CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09161_m1_t1 (8788)

Formula C₆H₁₅NO

MW 117.19

InChIKey UPQXFVNGCXRRTR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.0217

PSA 21.26

MR 34.8807

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.36129

PM7_Total_Energy_ev -1420.89692

PM7_Electronic_Energy_ev -7353.9089

PM7_Dipole_Debye 2.76835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev 2.521

PM7_COSMO_Area_square_ang 172.13

PM7_COSMO_Volue_cubic_ang 174.27

PM7_Electron_Affinity_ev -2.521

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 11.392

PM7_Global_Hardness_ev 5.696

PM7_Global_Softness_ev 0.175561797752809

PM7_Chemical_Potential_ev -3.175

PM7_Electronigativity_ev 3.175

PM7_Back_Donation_Energy_ev -1.424

PM7_Electrophilicity_ev 0.8848863237359551

OPENEYE_Name 2-methoxy-~{N},2-dimethyl-propan-1-amine

SMILES CNCC(C)(C)OC

Canonical_SMILES CNCC(OC)(C)C

InChI 1/C6H15NO/c1-6(2,8-4)5-7-3/h7H,5H2,1-4H3

InChI_3D 1S/C6H15NO/c1-6(2,8-4)5-7-3/h7H,5H2,1-4H3

AuxInfo 1/0/N:2,3,1,4,5,6,7,8/E:(1,2)/rA:23nCCCCCCNOHHHHHHHHHHHHHHH/rB:;;;;s2s3s5;s1s5;s4s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s7;s1;s1;s1;/rC:;-2.2321,1.134,0;-2.5981,2.5,0;-.7321,3.7321,0;-.866,1.5,0;-1.7321,2,0;0,1,0;-1.2321,2.866,0;-1.799,.884,0;-2.6651,1.384,0;-2.4821,.701,0;-2.8481,2.067,0;-2.3481,2.933,0;-3.0311,2.75,0;-.299,3.4821,0;-1.1651,3.9821,0;-.4821,4.1651,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;.5,0,0;0,-.5,0;-.5,0,0;

Duplicates DB09161_m1_t1;DB09161_m2_t1;DB09161_m3_t1;DB09161_m4_t1;DB09161_m5_t1;DB09161_m6_t1;DB14106_m1_t1;DB14106_m2_t1;DB14106_m3_t1;DB14106_m4_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09161_m1_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09161_m1_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09161_m1_t1.sdf

Formula	C₆H₁₅NO
MW	117.19
InChIKey	UPQXFVNGCXRRTR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.0217
PSA	21.26
MR	34.8807
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.36129
PM7_Total_Energy_ev	-1420.89692
PM7_Electronic_Energy_ev	-7353.9089
PM7_Dipole_Debye	2.76835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	2.521
PM7_COSMO_Area_square_ang	172.13
PM7_COSMO_Volue_cubic_ang	174.27
PM7_Electron_Affinity_ev	-2.521
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	11.392
PM7_Global_Hardness_ev	5.696
PM7_Global_Softness_ev	0.175561797752809
PM7_Chemical_Potential_ev	-3.175
PM7_Electronigativity_ev	3.175
PM7_Back_Donation_Energy_ev	-1.424
PM7_Electrophilicity_ev	0.8848863237359551
OPENEYE_Name	2-methoxy-~{N},2-dimethyl-propan-1-amine
SMILES	CNCC(C)(C)OC
Canonical_SMILES	CNCC(OC)(C)C
InChI	1/C6H15NO/c1-6(2,8-4)5-7-3/h7H,5H2,1-4H3
InChI_3D	1S/C6H15NO/c1-6(2,8-4)5-7-3/h7H,5H2,1-4H3
AuxInfo	1/0/N:2,3,1,4,5,6,7,8/E:(1,2)/rA:23nCCCCCCNOHHHHHHHHHHHHHHH/rB:;;;;s2s3s5;s1s5;s4s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s7;s1;s1;s1;/rC:;-2.2321,1.134,0;-2.5981,2.5,0;-.7321,3.7321,0;-.866,1.5,0;-1.7321,2,0;0,1,0;-1.2321,2.866,0;-1.799,.884,0;-2.6651,1.384,0;-2.4821,.701,0;-2.8481,2.067,0;-2.3481,2.933,0;-3.0311,2.75,0;-.299,3.4821,0;-1.1651,3.9821,0;-.4821,4.1651,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;.5,0,0;0,-.5,0;-.5,0,0;
Duplicates	DB09161_m1_t1;DB09161_m2_t1;DB09161_m3_t1;DB09161_m4_t1;DB09161_m5_t1;DB09161_m6_t1;DB14106_m1_t1;DB14106_m2_t1;DB14106_m3_t1;DB14106_m4_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09161_m1_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09161_m1_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09161_m1_t1.sdf