CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187060_s0_p0 (101512)

Formula C₁₅H₃₁NO

MW 241.42

InChIKey TYTDPXWKDACQAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 9

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 3.9573

PSA 32.26

MR 79.9835

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.57156

PM7_Total_Energy_ev -2744.18833

PM7_Electronic_Energy_ev -19588.64261

PM7_Dipole_Debye 1.15878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev 2.651

PM7_COSMO_Area_square_ang 335.65

PM7_COSMO_Volue_cubic_ang 354.86

PM7_Electron_Affinity_ev -2.651

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 11.775

PM7_Global_Hardness_ev 5.8875

PM7_Global_Softness_ev 0.16985138004246284

PM7_Chemical_Potential_ev -3.2365

PM7_Electronigativity_ev 3.2365

PM7_Back_Donation_Energy_ev -1.471875

PM7_Electrophilicity_ev 0.8895908492569002

OPENEYE_Name (2~{S},4~{R},6~{R})-2-methyl-6-nonyl-piperidin-4-ol

SMILES C1C(CC(NC1C)CCCCCCCCC)O

Canonical_SMILES CCCCCCCCC[C@@H]1C[C@H](O)C[C@@H](N1)C

InChI 1/C15H31NO/c1-3-4-5-6-7-8-9-10-14-12-15(17)11-13(2)16-14/h13-17H,3-12H2,1-2H3

InChI_3D 1S/C15H31NO/c1-3-4-5-6-7-8-9-10-14-12-15(17)11-13(2)16-14/h13-17H,3-12H2,1-2H3/t13-,14+,15+/m0/s1

AuxInfo 1/0/N:7,6,9,11,13,15,14,12,10,8,1,2,4,5,3,16,17/rA:48cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;;s5;s7;s8;s9;s10;s11;s12;s13s14;s4s5;s3;s1;s1;s2;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;4.2382,10.6515,0;1.4725,3.1448,0;3.8925,9.7132,0;1.8182,4.0831,0;3.5468,8.7748,0;2.1639,5.0215,0;3.2011,7.8365,0;2.5096,5.9598,0;2.8554,6.8982,0;0,2.0104,0;1.1236,-1.3417,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;3.769,10.8244,0;4.7074,10.4787,0;4.4111,11.1207,0;1.9417,2.9719,0;1.0033,3.3177,0;4.3617,9.5403,0;3.4233,9.886,0;2.2874,3.9103,0;1.349,4.256,0;4.016,8.602,0;3.0776,8.9477,0;2.6331,4.8486,0;1.6948,5.1943,0;3.6702,7.6636,0;2.7319,8.0094,0;2.0405,6.1327,0;2.9788,5.787,0;3.3245,6.7253,0;2.3862,7.071,0;0,2.5104,0;.9521,-1.8113,0;

Duplicates ChEBI187060_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187060_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187060_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187060_s0_p0.sdf

Formula	C₁₅H₃₁NO
MW	241.42
InChIKey	TYTDPXWKDACQAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	9
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	3.9573
PSA	32.26
MR	79.9835
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.57156
PM7_Total_Energy_ev	-2744.18833
PM7_Electronic_Energy_ev	-19588.64261
PM7_Dipole_Debye	1.15878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	2.651
PM7_COSMO_Area_square_ang	335.65
PM7_COSMO_Volue_cubic_ang	354.86
PM7_Electron_Affinity_ev	-2.651
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	11.775
PM7_Global_Hardness_ev	5.8875
PM7_Global_Softness_ev	0.16985138004246284
PM7_Chemical_Potential_ev	-3.2365
PM7_Electronigativity_ev	3.2365
PM7_Back_Donation_Energy_ev	-1.471875
PM7_Electrophilicity_ev	0.8895908492569002
OPENEYE_Name	(2~{S},4~{R},6~{R})-2-methyl-6-nonyl-piperidin-4-ol
SMILES	C1C(CC(NC1C)CCCCCCCCC)O
Canonical_SMILES	CCCCCCCCC[C@@H]1C[C@H](O)C[C@@H](N1)C
InChI	1/C15H31NO/c1-3-4-5-6-7-8-9-10-14-12-15(17)11-13(2)16-14/h13-17H,3-12H2,1-2H3
InChI_3D	1S/C15H31NO/c1-3-4-5-6-7-8-9-10-14-12-15(17)11-13(2)16-14/h13-17H,3-12H2,1-2H3/t13-,14+,15+/m0/s1
AuxInfo	1/0/N:7,6,9,11,13,15,14,12,10,8,1,2,4,5,3,16,17/rA:48cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;;s5;s7;s8;s9;s10;s11;s12;s13s14;s4s5;s3;s1;s1;s2;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;4.2382,10.6515,0;1.4725,3.1448,0;3.8925,9.7132,0;1.8182,4.0831,0;3.5468,8.7748,0;2.1639,5.0215,0;3.2011,7.8365,0;2.5096,5.9598,0;2.8554,6.8982,0;0,2.0104,0;1.1236,-1.3417,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;3.769,10.8244,0;4.7074,10.4787,0;4.4111,11.1207,0;1.9417,2.9719,0;1.0033,3.3177,0;4.3617,9.5403,0;3.4233,9.886,0;2.2874,3.9103,0;1.349,4.256,0;4.016,8.602,0;3.0776,8.9477,0;2.6331,4.8486,0;1.6948,5.1943,0;3.6702,7.6636,0;2.7319,8.0094,0;2.0405,6.1327,0;2.9788,5.787,0;3.3245,6.7253,0;2.3862,7.071,0;0,2.5104,0;.9521,-1.8113,0;
Duplicates	ChEBI187060_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187060_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187060_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187060_s0_p0.sdf