CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI116_p0 (20)

Formula C₁₄H₂₁NO

MW 219.33

InChIKey GOWRYACIDZSIHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 2.5323

PSA 23.47

MR 70.9158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.60485

PM7_Total_Energy_ev -2484.75194

PM7_Electronic_Energy_ev -17673.91057

PM7_Dipole_Debye 2.37823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev 0.142

PM7_COSMO_Area_square_ang 255.98

PM7_COSMO_Volue_cubic_ang 296.84

PM7_Electron_Affinity_ev -0.142

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 8.769

PM7_Global_Hardness_ev 4.3845

PM7_Global_Softness_ev 0.22807617744326605

PM7_Chemical_Potential_ev -4.2425

PM7_Electronigativity_ev 4.2425

PM7_Back_Donation_Energy_ev -1.096125

PM7_Electrophilicity_ev 2.052549464020983

OPENEYE_Name (1~{S})-2-[(1~{R},2~{S})-1-methyl-2-piperidyl]-1-phenyl-ethanol

SMILES c1ccc(cc1)C(CC2CCCCN2C)O

Canonical_SMILES CN1CCCC[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

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/t13-,14-/m0/s1

AuxInfo 1/0/N:12,1,2,3,7,8,4,5,9,10,13,6,11,14,15,16/E:(3,4)(7,8)/rA:37cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.5384,.4913,0;5.8963,-.2754,0;6.201,1.4326,0;4.9067,-.0989,0;5.2114,1.6091,0;4.5592,.8443,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;2.5903,1.1954,0;3.5748,1.0198,0;0,2.0104,0;3.3992,.0354,0;7.0306,.4035,0;6.0671,-.7453,0;6.5237,1.8146,0;4.5857,-.4822,0;5.0427,2.0798,0;.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;1.0404,1.9719,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.6781,1.6877,0;2.5025,.7032,0;3.6626,1.5121,0;2.929,-.1347,0;

Duplicates ChEBI116_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI116_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI116_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI116_p0.sdf

Formula	C₁₄H₂₁NO
MW	219.33
InChIKey	GOWRYACIDZSIHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	2.5323
PSA	23.47
MR	70.9158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.60485
PM7_Total_Energy_ev	-2484.75194
PM7_Electronic_Energy_ev	-17673.91057
PM7_Dipole_Debye	2.37823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	0.142
PM7_COSMO_Area_square_ang	255.98
PM7_COSMO_Volue_cubic_ang	296.84
PM7_Electron_Affinity_ev	-0.142
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	8.769
PM7_Global_Hardness_ev	4.3845
PM7_Global_Softness_ev	0.22807617744326605
PM7_Chemical_Potential_ev	-4.2425
PM7_Electronigativity_ev	4.2425
PM7_Back_Donation_Energy_ev	-1.096125
PM7_Electrophilicity_ev	2.052549464020983
OPENEYE_Name	(1~{S})-2-[(1~{R},2~{S})-1-methyl-2-piperidyl]-1-phenyl-ethanol
SMILES	c1ccc(cc1)C(CC2CCCCN2C)O
Canonical_SMILES	CN1CCCC[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
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/t13-,14-/m0/s1
AuxInfo	1/0/N:12,1,2,3,7,8,4,5,9,10,13,6,11,14,15,16/E:(3,4)(7,8)/rA:37cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.5384,.4913,0;5.8963,-.2754,0;6.201,1.4326,0;4.9067,-.0989,0;5.2114,1.6091,0;4.5592,.8443,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;2.5903,1.1954,0;3.5748,1.0198,0;0,2.0104,0;3.3992,.0354,0;7.0306,.4035,0;6.0671,-.7453,0;6.5237,1.8146,0;4.5857,-.4822,0;5.0427,2.0798,0;.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;1.0404,1.9719,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.6781,1.6877,0;2.5025,.7032,0;3.6626,1.5121,0;2.929,-.1347,0;
Duplicates	ChEBI116_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI116_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI116_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI116_p0.sdf