CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100599_s0_p0 (628)

Formula C₂₂H₂₈FNO

MW 341.47

InChIKey CXYXHYOECWGCQT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

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 4.94

logP 4.5319

PSA 23.47

MR 104.975

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.54872

PM7_Total_Energy_ev -4027.34154

PM7_Electronic_Energy_ev -31925.41266

PM7_Dipole_Debye 4.33654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 384.52

PM7_COSMO_Volue_cubic_ang 452.13

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -4.3955

PM7_Electronigativity_ev 4.3955

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 2.2395294134693406

OPENEYE_Name (1~{S})-4-(4-benzyl-1-piperidyl)-1-(4-fluorophenyl)butan-1-ol

SMILES c1ccc(cc1)CC2CCN(CC2)CCCC(c3ccc(cc3)F)O

Canonical_SMILES Fc1ccc(cc1)[C@H](CCCN1CC[C@H](CC1)Cc1ccccc1)O

InChI 1/C22H28FNO/c23-21-10-8-20(9-11-21)22(25)7-4-14-24-15-12-19(13-16-24)17-18-5-2-1-3-6-18/h1-3,5-6,8-11,19,22,25H,4,7,12-17H2

InChI_3D 1S/C22H28FNO/c23-21-10-8-20(9-11-21)22(25)7-4-14-24-15-12-19(13-16-24)17-18-5-2-1-3-6-18/h1-3,5-6,8-11,19,22,25H,4,7,12-17H2/t22-/m0/s1

AuxInfo 1/0/N:1,2,3,19,4,5,20,6,7,8,9,13,14,21,15,16,18,10,17,11,12,22,25,23,24/E:(2,3)(5,6)(8,9)(10,11)(12,13)(15,16)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;s10s17;;s19;s19;s11s20;s15s16s21;s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-.8675,7.5079,0;.8675,7.5079,0;-.8675,8.5131,0;.8675,8.5131,0;1.7656,-2.1083,0;0,7.0104,0;0,9.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;0,2.0104,0;1,6.0104,0;0,10.0208,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.3002,7.2573,0;1.3001,7.2573,0;-1.3012,8.7618,0;1.3012,8.7618,0;-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;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,6.0104,0;1.25,5.5774,0;

Duplicates CHEMBL100599_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100599_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100599_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100599_s0_p0.sdf

Formula	C₂₂H₂₈FNO
MW	341.47
InChIKey	CXYXHYOECWGCQT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
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	4.94
logP	4.5319
PSA	23.47
MR	104.975
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.54872
PM7_Total_Energy_ev	-4027.34154
PM7_Electronic_Energy_ev	-31925.41266
PM7_Dipole_Debye	4.33654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	384.52
PM7_COSMO_Volue_cubic_ang	452.13
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-4.3955
PM7_Electronigativity_ev	4.3955
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	2.2395294134693406
OPENEYE_Name	(1~{S})-4-(4-benzyl-1-piperidyl)-1-(4-fluorophenyl)butan-1-ol
SMILES	c1ccc(cc1)CC2CCN(CC2)CCCC(c3ccc(cc3)F)O
Canonical_SMILES	Fc1ccc(cc1)[C@H](CCCN1CC[C@H](CC1)Cc1ccccc1)O
InChI	1/C22H28FNO/c23-21-10-8-20(9-11-21)22(25)7-4-14-24-15-12-19(13-16-24)17-18-5-2-1-3-6-18/h1-3,5-6,8-11,19,22,25H,4,7,12-17H2
InChI_3D	1S/C22H28FNO/c23-21-10-8-20(9-11-21)22(25)7-4-14-24-15-12-19(13-16-24)17-18-5-2-1-3-6-18/h1-3,5-6,8-11,19,22,25H,4,7,12-17H2/t22-/m0/s1
AuxInfo	1/0/N:1,2,3,19,4,5,20,6,7,8,9,13,14,21,15,16,18,10,17,11,12,22,25,23,24/E:(2,3)(5,6)(8,9)(10,11)(12,13)(15,16)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;s10s17;;s19;s19;s11s20;s15s16s21;s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-.8675,7.5079,0;.8675,7.5079,0;-.8675,8.5131,0;.8675,8.5131,0;1.7656,-2.1083,0;0,7.0104,0;0,9.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;0,2.0104,0;1,6.0104,0;0,10.0208,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.3002,7.2573,0;1.3001,7.2573,0;-1.3012,8.7618,0;1.3012,8.7618,0;-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;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,6.0104,0;1.25,5.5774,0;
Duplicates	CHEMBL100599_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100599_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100599_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100599_s0_p0.sdf