CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6557_p0 (2899)

Formula C₁₃H₂₁NO

MW 207.32

InChIKey PISGDLOMGNKHKP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

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 1.56

logP 1.8797

PSA 20.31

MR 65.274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.97682

PM7_Total_Energy_ev -2362.41111

PM7_Electronic_Energy_ev -17357.74033

PM7_Dipole_Debye 4.58987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev 1.069

PM7_COSMO_Area_square_ang 231.85

PM7_COSMO_Volue_cubic_ang 272.13

PM7_Electron_Affinity_ev -1.069

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 9.715

PM7_Global_Hardness_ev 4.8575

PM7_Global_Softness_ev 0.2058672156459084

PM7_Chemical_Potential_ev -3.7885

PM7_Electronigativity_ev 3.7885

PM7_Back_Donation_Energy_ev -1.214375

PM7_Electrophilicity_ev 1.477378512609367

OPENEYE_Name (1~{R},3~{S},4~{S},6~{R},8~{S},9~{R})-3,6-dimethyl-3-azatricyclo[6.2.2.0^{4,9}]dodecan-11-one

SMILES C1(=O)CC2CC(CC3C2CC1CN3C)C

Canonical_SMILES C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C)C3

InChI 1/C13H21NO/c1-8-3-9-6-13(15)10-5-11(9)12(4-8)14(2)7-10/h8-12H,3-7H2,1-2H3

InChI_3D 1S/C13H21NO/c1-8-3-9-6-13(15)10-5-11(9)12(4-8)14(2)7-10/h8-12H,3-7H2,1-2H3/t8-,9+,10-,11-,12+/m1/s1

AuxInfo 1/0/N:12,13,4,5,3,2,6,10,8,7,9,11,1,14,15/rA:36cCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1s3s6;s2s4;s3s8;s4s5;s5s9;s10;;s6s11s13;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;-.5,-.866,0;1.7071,-1.0249,0;-.5,-2.5981,0;1,-3.4641,0;2.3143,.441,0;1.4483,-.059,0;0,-1.7321,0;1,-1.7321,0;0,-3.4641,0;1.5,-2.5981,0;.3039,-5.1875,0;4.3082,1.6353,0;2.5731,1.4069,0;-.5,.866,0;-.883,-1.1874,0;-.883,-.5446,0;2.1603,-.8136,0;1.9939,-1.4345,0;-.883,-2.9195,0;-.883,-2.2767,0;1.4698,-3.6351,0;.9132,-3.9565,0;2.8143,.441,0;2.4437,-.042,0;1.383,.4367,0;.25,-2.1651,0;.8706,-1.2491,0;-.4698,-3.6351,0;1.9957,-2.5328,0;.7963,-5.1007,0;-.1885,-5.2743,0;.3907,-5.6799,0;4.2429,2.1311,0;4.3734,1.1396,0;4.8039,1.7006,0;

Duplicates ChEBI6557_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6557_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6557_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6557_p0.sdf

Formula	C₁₃H₂₁NO
MW	207.32
InChIKey	PISGDLOMGNKHKP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
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	1.56
logP	1.8797
PSA	20.31
MR	65.274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.97682
PM7_Total_Energy_ev	-2362.41111
PM7_Electronic_Energy_ev	-17357.74033
PM7_Dipole_Debye	4.58987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	1.069
PM7_COSMO_Area_square_ang	231.85
PM7_COSMO_Volue_cubic_ang	272.13
PM7_Electron_Affinity_ev	-1.069
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	9.715
PM7_Global_Hardness_ev	4.8575
PM7_Global_Softness_ev	0.2058672156459084
PM7_Chemical_Potential_ev	-3.7885
PM7_Electronigativity_ev	3.7885
PM7_Back_Donation_Energy_ev	-1.214375
PM7_Electrophilicity_ev	1.477378512609367
OPENEYE_Name	(1~{R},3~{S},4~{S},6~{R},8~{S},9~{R})-3,6-dimethyl-3-azatricyclo[6.2.2.0^{4,9}]dodecan-11-one
SMILES	C1(=O)CC2CC(CC3C2CC1CN3C)C
Canonical_SMILES	C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C)C3
InChI	1/C13H21NO/c1-8-3-9-6-13(15)10-5-11(9)12(4-8)14(2)7-10/h8-12H,3-7H2,1-2H3
InChI_3D	1S/C13H21NO/c1-8-3-9-6-13(15)10-5-11(9)12(4-8)14(2)7-10/h8-12H,3-7H2,1-2H3/t8-,9+,10-,11-,12+/m1/s1
AuxInfo	1/0/N:12,13,4,5,3,2,6,10,8,7,9,11,1,14,15/rA:36cCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1s3s6;s2s4;s3s8;s4s5;s5s9;s10;;s6s11s13;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;-.5,-.866,0;1.7071,-1.0249,0;-.5,-2.5981,0;1,-3.4641,0;2.3143,.441,0;1.4483,-.059,0;0,-1.7321,0;1,-1.7321,0;0,-3.4641,0;1.5,-2.5981,0;.3039,-5.1875,0;4.3082,1.6353,0;2.5731,1.4069,0;-.5,.866,0;-.883,-1.1874,0;-.883,-.5446,0;2.1603,-.8136,0;1.9939,-1.4345,0;-.883,-2.9195,0;-.883,-2.2767,0;1.4698,-3.6351,0;.9132,-3.9565,0;2.8143,.441,0;2.4437,-.042,0;1.383,.4367,0;.25,-2.1651,0;.8706,-1.2491,0;-.4698,-3.6351,0;1.9957,-2.5328,0;.7963,-5.1007,0;-.1885,-5.2743,0;.3907,-5.6799,0;4.2429,2.1311,0;4.3734,1.1396,0;4.8039,1.7006,0;
Duplicates	ChEBI6557_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6557_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6557_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6557_p0.sdf