CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6557_p7 (2900)

Formula C₁₃H₂₂NO

MW 208.32

InChIKey PISGDLOMGNKHKP-UQMGHAQBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 2.0939

PSA 21.51

MR 66.2367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.77111

PM7_Total_Energy_ev -2369.66692

PM7_Electronic_Energy_ev -17727.65004

PM7_Dipole_Debye 6.55708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.516

PM7_LUMO_Energy_ev -3.865

PM7_COSMO_Area_square_ang 231.48

PM7_COSMO_Volue_cubic_ang 272.85

PM7_Electron_Affinity_ev 3.865

PM7_Ionization_Energy_ev 13.516

PM7_Energy_Gap_ev 9.651

PM7_Global_Hardness_ev 4.8255

PM7_Global_Softness_ev 0.2072324111491037

PM7_Chemical_Potential_ev -8.6905

PM7_Electronigativity_ev 8.6905

PM7_Back_Donation_Energy_ev -1.206375

PM7_Electrophilicity_ev 7.82559219251891

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

SMILES C1(=O)CC2CC(CC3C2CC1C[NH+]3C)C

Canonical_SMILES C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)[N@@H+](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/p+1/fC13H22NO/h14H/q+1

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/p+1/t8-,9+,10-,11-,12+/m1/s1

AuxInfo 1/1/N:12,13,4,5,3,2,6,10,8,7,9,11,1,14,15/F:m/rA:37cCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/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;s14;/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;3.8106,2.6443,0;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;3.457,2.9979,0;4.1641,2.2908,0;4.1641,2.9979,0;3.0061,1.1569,0;

Duplicates ChEBI6557_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6557_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6557_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6557_p7.sdf

Formula	C₁₃H₂₂NO
MW	208.32
InChIKey	PISGDLOMGNKHKP-UQMGHAQBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	2.0939
PSA	21.51
MR	66.2367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.77111
PM7_Total_Energy_ev	-2369.66692
PM7_Electronic_Energy_ev	-17727.65004
PM7_Dipole_Debye	6.55708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.516
PM7_LUMO_Energy_ev	-3.865
PM7_COSMO_Area_square_ang	231.48
PM7_COSMO_Volue_cubic_ang	272.85
PM7_Electron_Affinity_ev	3.865
PM7_Ionization_Energy_ev	13.516
PM7_Energy_Gap_ev	9.651
PM7_Global_Hardness_ev	4.8255
PM7_Global_Softness_ev	0.2072324111491037
PM7_Chemical_Potential_ev	-8.6905
PM7_Electronigativity_ev	8.6905
PM7_Back_Donation_Energy_ev	-1.206375
PM7_Electrophilicity_ev	7.82559219251891
OPENEYE_Name	(1~{R},3~{S},4~{S},6~{R},8~{S},9~{R})-3,6-dimethyl-3-azoniatricyclo[6.2.2.0^{4,9}]dodecan-11-one
SMILES	C1(=O)CC2CC(CC3C2CC1C[NH+]3C)C
Canonical_SMILES	C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)[N@@H+](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/p+1/fC13H22NO/h14H/q+1
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/p+1/t8-,9+,10-,11-,12+/m1/s1
AuxInfo	1/1/N:12,13,4,5,3,2,6,10,8,7,9,11,1,14,15/F:m/rA:37cCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/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;s14;/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;3.8106,2.6443,0;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;3.457,2.9979,0;4.1641,2.2908,0;4.1641,2.9979,0;3.0061,1.1569,0;
Duplicates	ChEBI6557_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6557_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6557_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6557_p7.sdf