CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12869_s0_p7 (10636)

Formula C₂₀H₂₄ClFNO

MW 348.87

InChIKey GGUSQTSTQSHJAH-LKOLBRBXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

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 4.56

logP 4.6193

PSA 24.67

MR 101.334

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.91033

PM7_Total_Energy_ev -3988.46971

PM7_Electronic_Energy_ev -29486.34974

PM7_Dipole_Debye 5.14217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.945

PM7_LUMO_Energy_ev -3.717

PM7_COSMO_Area_square_ang 375.33

PM7_COSMO_Volue_cubic_ang 427.88

PM7_Electron_Affinity_ev 3.717

PM7_Ionization_Energy_ev 11.945

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -7.831

PM7_Electronigativity_ev 7.831

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 7.453155201750121

OPENEYE_Name (1~{R})-1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]ethanol

SMILES c1cc(ccc1CC2CC[NH+](CC2)CC(c3ccc(cc3)Cl)O)F

Canonical_SMILES Fc1ccc(cc1)C[C@@H]1CC[N@H+](CC1)C[C@@H](c1ccc(cc1)Cl)O

InChI 1/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2/p+1/fC20H24ClFNO/h23H/q+1

InChI_3D 1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2/p+1/t20-/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,13,14,15,16,18,19,9,17,10,12,11,20,24,23,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCN+OFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;s9s17;;s10s19;s15s16s19;s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s22;s21;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;-3.4001,4.6999,0;-2.0732,5.8177,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-4.0477,5.4686,0;-2.7208,6.5865,0;1.7656,-2.1083,0;-2.4161,4.8783,0;3.0564,-3.6496,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-1.007,4.7578,0;3.6984,-4.4163,0;-4.3557,7.1806,0;2.9209,-1.4628,0;.9273,-3.1324,0;-3.5695,4.2294,0;-1.5808,5.9048,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-4.5397,5.3794,0;-2.5494,7.0562,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-.5368,4.5877,0;.3221,2.3928,0;

Duplicates DB12869_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12869_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12869_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12869_s0_p7.sdf

Formula	C₂₀H₂₄ClFNO
MW	348.87
InChIKey	GGUSQTSTQSHJAH-LKOLBRBXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
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	4.56
logP	4.6193
PSA	24.67
MR	101.334
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.91033
PM7_Total_Energy_ev	-3988.46971
PM7_Electronic_Energy_ev	-29486.34974
PM7_Dipole_Debye	5.14217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.945
PM7_LUMO_Energy_ev	-3.717
PM7_COSMO_Area_square_ang	375.33
PM7_COSMO_Volue_cubic_ang	427.88
PM7_Electron_Affinity_ev	3.717
PM7_Ionization_Energy_ev	11.945
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-7.831
PM7_Electronigativity_ev	7.831
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	7.453155201750121
OPENEYE_Name	(1~{R})-1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]ethanol
SMILES	c1cc(ccc1CC2CC[NH+](CC2)CC(c3ccc(cc3)Cl)O)F
Canonical_SMILES	Fc1ccc(cc1)C[C@@H]1CC[N@H+](CC1)C[C@@H](c1ccc(cc1)Cl)O
InChI	1/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2/p+1/fC20H24ClFNO/h23H/q+1
InChI_3D	1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2/p+1/t20-/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,13,14,15,16,18,19,9,17,10,12,11,20,24,23,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCN+OFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;s9s17;;s10s19;s15s16s19;s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s22;s21;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;-3.4001,4.6999,0;-2.0732,5.8177,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-4.0477,5.4686,0;-2.7208,6.5865,0;1.7656,-2.1083,0;-2.4161,4.8783,0;3.0564,-3.6496,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-1.007,4.7578,0;3.6984,-4.4163,0;-4.3557,7.1806,0;2.9209,-1.4628,0;.9273,-3.1324,0;-3.5695,4.2294,0;-1.5808,5.9048,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-4.5397,5.3794,0;-2.5494,7.0562,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-.5368,4.5877,0;.3221,2.3928,0;
Duplicates	DB12869_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12869_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12869_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12869_s0_p7.sdf