CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31982_m1_s0_p0 (9950)

Formula C₁₆H₂₀N₂O₂

MW 272.35

InChIKey XKFIQZCHJUUSBA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 2.7988

PSA 49.5

MR 81.6058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.13255

PM7_Total_Energy_ev -3195.96644

PM7_Electronic_Energy_ev -22254.56393

PM7_Dipole_Debye 2.74834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 314.22

PM7_COSMO_Volue_cubic_ang 341.28

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 2.9211629385678886

OPENEYE_Name (1~{S})-1-(5-phenylisoxazol-3-yl)-2-(1-piperidyl)ethanol

SMILES c1ccc(cc1)c2cc(no2)C(CN3CCCCC3)O

Canonical_SMILES O[C@H](c1noc(c1)c1ccccc1)CN1CCCCC1

InChI 1/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2

InChI_3D 1S/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2/t15-/m0/s1

AuxInfo 1/0/N:1,10,2,3,11,12,4,5,13,14,6,15,7,9,16,8,17,18,20,19/E:(3,4)(5,6)(7,8)(9,10)/rA:40cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;;s10;s10;s11;s12;;s9s15;d9;s13s14s15;s8s17;s16;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s20;/rC:-2.274,8.9812,0;-1.2799,9.0903,0;-2.6819,8.0682,0;-.6878,8.278,0;-2.0898,7.2559,0;-.8109,5.5981,0;-1.0897,7.3567,0;-.5006,6.5486,0;0,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,4.0104,0;.811,5.5981,0;0,2.0104,0;.4998,6.5533,0;1,4.0104,0;-2.5686,9.3853,0;-1.078,9.5477,0;-3.1792,8.0158,0;-.1908,8.3325,0;-2.2937,6.7994,0;-1.2865,5.4436,0;.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;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;1.25,4.4434,0;

Duplicates ChEBI31982_m1_s0_p0;ChEBI31982_m3_s0_p0;ChEBI135126_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31982_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31982_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31982_m1_s0_p0.sdf

Formula	C₁₆H₂₀N₂O₂
MW	272.35
InChIKey	XKFIQZCHJUUSBA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	2.7988
PSA	49.5
MR	81.6058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.13255
PM7_Total_Energy_ev	-3195.96644
PM7_Electronic_Energy_ev	-22254.56393
PM7_Dipole_Debye	2.74834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	314.22
PM7_COSMO_Volue_cubic_ang	341.28
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	2.9211629385678886
OPENEYE_Name	(1~{S})-1-(5-phenylisoxazol-3-yl)-2-(1-piperidyl)ethanol
SMILES	c1ccc(cc1)c2cc(no2)C(CN3CCCCC3)O
Canonical_SMILES	O[C@H](c1noc(c1)c1ccccc1)CN1CCCCC1
InChI	1/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2
InChI_3D	1S/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2/t15-/m0/s1
AuxInfo	1/0/N:1,10,2,3,11,12,4,5,13,14,6,15,7,9,16,8,17,18,20,19/E:(3,4)(5,6)(7,8)(9,10)/rA:40cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;;s10;s10;s11;s12;;s9s15;d9;s13s14s15;s8s17;s16;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s20;/rC:-2.274,8.9812,0;-1.2799,9.0903,0;-2.6819,8.0682,0;-.6878,8.278,0;-2.0898,7.2559,0;-.8109,5.5981,0;-1.0897,7.3567,0;-.5006,6.5486,0;0,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,4.0104,0;.811,5.5981,0;0,2.0104,0;.4998,6.5533,0;1,4.0104,0;-2.5686,9.3853,0;-1.078,9.5477,0;-3.1792,8.0158,0;-.1908,8.3325,0;-2.2937,6.7994,0;-1.2865,5.4436,0;.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;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;1.25,4.4434,0;
Duplicates	ChEBI31982_m1_s0_p0;ChEBI31982_m3_s0_p0;ChEBI135126_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31982_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31982_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31982_m1_s0_p0.sdf