377

PM7_Chemical_Potential_ev -3.1695

PM7_Electronigativity_ev 3.1695

PM7_Back_Donation_Energy_ev -1.415625

PM7_Electrophilicity_ev 0.8870401986754967

OPENEYE_Name (2~{R})-1-(dimethylamino)propan-2-ol

SMILES CC(CN(C)C)O

Canonical_SMILES CN(C[C@H](O)C)C

InChI 1/C5H13NO/c1-5(7)4-6(2)3/h5,7H,4H2,1-3H3

InChI_3D 1S/C5H13NO/c1-5(7)4-6(2)3/h5,7H,4H2,1-3H3/t5-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(2,3)/rA:20cCCCCCNOHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;/rC:;3.5,-.866,0;3.5,.866,0;2,0,0;1,0,0;3,0,0;1,1,0;0,-.5,0;0,.5,0;-.5,0,0;3.933,-.616,0;3.067,-1.116,0;3.75,-1.299,0;3.933,.616,0;3.067,1.116,0;3.75,1.299,0;2,-.5,0;2,.5,0;1,-.5,0;.567,1.25,0;

Duplicates DB13156_m3_p0;DB13156_m6_p0;DB13156_m7_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13156_m3_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13156_m3_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13156_m3_p0.sdf

Formula	C₅H₁₃NO
MW	103.16
InChIKey	NCXUNZWLEYGQAH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	-0.0712
PSA	23.47
MR	30.2068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.63967
PM7_Total_Energy_ev	-1271.18012
PM7_Electronic_Energy_ev	-5945.10923
PM7_Dipole_Debye	1.44077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	2.493
PM7_COSMO_Area_square_ang	156.17
PM7_COSMO_Volue_cubic_ang	151.94
PM7_Electron_Affinity_ev	-2.493
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	11.325
PM7_Global_Hardness_ev	5.6625
PM7_Global_Softness_ev	0.17660044150110377
PM7_Chemical_Potential_ev	-3.1695
PM7_Electronigativity_ev	3.1695
PM7_Back_Donation_Energy_ev	-1.415625
PM7_Electrophilicity_ev	0.8870401986754967
OPENEYE_Name	(2~{R})-1-(dimethylamino)propan-2-ol
SMILES	CC(CN(C)C)O
Canonical_SMILES	CN(C[C@H](O)C)C
InChI	1/C5H13NO/c1-5(7)4-6(2)3/h5,7H,4H2,1-3H3
InChI_3D	1S/C5H13NO/c1-5(7)4-6(2)3/h5,7H,4H2,1-3H3/t5-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(2,3)/rA:20cCCCCCNOHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;/rC:;3.5,-.866,0;3.5,.866,0;2,0,0;1,0,0;3,0,0;1,1,0;0,-.5,0;0,.5,0;-.5,0,0;3.933,-.616,0;3.067,-1.116,0;3.75,-1.299,0;3.933,.616,0;3.067,1.116,0;3.75,1.299,0;2,-.5,0;2,.5,0;1,-.5,0;.567,1.25,0;
Duplicates	DB13156_m3_p0;DB13156_m6_p0;DB13156_m7_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13156_m3_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13156_m3_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13156_m3_p0.sdf