CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI116_p7 (21)

Formula C₁₄H₂₂NO

MW 220.33

InChIKey GOWRYACIDZSIHI-RJKNDMFZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 2.7465

PSA 24.67

MR 71.8785

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.67948

PM7_Total_Energy_ev -2491.89095

PM7_Electronic_Energy_ev -18040.12503

PM7_Dipole_Debye 8.19578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.756

PM7_LUMO_Energy_ev -3.69

PM7_COSMO_Area_square_ang 259.05

PM7_COSMO_Volue_cubic_ang 302.47

PM7_Electron_Affinity_ev 3.69

PM7_Ionization_Energy_ev 12.756

PM7_Energy_Gap_ev 9.066

PM7_Global_Hardness_ev 4.533

PM7_Global_Softness_ev 0.22060445621001545

PM7_Chemical_Potential_ev -8.223

PM7_Electronigativity_ev 8.223

PM7_Back_Donation_Energy_ev -1.13325

PM7_Electrophilicity_ev 7.458386168100596

OPENEYE_Name (1~{S})-2-[(1~{R},2~{S})-1-methylpiperidin-1-ium-2-yl]-1-phenyl-ethanol

SMILES c1ccc(cc1)C(CC2CCCC[NH+]2C)O

Canonical_SMILES C[N@@H+]1CCCC[C@H]1C[C@@H](c1ccccc1)O

InChI 1/C14H21NO/c1-15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/p+1/fC14H22NO/h15H/q+1

InChI_3D 1S/C14H21NO/c1-15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/p+1/t13-,14-/m0/s1

AuxInfo 1/1/N:12,1,2,3,7,8,4,5,9,10,13,6,11,14,15,16/E:(3,4)(7,8)/F:m/E:m/rA:38cCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;;s11;s6s13;s10s11s12;s14;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s16;s15;/rC:2.859,6.9079,0;3.501,6.1412,0;1.8729,6.741,0;3.1535,5.198,0;1.5254,5.7978,0;2.1639,5.0215,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.4725,3.1448,0;1.8182,4.0831,0;0,2.0104,0;2.7566,3.7374,0;3.0318,7.3771,0;3.9936,6.2268,0;1.5536,7.1257,0;3.4745,4.8146,0;1.0324,5.7143,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.0033,3.3177,0;1.9417,2.9719,0;1.349,4.256,0;2.8414,3.2447,0;.3221,2.3928,0;

Duplicates ChEBI116_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI116_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI116_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI116_p7.sdf

Formula	C₁₄H₂₂NO
MW	220.33
InChIKey	GOWRYACIDZSIHI-RJKNDMFZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	2.7465
PSA	24.67
MR	71.8785
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.67948
PM7_Total_Energy_ev	-2491.89095
PM7_Electronic_Energy_ev	-18040.12503
PM7_Dipole_Debye	8.19578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.756
PM7_LUMO_Energy_ev	-3.69
PM7_COSMO_Area_square_ang	259.05
PM7_COSMO_Volue_cubic_ang	302.47
PM7_Electron_Affinity_ev	3.69
PM7_Ionization_Energy_ev	12.756
PM7_Energy_Gap_ev	9.066
PM7_Global_Hardness_ev	4.533
PM7_Global_Softness_ev	0.22060445621001545
PM7_Chemical_Potential_ev	-8.223
PM7_Electronigativity_ev	8.223
PM7_Back_Donation_Energy_ev	-1.13325
PM7_Electrophilicity_ev	7.458386168100596
OPENEYE_Name	(1~{S})-2-[(1~{R},2~{S})-1-methylpiperidin-1-ium-2-yl]-1-phenyl-ethanol
SMILES	c1ccc(cc1)C(CC2CCCC[NH+]2C)O
Canonical_SMILES	C[N@@H+]1CCCC[C@H]1C[C@@H](c1ccccc1)O
InChI	1/C14H21NO/c1-15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/p+1/fC14H22NO/h15H/q+1
InChI_3D	1S/C14H21NO/c1-15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/p+1/t13-,14-/m0/s1
AuxInfo	1/1/N:12,1,2,3,7,8,4,5,9,10,13,6,11,14,15,16/E:(3,4)(7,8)/F:m/E:m/rA:38cCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;;s11;s6s13;s10s11s12;s14;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s16;s15;/rC:2.859,6.9079,0;3.501,6.1412,0;1.8729,6.741,0;3.1535,5.198,0;1.5254,5.7978,0;2.1639,5.0215,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.4725,3.1448,0;1.8182,4.0831,0;0,2.0104,0;2.7566,3.7374,0;3.0318,7.3771,0;3.9936,6.2268,0;1.5536,7.1257,0;3.4745,4.8146,0;1.0324,5.7143,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.0033,3.3177,0;1.9417,2.9719,0;1.349,4.256,0;2.8414,3.2447,0;.3221,2.3928,0;
Duplicates	ChEBI116_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI116_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI116_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI116_p7.sdf