CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183758 (98541)

Formula C₁₆H₂₅NO

MW 247.38

InChIKey BURUIZXRHQWZQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.1532

PSA 20.31

MR 77.321

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.64141

PM7_Total_Energy_ev -2785.7404

PM7_Electronic_Energy_ev -22461.49363

PM7_Dipole_Debye 4.09803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev 1.604

PM7_COSMO_Area_square_ang 264.79

PM7_COSMO_Volue_cubic_ang 315.72

PM7_Electron_Affinity_ev -1.604

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 10.569

PM7_Global_Hardness_ev 5.2845

PM7_Global_Softness_ev 0.1892326615573848

PM7_Chemical_Potential_ev -3.6805

PM7_Electronigativity_ev 3.6805

PM7_Back_Donation_Energy_ev -1.321125

PM7_Electrophilicity_ev 1.2816804096887122

OPENEYE_Name 1-adamantyl(1-piperidyl)methanone

SMILES C(=O)(C12CC3CC(C1)CC(C3)C2)N4CCCCC4

Canonical_SMILES O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)N1CCCCC1

InChI 1/C16H25NO/c18-15(17-4-2-1-3-5-17)16-9-12-6-13(10-16)8-14(7-12)11-16/h12-14H,1-11H2

InChI_3D 1S/C16H25NO/c18-15(17-4-2-1-3-5-17)16-9-12-6-13(10-16)8-14(7-12)11-16/h12-14H,1-11H2/t12-,13+,14-,16-

AuxInfo 1/0/N:2,3,4,11,12,5,6,7,8,9,10,13,14,15,1,16,17,18/E:(2,3)(4,5)(6,7,8)(9,10,11)(12,13,14)/rA:43nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s3;s4;s5s6s8;s5s7s9;s6s7s10;s1s8s9s10;s1s11s12;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;4.4081,3.5527,0;3.4164,5.3577,0;2.9957,4.7832,0;2.6408,3.7124,0;2.2976,3.2465,0;1.344,4.9392,0;-.8675,1.5027,0;.8675,1.5027,0;3.5994,4.3037,0;3.1954,3.8033,0;2.2707,5.4977,0;1.5155,3.8854,0;0,2.0104,0;-.866,3.5104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.8515,3.7838,0;4.477,3.0575,0;3.4283,5.8576,0;3.915,5.3948,0;3.2139,5.233,0;3.4918,4.7207,0;3.0136,3.3791,0;2.4274,3.2603,0;2.6063,2.8532,0;1.9406,2.8965,0;.8647,4.797,0;1.1423,5.3967,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.0389,4.5422,0;3.2828,3.311,0;2.1662,5.9867,0;

Duplicates ChEBI183758

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183758.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183758.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183758.sdf

Formula	C₁₆H₂₅NO
MW	247.38
InChIKey	BURUIZXRHQWZQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.1532
PSA	20.31
MR	77.321
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.64141
PM7_Total_Energy_ev	-2785.7404
PM7_Electronic_Energy_ev	-22461.49363
PM7_Dipole_Debye	4.09803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	1.604
PM7_COSMO_Area_square_ang	264.79
PM7_COSMO_Volue_cubic_ang	315.72
PM7_Electron_Affinity_ev	-1.604
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	10.569
PM7_Global_Hardness_ev	5.2845
PM7_Global_Softness_ev	0.1892326615573848
PM7_Chemical_Potential_ev	-3.6805
PM7_Electronigativity_ev	3.6805
PM7_Back_Donation_Energy_ev	-1.321125
PM7_Electrophilicity_ev	1.2816804096887122
OPENEYE_Name	1-adamantyl(1-piperidyl)methanone
SMILES	C(=O)(C12CC3CC(C1)CC(C3)C2)N4CCCCC4
Canonical_SMILES	O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)N1CCCCC1
InChI	1/C16H25NO/c18-15(17-4-2-1-3-5-17)16-9-12-6-13(10-16)8-14(7-12)11-16/h12-14H,1-11H2
InChI_3D	1S/C16H25NO/c18-15(17-4-2-1-3-5-17)16-9-12-6-13(10-16)8-14(7-12)11-16/h12-14H,1-11H2/t12-,13+,14-,16-
AuxInfo	1/0/N:2,3,4,11,12,5,6,7,8,9,10,13,14,15,1,16,17,18/E:(2,3)(4,5)(6,7,8)(9,10,11)(12,13,14)/rA:43nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;;s3;s4;s5s6s8;s5s7s9;s6s7s10;s1s8s9s10;s1s11s12;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;4.4081,3.5527,0;3.4164,5.3577,0;2.9957,4.7832,0;2.6408,3.7124,0;2.2976,3.2465,0;1.344,4.9392,0;-.8675,1.5027,0;.8675,1.5027,0;3.5994,4.3037,0;3.1954,3.8033,0;2.2707,5.4977,0;1.5155,3.8854,0;0,2.0104,0;-.866,3.5104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.8515,3.7838,0;4.477,3.0575,0;3.4283,5.8576,0;3.915,5.3948,0;3.2139,5.233,0;3.4918,4.7207,0;3.0136,3.3791,0;2.4274,3.2603,0;2.6063,2.8532,0;1.9406,2.8965,0;.8647,4.797,0;1.1423,5.3967,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.0389,4.5422,0;3.2828,3.311,0;2.1662,5.9867,0;
Duplicates	ChEBI183758
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183758.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183758.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183758.sdf