CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187385_p7 (101813)

Formula C₁₈H₂₁FNO₃

MW 318.37

InChIKey VJMXXTJAPJRAQL-IATUQLRFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 3.552

PSA 66.3

MR 91.0254

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.95469

PM7_Total_Energy_ev -4024.94331

PM7_Electronic_Energy_ev -29322.0829

PM7_Dipole_Debye 19.60069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.8

PM7_LUMO_Energy_ev -3.801

PM7_COSMO_Area_square_ang 331.66

PM7_COSMO_Volue_cubic_ang 382.31

PM7_Electron_Affinity_ev 3.801

PM7_Ionization_Energy_ev 10.8

PM7_Energy_Gap_ev 6.999

PM7_Global_Hardness_ev 3.4995

PM7_Global_Softness_ev 0.2857551078725532

PM7_Chemical_Potential_ev -7.3005

PM7_Electronigativity_ev 7.3005

PM7_Back_Donation_Energy_ev -0.874875

PM7_Electrophilicity_ev 7.614987891127304

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

SMILES c1cc(ccc1C2CC[NH2+]CC2COc3ccc(c(c3)O)O)F

Canonical_SMILES Fc1ccc(cc1)[C@@H]1CC[NH2+]C[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/p+1/fC18H21FNO3/h20H/q+1

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/p+1/t13-,16-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-.3221,2.3928,0;5.4465,4.8174,0;3.1465,4.8661,0;.3221,2.3928,0;

Duplicates ChEBI187385_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187385_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187385_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187385_p7.sdf

Formula	C₁₈H₂₁FNO₃
MW	318.37
InChIKey	VJMXXTJAPJRAQL-IATUQLRFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	3.552
PSA	66.3
MR	91.0254
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.95469
PM7_Total_Energy_ev	-4024.94331
PM7_Electronic_Energy_ev	-29322.0829
PM7_Dipole_Debye	19.60069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.8
PM7_LUMO_Energy_ev	-3.801
PM7_COSMO_Area_square_ang	331.66
PM7_COSMO_Volue_cubic_ang	382.31
PM7_Electron_Affinity_ev	3.801
PM7_Ionization_Energy_ev	10.8
PM7_Energy_Gap_ev	6.999
PM7_Global_Hardness_ev	3.4995
PM7_Global_Softness_ev	0.2857551078725532
PM7_Chemical_Potential_ev	-7.3005
PM7_Electronigativity_ev	7.3005
PM7_Back_Donation_Energy_ev	-0.874875
PM7_Electrophilicity_ev	7.614987891127304
OPENEYE_Name	4-[[(3~{S},4~{R})-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methoxy]benzene-1,2-diol
SMILES	c1cc(ccc1C2CC[NH2+]CC2COc3ccc(c(c3)O)O)F
Canonical_SMILES	Fc1ccc(cc1)[C@@H]1CC[NH2+]C[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/p+1/fC18H21FNO3/h20H/q+1
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/p+1/t13-,16-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-.3221,2.3928,0;5.4465,4.8174,0;3.1465,4.8661,0;.3221,2.3928,0;
Duplicates	ChEBI187385_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187385_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187385_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187385_p7.sdf