CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4400_p0 (1740)

Formula C₁₆H₂₅NO₂

MW 263.38

InChIKey RYAHJFGVOCZDEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.0982

PSA 29.54

MR 78.406

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.88309

PM7_Total_Energy_ev -3080.20194

PM7_Electronic_Energy_ev -25843.79639

PM7_Dipole_Debye 3.9295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev 1.117

PM7_COSMO_Area_square_ang 268.01

PM7_COSMO_Volue_cubic_ang 335.83

PM7_Electron_Affinity_ev -1.117

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 9.781

PM7_Global_Hardness_ev 4.8905

PM7_Global_Softness_ev 0.2044780697270218

PM7_Chemical_Potential_ev -3.7735

PM7_Electronigativity_ev 3.7735

PM7_Back_Donation_Energy_ev -1.222625

PM7_Electrophilicity_ev 1.455812519169819

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-azatetracyclo[5.4.1.1^{8,11}.0^{4,12}]tridecan-9-one

SMILES C1(=O)C2C3CCC4C3(C(C(C2C(C)C)O1)N(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]3CN1C)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

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/t9-,10+,11+,12-,13-,14-,16+/m1/s1

AuxInfo 1/0/N:13,14,12,15,2,3,4,16,6,7,8,5,10,9,1,11,17,18,19/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-1.809,-3.5491,0;-1.309,-2.6831,0;-2.809,-5.2812,0;-.309,-.9511,0;-2.309,-4.4152,0;-.809,-1.8171,0;-4.4182,-8.1824,0;-2.809,-7.0132,0;-3.675,-7.5132,0;-1.943,-6.5132,0;-1.077,-6.0132,0;-6.2558,-9.0104,0;-6.0346,-10.4072,0;-5.059,-6.1472,0;-5.4468,-9.5981,0;-3.309,-6.1472,0;-.5878,.809,0;-4.0818,-6.5997,0;-2.242,-3.2991,0;-1.376,-3.7991,0;-1.742,-2.4331,0;-.876,-2.9331,0;-2.376,-5.5312,0;-3.242,-5.0312,0;-.7658,-.7477,0;-2.742,-4.1652,0;-.376,-2.0671,0;-4.0466,-8.5169,0;-2.559,-7.4462,0;-3.3811,-7.9177,0;-1.327,-5.5802,0;-.827,-6.4462,0;-.644,-5.7632,0;-6.5497,-9.4149,0;-5.9619,-8.6059,0;-6.6603,-8.7165,0;-5.6301,-10.7011,0;-6.4391,-10.1133,0;-6.3285,-10.8117,0;-5.059,-5.6472,0;-5.059,-6.6472,0;-5.559,-6.1472,0;-5.0423,-9.892,0;

Duplicates ChEBI4400_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4400_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4400_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4400_p0.sdf

Formula	C₁₆H₂₅NO₂
MW	263.38
InChIKey	RYAHJFGVOCZDEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.0982
PSA	29.54
MR	78.406
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.88309
PM7_Total_Energy_ev	-3080.20194
PM7_Electronic_Energy_ev	-25843.79639
PM7_Dipole_Debye	3.9295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	1.117
PM7_COSMO_Area_square_ang	268.01
PM7_COSMO_Volue_cubic_ang	335.83
PM7_Electron_Affinity_ev	-1.117
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	9.781
PM7_Global_Hardness_ev	4.8905
PM7_Global_Softness_ev	0.2044780697270218
PM7_Chemical_Potential_ev	-3.7735
PM7_Electronigativity_ev	3.7735
PM7_Back_Donation_Energy_ev	-1.222625
PM7_Electrophilicity_ev	1.455812519169819
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-azatetracyclo[5.4.1.1^{8,11}.0^{4,12}]tridecan-9-one
SMILES	C1(=O)C2C3CCC4C3(C(C(C2C(C)C)O1)N(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]3CN1C)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
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/t9-,10+,11+,12-,13-,14-,16+/m1/s1
AuxInfo	1/0/N:13,14,12,15,2,3,4,16,6,7,8,5,10,9,1,11,17,18,19/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-1.809,-3.5491,0;-1.309,-2.6831,0;-2.809,-5.2812,0;-.309,-.9511,0;-2.309,-4.4152,0;-.809,-1.8171,0;-4.4182,-8.1824,0;-2.809,-7.0132,0;-3.675,-7.5132,0;-1.943,-6.5132,0;-1.077,-6.0132,0;-6.2558,-9.0104,0;-6.0346,-10.4072,0;-5.059,-6.1472,0;-5.4468,-9.5981,0;-3.309,-6.1472,0;-.5878,.809,0;-4.0818,-6.5997,0;-2.242,-3.2991,0;-1.376,-3.7991,0;-1.742,-2.4331,0;-.876,-2.9331,0;-2.376,-5.5312,0;-3.242,-5.0312,0;-.7658,-.7477,0;-2.742,-4.1652,0;-.376,-2.0671,0;-4.0466,-8.5169,0;-2.559,-7.4462,0;-3.3811,-7.9177,0;-1.327,-5.5802,0;-.827,-6.4462,0;-.644,-5.7632,0;-6.5497,-9.4149,0;-5.9619,-8.6059,0;-6.6603,-8.7165,0;-5.6301,-10.7011,0;-6.4391,-10.1133,0;-6.3285,-10.8117,0;-5.059,-5.6472,0;-5.059,-6.6472,0;-5.559,-6.1472,0;-5.0423,-9.892,0;
Duplicates	ChEBI4400_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4400_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4400_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4400_p0.sdf