CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100599_s0_p7 (629)

Formula C₂₂H₂₉FNO

MW 342.48

InChIKey CXYXHYOECWGCQT-ATIQJQRWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 4.7461

PSA 24.67

MR 105.938

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.46766

PM7_Total_Energy_ev -4034.88161

PM7_Electronic_Energy_ev -32461.97126

PM7_Dipole_Debye 10.42489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.891

PM7_LUMO_Energy_ev -3.627

PM7_COSMO_Area_square_ang 384.54

PM7_COSMO_Volue_cubic_ang 454.63

PM7_Electron_Affinity_ev 3.627

PM7_Ionization_Energy_ev 11.891

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -7.759

PM7_Electronigativity_ev 7.759

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 7.2848597531461765

OPENEYE_Name (1~{S})-4-(4-benzylpiperidin-1-ium-1-yl)-1-(4-fluorophenyl)butan-1-ol

SMILES c1ccc(cc1)CC2CC[NH+](CC2)CCCC(c3ccc(cc3)F)O

Canonical_SMILES Fc1ccc(cc1)[C@H](CCC[N@@H+]1CC[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/p+1/fC22H29FNO/h24H/q+1

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/p+1/t22-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-4.6887,6.2294,0;-3.3618,7.3473,0;-5.3363,6.9982,0;-4.0094,8.116,0;1.7656,-2.1083,0;-3.7047,6.4079,0;-5,7.9454,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;0,2.0104,0;-2.2956,6.2874,0;-5.6443,8.7102,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-4.8581,5.759,0;-2.8694,7.4344,0;-5.8283,6.9089,0;-3.8379,8.5857,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-1.8254,6.1173,0;.3221,2.3928,0;

Duplicates CHEMBL100599_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100599_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100599_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100599_s0_p7.sdf

Formula	C₂₂H₂₉FNO
MW	342.48
InChIKey	CXYXHYOECWGCQT-ATIQJQRWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	4.7461
PSA	24.67
MR	105.938
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.46766
PM7_Total_Energy_ev	-4034.88161
PM7_Electronic_Energy_ev	-32461.97126
PM7_Dipole_Debye	10.42489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.891
PM7_LUMO_Energy_ev	-3.627
PM7_COSMO_Area_square_ang	384.54
PM7_COSMO_Volue_cubic_ang	454.63
PM7_Electron_Affinity_ev	3.627
PM7_Ionization_Energy_ev	11.891
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-7.759
PM7_Electronigativity_ev	7.759
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	7.2848597531461765
OPENEYE_Name	(1~{S})-4-(4-benzylpiperidin-1-ium-1-yl)-1-(4-fluorophenyl)butan-1-ol
SMILES	c1ccc(cc1)CC2CC[NH+](CC2)CCCC(c3ccc(cc3)F)O
Canonical_SMILES	Fc1ccc(cc1)[C@H](CCC[N@@H+]1CC[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/p+1/fC22H29FNO/h24H/q+1
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/p+1/t22-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-4.6887,6.2294,0;-3.3618,7.3473,0;-5.3363,6.9982,0;-4.0094,8.116,0;1.7656,-2.1083,0;-3.7047,6.4079,0;-5,7.9454,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;0,2.0104,0;-2.2956,6.2874,0;-5.6443,8.7102,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-4.8581,5.759,0;-2.8694,7.4344,0;-5.8283,6.9089,0;-3.8379,8.5857,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.4428,5.321,0;-1.8254,6.1173,0;.3221,2.3928,0;
Duplicates	CHEMBL100599_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100599_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100599_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100599_s0_p7.sdf