CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100792_s0_p0 (832)

Formula C₂₁H₂₉FN₂O

MW 344.47

InChIKey BPHPPPLCTOOLKW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 3.7031

PSA 26.71

MR 101.263

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.17464

PM7_Total_Energy_ev -4103.44442

PM7_Electronic_Energy_ev -33238.51389

PM7_Dipole_Debye 3.23007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.138

PM7_COSMO_Area_square_ang 378.41

PM7_COSMO_Volue_cubic_ang 467.32

PM7_Electron_Affinity_ev 0.138

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 8.584

PM7_Global_Hardness_ev 4.292

PM7_Global_Softness_ev 0.23299161230195714

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -1.073

PM7_Electrophilicity_ev 2.286218546132339

OPENEYE_Name (1~{S})-4-[2-[benzyl(methyl)amino]ethyl-methyl-amino]-1-(4-fluorophenyl)butan-1-ol

SMILES c1ccc(cc1)CN(C)CCN(C)CCCC(c2ccc(cc2)F)O

Canonical_SMILES CN(CCN(Cc1ccccc1)C)CCC[C@@H](c1ccc(cc1)F)O

InChI 1/C21H29FN2O/c1-23(15-16-24(2)17-18-7-4-3-5-8-18)14-6-9-21(25)19-10-12-20(22)13-11-19/h3-5,7-8,10-13,21,25H,6,9,14-17H2,1-2H3

InChI_3D 1S/C21H29FN2O/c1-23(15-16-24(2)17-18-7-4-3-5-8-18)14-6-9-21(25)19-10-12-20(22)13-11-19/h3-5,7-8,10-13,21,25H,6,9,14-17H2,1-2H3/t21-/m0/s1

AuxInfo 1/0/N:14,13,1,2,3,16,4,5,17,6,7,8,9,18,20,19,15,10,11,12,21,25,23,22,24/E:(4,5)(7,8)(10,11)(12,13)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10;;s16;s16;;s19;s11s17;s13s15s19;s14s18s20;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4656,11.0079,0;1.7306,11.0079,0;3.4656,12.0131,0;1.7306,12.0131,0;0,2.0104,0;2.5981,10.5104,0;2.5981,12.5208,0;-.866,4.5104,0;3.4641,5.0104,0;0,3.0104,0;2.5981,7.5104,0;2.5981,8.5104,0;2.5981,6.5104,0;.866,4.5104,0;1.732,5.0104,0;2.5981,9.5104,0;0,4.0104,0;2.5981,5.5104,0;1.5981,9.5104,0;2.5981,13.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8982,10.7573,0;1.2979,10.7573,0;3.8993,12.2618,0;1.2968,12.2618,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;3.2141,4.5774,0;3.7141,5.4434,0;3.8971,4.7604,0;.5,3.0104,0;-.5,3.0104,0;2.0981,7.5104,0;3.0981,7.5104,0;3.0981,8.5104,0;2.0981,8.5104,0;2.0981,6.5104,0;3.0981,6.5104,0;.616,4.9434,0;1.116,4.0774,0;1.9821,4.5774,0;1.482,5.4434,0;3.0981,9.5104,0;1.3481,9.0774,0;

Duplicates CHEMBL100792_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100792_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100792_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100792_s0_p0.sdf

Formula	C₂₁H₂₉FN₂O
MW	344.47
InChIKey	BPHPPPLCTOOLKW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	3.7031
PSA	26.71
MR	101.263
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.17464
PM7_Total_Energy_ev	-4103.44442
PM7_Electronic_Energy_ev	-33238.51389
PM7_Dipole_Debye	3.23007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.138
PM7_COSMO_Area_square_ang	378.41
PM7_COSMO_Volue_cubic_ang	467.32
PM7_Electron_Affinity_ev	0.138
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	8.584
PM7_Global_Hardness_ev	4.292
PM7_Global_Softness_ev	0.23299161230195714
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-1.073
PM7_Electrophilicity_ev	2.286218546132339
OPENEYE_Name	(1~{S})-4-[2-[benzyl(methyl)amino]ethyl-methyl-amino]-1-(4-fluorophenyl)butan-1-ol
SMILES	c1ccc(cc1)CN(C)CCN(C)CCCC(c2ccc(cc2)F)O
Canonical_SMILES	CN(CCN(Cc1ccccc1)C)CCC[C@@H](c1ccc(cc1)F)O
InChI	1/C21H29FN2O/c1-23(15-16-24(2)17-18-7-4-3-5-8-18)14-6-9-21(25)19-10-12-20(22)13-11-19/h3-5,7-8,10-13,21,25H,6,9,14-17H2,1-2H3
InChI_3D	1S/C21H29FN2O/c1-23(15-16-24(2)17-18-7-4-3-5-8-18)14-6-9-21(25)19-10-12-20(22)13-11-19/h3-5,7-8,10-13,21,25H,6,9,14-17H2,1-2H3/t21-/m0/s1
AuxInfo	1/0/N:14,13,1,2,3,16,4,5,17,6,7,8,9,18,20,19,15,10,11,12,21,25,23,22,24/E:(4,5)(7,8)(10,11)(12,13)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10;;s16;s16;;s19;s11s17;s13s15s19;s14s18s20;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4656,11.0079,0;1.7306,11.0079,0;3.4656,12.0131,0;1.7306,12.0131,0;0,2.0104,0;2.5981,10.5104,0;2.5981,12.5208,0;-.866,4.5104,0;3.4641,5.0104,0;0,3.0104,0;2.5981,7.5104,0;2.5981,8.5104,0;2.5981,6.5104,0;.866,4.5104,0;1.732,5.0104,0;2.5981,9.5104,0;0,4.0104,0;2.5981,5.5104,0;1.5981,9.5104,0;2.5981,13.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8982,10.7573,0;1.2979,10.7573,0;3.8993,12.2618,0;1.2968,12.2618,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;3.2141,4.5774,0;3.7141,5.4434,0;3.8971,4.7604,0;.5,3.0104,0;-.5,3.0104,0;2.0981,7.5104,0;3.0981,7.5104,0;3.0981,8.5104,0;2.0981,8.5104,0;2.0981,6.5104,0;3.0981,6.5104,0;.616,4.9434,0;1.116,4.0774,0;1.9821,4.5774,0;1.482,5.4434,0;3.0981,9.5104,0;1.3481,9.0774,0;
Duplicates	CHEMBL100792_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100792_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100792_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100792_s0_p0.sdf