CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108822_s0_p0 (9450)

Formula C₂₁H₂₈N₂O

MW 324.47

InChIKey KMWRUIFFHQONSY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.7332

PSA 24.5

MR 107.168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.37956

PM7_Total_Energy_ev -3624.11199

PM7_Electronic_Energy_ev -30068.32288

PM7_Dipole_Debye 1.56495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev 0.379

PM7_COSMO_Area_square_ang 372.78

PM7_COSMO_Volue_cubic_ang 431.95

PM7_Electron_Affinity_ev -0.379

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 9.185

PM7_Global_Hardness_ev 4.5925

PM7_Global_Softness_ev 0.21774632553075668

PM7_Chemical_Potential_ev -4.2135

PM7_Electronigativity_ev 4.2135

PM7_Back_Donation_Energy_ev -1.148125

PM7_Electrophilicity_ev 1.9328886499727818

OPENEYE_Name 1-[(1~{S})-2-[(3,5-dimethylphenyl)methoxy]-1-phenyl-ethyl]piperazine

SMILES c1ccc(cc1)C(COCc2cc(cc(c2)C)C)N3CCNCC3

Canonical_SMILES Cc1cc(COC[C@H](c2ccccc2)N2CCNCC2)cc(c1)C

InChI 1/C21H28N2O/c1-17-12-18(2)14-19(13-17)15-24-16-21(20-6-4-3-5-7-20)23-10-8-22-9-11-23/h3-7,12-14,21-22H,8-11,15-16H2,1-2H3

InChI_3D 1S/C21H28N2O/c1-17-12-18(2)14-19(13-17)15-24-16-21(20-6-4-3-5-7-20)23-10-8-22-9-11-23/h3-7,12-14,21-22H,8-11,15-16H2,1-2H3/t21-/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,13,14,15,16,6,7,8,19,20,10,11,12,9,21,22,23,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s13;s14;s10;s11;s12;;s9s20;s13s14;s15s16s21;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;1.7349,5.5203,0;-.0001,5.5203,0;6.8778,3.2626,0;5.3751,2.3951,0;5.3751,4.1301,0;.8674,5.0126,0;6.3803,2.3951,0;6.3803,4.1301,0;4.8674,3.2626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;7.2575,.8808,0;6.8816,4.9954,0;3.8674,3.2626,0;1.8674,3.2626,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;2.8674,3.2626,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;2.1686,5.2716,0;-.4338,5.2716,0;7.3778,3.2626,0;5.1264,1.9614,0;5.1264,4.5638,0;-.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;7.6901,1.1315,0;6.8248,.6302,0;7.5081,.4482,0;6.4489,5.246,0;7.3142,4.7448,0;7.1322,5.428,0;3.8674,2.7626,0;3.8674,3.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;.3674,3.2626,0;.8674,-.9976,0;

Duplicates CHEMBL108822_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108822_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108822_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108822_s0_p0.sdf

Formula	C₂₁H₂₈N₂O
MW	324.47
InChIKey	KMWRUIFFHQONSY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.7332
PSA	24.5
MR	107.168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.37956
PM7_Total_Energy_ev	-3624.11199
PM7_Electronic_Energy_ev	-30068.32288
PM7_Dipole_Debye	1.56495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	0.379
PM7_COSMO_Area_square_ang	372.78
PM7_COSMO_Volue_cubic_ang	431.95
PM7_Electron_Affinity_ev	-0.379
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	9.185
PM7_Global_Hardness_ev	4.5925
PM7_Global_Softness_ev	0.21774632553075668
PM7_Chemical_Potential_ev	-4.2135
PM7_Electronigativity_ev	4.2135
PM7_Back_Donation_Energy_ev	-1.148125
PM7_Electrophilicity_ev	1.9328886499727818
OPENEYE_Name	1-[(1~{S})-2-[(3,5-dimethylphenyl)methoxy]-1-phenyl-ethyl]piperazine
SMILES	c1ccc(cc1)C(COCc2cc(cc(c2)C)C)N3CCNCC3
Canonical_SMILES	Cc1cc(COC[C@H](c2ccccc2)N2CCNCC2)cc(c1)C
InChI	1/C21H28N2O/c1-17-12-18(2)14-19(13-17)15-24-16-21(20-6-4-3-5-7-20)23-10-8-22-9-11-23/h3-7,12-14,21-22H,8-11,15-16H2,1-2H3
InChI_3D	1S/C21H28N2O/c1-17-12-18(2)14-19(13-17)15-24-16-21(20-6-4-3-5-7-20)23-10-8-22-9-11-23/h3-7,12-14,21-22H,8-11,15-16H2,1-2H3/t21-/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,13,14,15,16,6,7,8,19,20,10,11,12,9,21,22,23,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s13;s14;s10;s11;s12;;s9s20;s13s14;s15s16s21;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;1.7349,5.5203,0;-.0001,5.5203,0;6.8778,3.2626,0;5.3751,2.3951,0;5.3751,4.1301,0;.8674,5.0126,0;6.3803,2.3951,0;6.3803,4.1301,0;4.8674,3.2626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;7.2575,.8808,0;6.8816,4.9954,0;3.8674,3.2626,0;1.8674,3.2626,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;2.8674,3.2626,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;2.1686,5.2716,0;-.4338,5.2716,0;7.3778,3.2626,0;5.1264,1.9614,0;5.1264,4.5638,0;-.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;7.6901,1.1315,0;6.8248,.6302,0;7.5081,.4482,0;6.4489,5.246,0;7.3142,4.7448,0;7.1322,5.428,0;3.8674,2.7626,0;3.8674,3.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;.3674,3.2626,0;.8674,-.9976,0;
Duplicates	CHEMBL108822_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108822_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108822_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108822_s0_p0.sdf