CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4400_p7 (1741)

Formula C₁₆H₂₆NO₂

MW 264.39

InChIKey RYAHJFGVOCZDEI-LKVZSPPDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.3124

PSA 30.74

MR 79.3687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.81371

PM7_Total_Energy_ev -3087.41698

PM7_Electronic_Energy_ev -26257.93649

PM7_Dipole_Debye 9.4183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.586

PM7_LUMO_Energy_ev -3.687

PM7_COSMO_Area_square_ang 270.26

PM7_COSMO_Volue_cubic_ang 340.61

PM7_Electron_Affinity_ev 3.687

PM7_Ionization_Energy_ev 13.586

PM7_Energy_Gap_ev 9.899

PM7_Global_Hardness_ev 4.9495

PM7_Global_Softness_ev 0.2020406101626427

PM7_Chemical_Potential_ev -8.6365

PM7_Electronigativity_ev 8.6365

PM7_Back_Donation_Energy_ev -1.237375

PM7_Electrophilicity_ev 7.535016895646025

OPENEYE_Name (1~{S},2~{S},4~{S},7~{S},8~{R},11~{R},12~{R},13~{S})-13-isopropyl-2,12-dimethyl-10-oxa-2-azoniatetracyclo[5.4.1.1^{8,11}.0^{4,12}]tridecan-9-one

SMILES C1(=O)C2C3CCC4C3(C(C(C2C(C)C)O1)[NH+](C4)C)C

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

InChI 1/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/p+1/fC16H26NO2/h17H/q+1

InChI_3D 1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/p+1/t9-,10+,11+,12-,13-,14-,16+/m1/s1

AuxInfo 1/1/N:13,14,12,15,2,3,4,16,6,7,8,5,10,9,1,11,17,18,19/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s4;s3s5;s5;;s8s9;s6s7s9;s11;;;;s8s13s14;s4s9s15;d1;s1s10;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;-1.809,-3.5491,0;-1.309,-2.6831,0;-3.5411,-2.5491,0;-.309,-.9511,0;-2.675,-3.0491,0;-.809,-1.8171,0;-6.7242,-2.1061,0;-4.9071,-2.9152,0;-5.7731,-2.4152,0;-4.0411,-3.4152,0;-4.9161,-4.9307,0;-8.3601,-.9287,0;-9.4591,-1.8187,0;-3.5321,-.5336,0;-8.4646,-1.9232,0;-4.4071,-2.0491,0;-.5878,.809,0;-5.1853,-1.6061,0;-2.059,-3.9821,0;-1.376,-3.7991,0;-1.742,-2.4331,0;-.876,-2.9331,0;-3.2911,-2.1161,0;-3.7911,-2.9821,0;-.7658,-.7477,0;-2.425,-2.6161,0;-1.242,-1.5671,0;-6.8281,-2.5952,0;-5.1571,-3.3482,0;-5.9765,-2.8719,0;-5.3491,-4.6807,0;-4.4831,-5.1807,0;-5.1661,-5.3637,0;-8.8573,-.8764,0;-7.8628,-.981,0;-8.3078,-.4314,0;-9.5114,-2.3159,0;-9.4068,-1.3214,0;-9.9564,-1.7664,0;-3.0991,-.7836,0;-3.2821,-.1006,0;-3.9651,-.2836,0;-8.5169,-2.4205,0;-4.8401,-1.7991,0;

Duplicates ChEBI4400_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4400_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4400_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4400_p7.sdf

Formula	C₁₆H₂₆NO₂
MW	264.39
InChIKey	RYAHJFGVOCZDEI-LKVZSPPDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.3124
PSA	30.74
MR	79.3687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.81371
PM7_Total_Energy_ev	-3087.41698
PM7_Electronic_Energy_ev	-26257.93649
PM7_Dipole_Debye	9.4183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.586
PM7_LUMO_Energy_ev	-3.687
PM7_COSMO_Area_square_ang	270.26
PM7_COSMO_Volue_cubic_ang	340.61
PM7_Electron_Affinity_ev	3.687
PM7_Ionization_Energy_ev	13.586
PM7_Energy_Gap_ev	9.899
PM7_Global_Hardness_ev	4.9495
PM7_Global_Softness_ev	0.2020406101626427
PM7_Chemical_Potential_ev	-8.6365
PM7_Electronigativity_ev	8.6365
PM7_Back_Donation_Energy_ev	-1.237375
PM7_Electrophilicity_ev	7.535016895646025
OPENEYE_Name	(1~{S},2~{S},4~{S},7~{S},8~{R},11~{R},12~{R},13~{S})-13-isopropyl-2,12-dimethyl-10-oxa-2-azoniatetracyclo[5.4.1.1^{8,11}.0^{4,12}]tridecan-9-one
SMILES	C1(=O)C2C3CCC4C3(C(C(C2C(C)C)O1)[NH+](C4)C)C
Canonical_SMILES	CC([C@H]1[C@@H]2C(=O)O[C@H]1[C@@H]1[C@@]3([C@H]2CC[C@@H]3C[N@@H+]1C)C)C
InChI	1/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/p+1/fC16H26NO2/h17H/q+1
InChI_3D	1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/p+1/t9-,10+,11+,12-,13-,14-,16+/m1/s1
AuxInfo	1/1/N:13,14,12,15,2,3,4,16,6,7,8,5,10,9,1,11,17,18,19/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s4;s3s5;s5;;s8s9;s6s7s9;s11;;;;s8s13s14;s4s9s15;d1;s1s10;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;-1.809,-3.5491,0;-1.309,-2.6831,0;-3.5411,-2.5491,0;-.309,-.9511,0;-2.675,-3.0491,0;-.809,-1.8171,0;-6.7242,-2.1061,0;-4.9071,-2.9152,0;-5.7731,-2.4152,0;-4.0411,-3.4152,0;-4.9161,-4.9307,0;-8.3601,-.9287,0;-9.4591,-1.8187,0;-3.5321,-.5336,0;-8.4646,-1.9232,0;-4.4071,-2.0491,0;-.5878,.809,0;-5.1853,-1.6061,0;-2.059,-3.9821,0;-1.376,-3.7991,0;-1.742,-2.4331,0;-.876,-2.9331,0;-3.2911,-2.1161,0;-3.7911,-2.9821,0;-.7658,-.7477,0;-2.425,-2.6161,0;-1.242,-1.5671,0;-6.8281,-2.5952,0;-5.1571,-3.3482,0;-5.9765,-2.8719,0;-5.3491,-4.6807,0;-4.4831,-5.1807,0;-5.1661,-5.3637,0;-8.8573,-.8764,0;-7.8628,-.981,0;-8.3078,-.4314,0;-9.5114,-2.3159,0;-9.4068,-1.3214,0;-9.9564,-1.7664,0;-3.0991,-.7836,0;-3.2821,-.1006,0;-3.9651,-.2836,0;-8.5169,-2.4205,0;-4.8401,-1.7991,0;
Duplicates	ChEBI4400_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4400_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4400_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4400_p7.sdf