CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187385_p0 (101812)

Formula C₁₈H₂₀FNO₃

MW 317.36

InChIKey VJMXXTJAPJRAQL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 3.3378

PSA 61.72

MR 90.0627

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.92541

PM7_Total_Energy_ev -4018.0777

PM7_Electronic_Energy_ev -28962.60373

PM7_Dipole_Debye 2.92967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 329.04

PM7_COSMO_Volue_cubic_ang 378.66

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 8.395

PM7_Global_Hardness_ev 4.1975

PM7_Global_Softness_ev 0.23823704586063132

PM7_Chemical_Potential_ev -4.4185

PM7_Electronigativity_ev 4.4185

PM7_Back_Donation_Energy_ev -1.049375

PM7_Electrophilicity_ev 2.3255678677784397

OPENEYE_Name 4-[[(3~{S},4~{R})-4-(4-fluorophenyl)-3-piperidyl]methoxy]benzene-1,2-diol

SMILES c1cc(ccc1C2CCNCC2COc3ccc(c(c3)O)O)F

Canonical_SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc(c(c1)O)O

InChI 1/C18H20FNO3/c19-14-3-1-12(2-4-14)16-7-8-20-10-13(16)11-23-15-5-6-17(21)18(22)9-15/h1-6,9,13,16,20-22H,7-8,10-11H2

InChI_3D 1S/C18H20FNO3/c19-14-3-1-12(2-4-14)16-7-8-20-10-13(16)11-23-15-5-6-17(21)18(22)9-15/h1-6,9,13,16,20-22H,7-8,10-11H2/t13-,16-/m0/s1

AuxInfo 1/0/N:1,2,5,6,3,4,13,14,7,15,18,8,17,12,9,16,10,11,23,19,20,21,22/E:(1,2)(3,4)/rA:43cCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s7d10;s5d6;;s13;;s8s13;s15s16;s17;s14s15;s10;s11;s9s18;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s21;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;4.9039,2.0859,0;5.2509,3.0238,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;3.2748,2.6834,0;-1.1236,-1.3417,0;3.9191,1.9118,0;4.6066,3.7954,0;3.6153,3.6291,0;-2.4144,-2.883,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;2.5912,.7997,0;0,2.0104,0;4.9537,4.7332,0;2.9744,4.3967,0;3.5762,.9724,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;5.2243,1.7021,0;5.7436,3.1087,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;2.7825,2.5963,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;2.6776,.3072,0;2.5049,1.2922,0;0,2.5104,0;5.4465,4.8174,0;3.1465,4.8661,0;

Duplicates ChEBI187385_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187385_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187385_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187385_p0.sdf

Formula	C₁₈H₂₀FNO₃
MW	317.36
InChIKey	VJMXXTJAPJRAQL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	3.3378
PSA	61.72
MR	90.0627
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.92541
PM7_Total_Energy_ev	-4018.0777
PM7_Electronic_Energy_ev	-28962.60373
PM7_Dipole_Debye	2.92967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	329.04
PM7_COSMO_Volue_cubic_ang	378.66
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	8.395
PM7_Global_Hardness_ev	4.1975
PM7_Global_Softness_ev	0.23823704586063132
PM7_Chemical_Potential_ev	-4.4185
PM7_Electronigativity_ev	4.4185
PM7_Back_Donation_Energy_ev	-1.049375
PM7_Electrophilicity_ev	2.3255678677784397
OPENEYE_Name	4-[[(3~{S},4~{R})-4-(4-fluorophenyl)-3-piperidyl]methoxy]benzene-1,2-diol
SMILES	c1cc(ccc1C2CCNCC2COc3ccc(c(c3)O)O)F
Canonical_SMILES	Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc(c(c1)O)O
InChI	1/C18H20FNO3/c19-14-3-1-12(2-4-14)16-7-8-20-10-13(16)11-23-15-5-6-17(21)18(22)9-15/h1-6,9,13,16,20-22H,7-8,10-11H2
InChI_3D	1S/C18H20FNO3/c19-14-3-1-12(2-4-14)16-7-8-20-10-13(16)11-23-15-5-6-17(21)18(22)9-15/h1-6,9,13,16,20-22H,7-8,10-11H2/t13-,16-/m0/s1
AuxInfo	1/0/N:1,2,5,6,3,4,13,14,7,15,18,8,17,12,9,16,10,11,23,19,20,21,22/E:(1,2)(3,4)/rA:43cCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s7d10;s5d6;;s13;;s8s13;s15s16;s17;s14s15;s10;s11;s9s18;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s21;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;4.9039,2.0859,0;5.2509,3.0238,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;3.2748,2.6834,0;-1.1236,-1.3417,0;3.9191,1.9118,0;4.6066,3.7954,0;3.6153,3.6291,0;-2.4144,-2.883,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;2.5912,.7997,0;0,2.0104,0;4.9537,4.7332,0;2.9744,4.3967,0;3.5762,.9724,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;5.2243,1.7021,0;5.7436,3.1087,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;2.7825,2.5963,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;2.6776,.3072,0;2.5049,1.2922,0;0,2.5104,0;5.4465,4.8174,0;3.1465,4.8661,0;
Duplicates	ChEBI187385_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187385_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187385_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187385_p0.sdf