CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104515_s0_p0 (4697)

Formula C₂₁H₂₇FN₂O₂

MW 358.46

InChIKey LCZRXFYSMJIDQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.473

PSA 35.94

MR 109.222

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.59159

PM7_Total_Energy_ev -4371.3006

PM7_Electronic_Energy_ev -34911.12417

PM7_Dipole_Debye 5.39631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.083

PM7_LUMO_Energy_ev -0.121

PM7_COSMO_Area_square_ang 384.03

PM7_COSMO_Volue_cubic_ang 456.07

PM7_Electron_Affinity_ev 0.121

PM7_Ionization_Energy_ev 8.083

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -4.102

PM7_Electronigativity_ev 4.102

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 2.113338859583019

OPENEYE_Name (1~{S})-1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-ol

SMILES c1ccc(c(c1)N2CCN(CC2)CCCC(c3ccc(cc3)F)O)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCC[C@@H](c1ccc(cc1)F)O

InChI 1/C21H27FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11,20,25H,4,6,12-16H2,1H3

InChI_3D 1S/C21H27FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11,20,25H,4,6,12-16H2,1H3/t20-/m0/s1

AuxInfo 1/0/N:17,1,2,18,5,19,6,3,4,7,8,20,15,16,13,14,9,12,10,21,11,26,23,22,24,25/E:(8,9)(10,11)(13,14)(15,16)/rA:53cCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s13;s14;;;s18;s18;s9s19;s10s13s14;s15s16s20;s21;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-.0001,7.0101,0;1.7349,7.0101,0;1.7394,-1.9976,0;.0043,-3.0027,0;-.0001,8.0153,0;1.7349,8.0153,0;.8674,6.5126,0;.8674,-1.4976,0;-.0046,-1.9976,0;.8674,8.523,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.8674,5.5126,0;-.8721,-1.5002,0;.8674,9.523,0;2.1732,-3.2464,0;.8785,-4.0027,0;-.4327,6.7595,0;2.1676,6.7595,0;2.172,-1.747,0;-.4272,-3.2553,0;-.4338,8.264,0;2.1686,8.264,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,5.5126,0;2.1174,5.0796,0;

Duplicates CHEMBL104515_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104515_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104515_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104515_s0_p0.sdf

Formula	C₂₁H₂₇FN₂O₂
MW	358.46
InChIKey	LCZRXFYSMJIDQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.473
PSA	35.94
MR	109.222
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.59159
PM7_Total_Energy_ev	-4371.3006
PM7_Electronic_Energy_ev	-34911.12417
PM7_Dipole_Debye	5.39631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.083
PM7_LUMO_Energy_ev	-0.121
PM7_COSMO_Area_square_ang	384.03
PM7_COSMO_Volue_cubic_ang	456.07
PM7_Electron_Affinity_ev	0.121
PM7_Ionization_Energy_ev	8.083
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-4.102
PM7_Electronigativity_ev	4.102
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	2.113338859583019
OPENEYE_Name	(1~{S})-1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-ol
SMILES	c1ccc(c(c1)N2CCN(CC2)CCCC(c3ccc(cc3)F)O)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCC[C@@H](c1ccc(cc1)F)O
InChI	1/C21H27FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11,20,25H,4,6,12-16H2,1H3
InChI_3D	1S/C21H27FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11,20,25H,4,6,12-16H2,1H3/t20-/m0/s1
AuxInfo	1/0/N:17,1,2,18,5,19,6,3,4,7,8,20,15,16,13,14,9,12,10,21,11,26,23,22,24,25/E:(8,9)(10,11)(13,14)(15,16)/rA:53cCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s13;s14;;;s18;s18;s9s19;s10s13s14;s15s16s20;s21;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-.0001,7.0101,0;1.7349,7.0101,0;1.7394,-1.9976,0;.0043,-3.0027,0;-.0001,8.0153,0;1.7349,8.0153,0;.8674,6.5126,0;.8674,-1.4976,0;-.0046,-1.9976,0;.8674,8.523,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.8674,5.5126,0;-.8721,-1.5002,0;.8674,9.523,0;2.1732,-3.2464,0;.8785,-4.0027,0;-.4327,6.7595,0;2.1676,6.7595,0;2.172,-1.747,0;-.4272,-3.2553,0;-.4338,8.264,0;2.1686,8.264,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,5.5126,0;2.1174,5.0796,0;
Duplicates	CHEMBL104515_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104515_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104515_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104515_s0_p0.sdf