CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104515_s0_p7 (4698)

Formula C₂₁H₂₈FN₂O₂

MW 359.46

InChIKey LCZRXFYSMJIDQQ-UTFCLUJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.6872

PSA 37.14

MR 110.185

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.47744

PM7_Total_Energy_ev -4378.87854

PM7_Electronic_Energy_ev -35651.84931

PM7_Dipole_Debye 7.73714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.079

PM7_LUMO_Energy_ev -3.574

PM7_COSMO_Area_square_ang 384.3

PM7_COSMO_Volue_cubic_ang 459.7

PM7_Electron_Affinity_ev 3.574

PM7_Ionization_Energy_ev 11.079

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -7.3265

PM7_Electronigativity_ev 7.3265

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 7.152245469686876

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

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCCC(c3ccc(cc3)F)O)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](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/p+1/fC21H28FN2O2/h23H/q+1

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/p+1/t20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-3.8211,5.7318,0;-2.4942,6.8496,0;1.7394,-1.9976,0;.0043,-3.0027,0;-4.4687,6.5006,0;-3.1418,7.6184,0;-2.8371,5.9102,0;.8674,-1.4976,0;-.0046,-1.9976,0;-4.1323,7.4478,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-1.428,5.7897,0;-.8721,-1.5002,0;-4.7766,8.2126,0;2.1732,-3.2464,0;.8785,-4.0027,0;-3.9905,5.2614,0;-2.0018,6.9367,0;2.172,-1.747,0;-.4272,-3.2553,0;-4.9607,6.4114,0;-2.9703,8.0881,0;-.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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.931,4.0585,0;-1.1662,4.7027,0;.1223,3.1731,0;-.6425,2.5289,0;-2.5752,4.8233,0;-.9579,5.6196,0;1.1895,1.895,0;

Duplicates CHEMBL104515_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104515_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104515_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104515_s0_p7.sdf

Formula	C₂₁H₂₈FN₂O₂
MW	359.46
InChIKey	LCZRXFYSMJIDQQ-UTFCLUJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.6872
PSA	37.14
MR	110.185
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.47744
PM7_Total_Energy_ev	-4378.87854
PM7_Electronic_Energy_ev	-35651.84931
PM7_Dipole_Debye	7.73714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.079
PM7_LUMO_Energy_ev	-3.574
PM7_COSMO_Area_square_ang	384.3
PM7_COSMO_Volue_cubic_ang	459.7
PM7_Electron_Affinity_ev	3.574
PM7_Ionization_Energy_ev	11.079
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-7.3265
PM7_Electronigativity_ev	7.3265
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	7.152245469686876
OPENEYE_Name	(1~{S})-1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butan-1-ol
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCCC(c3ccc(cc3)F)O)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](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/p+1/fC21H28FN2O2/h23H/q+1
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/p+1/t20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-3.8211,5.7318,0;-2.4942,6.8496,0;1.7394,-1.9976,0;.0043,-3.0027,0;-4.4687,6.5006,0;-3.1418,7.6184,0;-2.8371,5.9102,0;.8674,-1.4976,0;-.0046,-1.9976,0;-4.1323,7.4478,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-1.428,5.7897,0;-.8721,-1.5002,0;-4.7766,8.2126,0;2.1732,-3.2464,0;.8785,-4.0027,0;-3.9905,5.2614,0;-2.0018,6.9367,0;2.172,-1.747,0;-.4272,-3.2553,0;-4.9607,6.4114,0;-2.9703,8.0881,0;-.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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.931,4.0585,0;-1.1662,4.7027,0;.1223,3.1731,0;-.6425,2.5289,0;-2.5752,4.8233,0;-.9579,5.6196,0;1.1895,1.895,0;
Duplicates	CHEMBL104515_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104515_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104515_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104515_s0_p7.sdf