CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01874_p0 (2109)

Formula C₈H₁₃NO

MW 139.2

InChIKey QQXLDOJGLXJCSE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 0.75

PSA 20.31

MR 43.353

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.31253

PM7_Total_Energy_ev -1639.82087

PM7_Electronic_Energy_ev -9193.67556

PM7_Dipole_Debye 4.144

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.316

PM7_LUMO_Energy_ev 0.935

PM7_COSMO_Area_square_ang 170.48

PM7_COSMO_Volue_cubic_ang 179.69

PM7_Electron_Affinity_ev -0.935

PM7_Ionization_Energy_ev 9.316

PM7_Energy_Gap_ev 10.251

PM7_Global_Hardness_ev 5.1255

PM7_Global_Softness_ev 0.195102916788606

PM7_Chemical_Potential_ev -4.1905

PM7_Electronigativity_ev 4.1905

PM7_Back_Donation_Energy_ev -1.281375

PM7_Electrophilicity_ev 1.7130319237147595

OPENEYE_Name (1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-one

SMILES C1(=O)CC2CCC(C1)N2C

Canonical_SMILES CN1[C@@H]2CC[C@H]1CC(=O)C2

InChI 1/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3

InChI_3D 1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+

AuxInfo 1/0/N:8,4,5,2,3,6,7,1,9,10/E:(2,3)(4,5)(6,7)/rA:23cCCCCCCCCNOHHHHHHHHHHHHH/rB:s1;s1;;s4;s2s4;s3s5;;s6s7s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;-.3508,1.7098,0;-.8184,.9864,0;-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-1.9728,3.8288,0;.4327,-.9015,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;-2.1118,.8962,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;

Duplicates DB01874_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01874_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01874_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01874_p0.sdf

Formula	C₈H₁₃NO
MW	139.2
InChIKey	QQXLDOJGLXJCSE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	0.75
PSA	20.31
MR	43.353
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.31253
PM7_Total_Energy_ev	-1639.82087
PM7_Electronic_Energy_ev	-9193.67556
PM7_Dipole_Debye	4.144
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.316
PM7_LUMO_Energy_ev	0.935
PM7_COSMO_Area_square_ang	170.48
PM7_COSMO_Volue_cubic_ang	179.69
PM7_Electron_Affinity_ev	-0.935
PM7_Ionization_Energy_ev	9.316
PM7_Energy_Gap_ev	10.251
PM7_Global_Hardness_ev	5.1255
PM7_Global_Softness_ev	0.195102916788606
PM7_Chemical_Potential_ev	-4.1905
PM7_Electronigativity_ev	4.1905
PM7_Back_Donation_Energy_ev	-1.281375
PM7_Electrophilicity_ev	1.7130319237147595
OPENEYE_Name	(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILES	C1(=O)CC2CCC(C1)N2C
Canonical_SMILES	CN1[C@@H]2CC[C@H]1CC(=O)C2
InChI	1/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3
InChI_3D	1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+
AuxInfo	1/0/N:8,4,5,2,3,6,7,1,9,10/E:(2,3)(4,5)(6,7)/rA:23cCCCCCCCCNOHHHHHHHHHHHHH/rB:s1;s1;;s4;s2s4;s3s5;;s6s7s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;/rC:;-.3508,1.7098,0;-.8184,.9864,0;-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-1.9728,3.8288,0;.4327,-.9015,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;-2.1118,.8962,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;
Duplicates	DB01874_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01874_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01874_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01874_p0.sdf