CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177583_s0_p0 (93843)

Formula C₂₁H₂₅ClFNO₂

MW 377.89

InChIKey WNZBBTJFOIOEMP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 4.2142

PSA 43.7

MR 106.223

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.73807

PM7_Total_Energy_ev -4426.2607

PM7_Electronic_Energy_ev -32876.35575

PM7_Dipole_Debye 1.61678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 402.51

PM7_COSMO_Volue_cubic_ang 454.83

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.561111863488624

OPENEYE_Name 4-(4-chlorophenyl)-1-[(4~{R})-4-(4-fluorophenyl)-4-hydroxy-butyl]piperidin-4-ol

SMILES c1cc(ccc1C2(CCN(CC2)CCCC(c3ccc(cc3)F)O)O)Cl

Canonical_SMILES Fc1ccc(cc1)[C@@H](CCCN1CC[C@](CC1)(O)c1ccc(cc1)Cl)O

InChI 1/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2

InChI_3D 1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/t20-/m1/s1

AuxInfo 1/0/N:18,19,3,4,1,2,7,8,5,6,13,14,20,15,16,10,9,12,11,21,17,26,25,22,24,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;;s18;s18;s10s19;s15s16s20;s17;s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s23;s24;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;-.8675,7.5079,0;.8675,7.5079,0;-.8675,8.5131,0;.8675,8.5131,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;0,7.0104,0;0,9.0208,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;0,2.0104,0;-1.1236,-1.3417,0;1,6.0104,0;0,10.0208,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;-1.3002,7.2573,0;1.3001,7.2573,0;-1.3012,8.7618,0;1.3012,8.7618,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;.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;-1.6161,-1.2553,0;1.25,5.5774,0;

Duplicates ChEBI177583_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177583_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177583_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177583_s0_p0.sdf

Formula	C₂₁H₂₅ClFNO₂
MW	377.89
InChIKey	WNZBBTJFOIOEMP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	4.2142
PSA	43.7
MR	106.223
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.73807
PM7_Total_Energy_ev	-4426.2607
PM7_Electronic_Energy_ev	-32876.35575
PM7_Dipole_Debye	1.61678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	402.51
PM7_COSMO_Volue_cubic_ang	454.83
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.561111863488624
OPENEYE_Name	4-(4-chlorophenyl)-1-[(4~{R})-4-(4-fluorophenyl)-4-hydroxy-butyl]piperidin-4-ol
SMILES	c1cc(ccc1C2(CCN(CC2)CCCC(c3ccc(cc3)F)O)O)Cl
Canonical_SMILES	Fc1ccc(cc1)[C@@H](CCCN1CC[C@](CC1)(O)c1ccc(cc1)Cl)O
InChI	1/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2
InChI_3D	1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/t20-/m1/s1
AuxInfo	1/0/N:18,19,3,4,1,2,7,8,5,6,13,14,20,15,16,10,9,12,11,21,17,26,25,22,24,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;;s18;s18;s10s19;s15s16s20;s17;s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s23;s24;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;-.8675,7.5079,0;.8675,7.5079,0;-.8675,8.5131,0;.8675,8.5131,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;0,7.0104,0;0,9.0208,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;0,2.0104,0;-1.1236,-1.3417,0;1,6.0104,0;0,10.0208,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;-1.3002,7.2573,0;1.3001,7.2573,0;-1.3012,8.7618,0;1.3012,8.7618,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;.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;-1.6161,-1.2553,0;1.25,5.5774,0;
Duplicates	ChEBI177583_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177583_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177583_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177583_s0_p0.sdf