CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187060_s0_p7 (101513)

Formula C₁₅H₃₂NO

MW 242.42

InChIKey TYTDPXWKDACQAX-DQZASCSNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 9

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.1715

PSA 36.84

MR 80.9462

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.31767

PM7_Total_Energy_ev -2751.39759

PM7_Electronic_Energy_ev -19957.58524

PM7_Dipole_Debye 12.62703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.789

PM7_LUMO_Energy_ev -3.551

PM7_COSMO_Area_square_ang 336.33

PM7_COSMO_Volue_cubic_ang 357.31

PM7_Electron_Affinity_ev 3.551

PM7_Ionization_Energy_ev 12.789

PM7_Energy_Gap_ev 9.238

PM7_Global_Hardness_ev 4.619

PM7_Global_Softness_ev 0.21649707728945658

PM7_Chemical_Potential_ev -8.17

PM7_Electronigativity_ev 8.17

PM7_Back_Donation_Energy_ev -1.15475

PM7_Electrophilicity_ev 7.225470881143105

OPENEYE_Name (2~{S},4~{R},6~{R})-2-methyl-6-nonyl-piperidin-1-ium-4-ol

SMILES C1C(CC([NH2+]C1C)CCCCCCCCC)O

Canonical_SMILES CCCCCCCCC[C@@H]1C[C@H](O)C[C@@H]([NH2+]1)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/p+1/fC15H32NO/h16H/q+1

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/p+1/t13-,14+,15+/m0/s1

AuxInfo 1/1/N:7,6,9,11,13,15,14,12,10,8,1,2,4,5,3,16,17/F:m/rA:49cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-.3221,2.3928,0;.9521,-1.8113,0;.3221,2.3928,0;

Duplicates ChEBI187060_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187060_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187060_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187060_s0_p7.sdf

Formula	C₁₅H₃₂NO
MW	242.42
InChIKey	TYTDPXWKDACQAX-DQZASCSNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	9
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.1715
PSA	36.84
MR	80.9462
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.31767
PM7_Total_Energy_ev	-2751.39759
PM7_Electronic_Energy_ev	-19957.58524
PM7_Dipole_Debye	12.62703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.789
PM7_LUMO_Energy_ev	-3.551
PM7_COSMO_Area_square_ang	336.33
PM7_COSMO_Volue_cubic_ang	357.31
PM7_Electron_Affinity_ev	3.551
PM7_Ionization_Energy_ev	12.789
PM7_Energy_Gap_ev	9.238
PM7_Global_Hardness_ev	4.619
PM7_Global_Softness_ev	0.21649707728945658
PM7_Chemical_Potential_ev	-8.17
PM7_Electronigativity_ev	8.17
PM7_Back_Donation_Energy_ev	-1.15475
PM7_Electrophilicity_ev	7.225470881143105
OPENEYE_Name	(2~{S},4~{R},6~{R})-2-methyl-6-nonyl-piperidin-1-ium-4-ol
SMILES	C1C(CC([NH2+]C1C)CCCCCCCCC)O
Canonical_SMILES	CCCCCCCCC[C@@H]1C[C@H](O)C[C@@H]([NH2+]1)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/p+1/fC15H32NO/h16H/q+1
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/p+1/t13-,14+,15+/m0/s1
AuxInfo	1/1/N:7,6,9,11,13,15,14,12,10,8,1,2,4,5,3,16,17/F:m/rA:49cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-.3221,2.3928,0;.9521,-1.8113,0;.3221,2.3928,0;
Duplicates	ChEBI187060_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187060_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187060_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187060_s0_p7.sdf