CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108822_s0_p7 (9451)

Formula C₂₁H₂₉N₂O

MW 325.47

InChIKey KMWRUIFFHQONSY-XOJSDFNHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.9474

PSA 29.08

MR 108.13

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.39732

PM7_Total_Energy_ev -3631.23683

PM7_Electronic_Energy_ev -30423.87305

PM7_Dipole_Debye 24.58989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.755

PM7_LUMO_Energy_ev -3.815

PM7_COSMO_Area_square_ang 377.29

PM7_COSMO_Volue_cubic_ang 438.06

PM7_Electron_Affinity_ev 3.815

PM7_Ionization_Energy_ev 10.755

PM7_Energy_Gap_ev 6.94

PM7_Global_Hardness_ev 3.47

PM7_Global_Softness_ev 0.2881844380403458

PM7_Chemical_Potential_ev -7.285

PM7_Electronigativity_ev 7.285

PM7_Back_Donation_Energy_ev -0.8675

PM7_Electrophilicity_ev 7.647150576368876

OPENEYE_Name 1-[(1~{S})-2-[(3,5-dimethylphenyl)methoxy]-1-phenyl-ethyl]piperazin-4-ium

SMILES c1ccc(cc1)C(COCc2cc(cc(c2)C)C)N3CC[NH2+]CC3

Canonical_SMILES Cc1cc(COC[C@H](c2ccccc2)N2CC[NH2+]CC2)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/p+1/fC21H29N2O/h22H/q+1

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/p+1/t21-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:.8674,-7.0131,0;-.0001,-6.5156,0;1.7349,-6.5156,0;-.0001,-5.5104,0;1.7349,-5.5104,0;-5.143,-3.2527,0;-3.6403,-2.3852,0;-3.6403,-4.1202,0;.8674,-5.0027,0;-4.6455,-2.3852,0;-4.6455,-4.1202,0;-3.1326,-3.2527,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-5.1468,-1.5199,0;-5.1468,-4.9855,0;-2.1326,-3.2527,0;-.1326,-3.2527,0;.8674,-3.2527,0;.8674,.5075,0;.8674,-1.5027,0;-1.1326,-3.2527,0;.8674,-7.5131,0;-.4327,-6.7662,0;2.1676,-6.7662,0;-.4338,-5.2617,0;2.1686,-5.2617,0;-5.643,-3.2527,0;-3.3916,-1.9515,0;-3.3916,-4.5539,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-5.5794,-1.7705,0;-4.7141,-1.2693,0;-5.3974,-1.0873,0;-4.7141,-5.2361,0;-5.5794,-4.7349,0;-5.3974,-5.4181,0;-2.1326,-2.7527,0;-2.1326,-3.7527,0;-.1326,-3.7527,0;-.1326,-2.7527,0;1.3674,-3.2527,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates CHEMBL108822_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108822_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108822_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108822_s0_p7.sdf

Formula	C₂₁H₂₉N₂O
MW	325.47
InChIKey	KMWRUIFFHQONSY-XOJSDFNHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.9474
PSA	29.08
MR	108.13
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.39732
PM7_Total_Energy_ev	-3631.23683
PM7_Electronic_Energy_ev	-30423.87305
PM7_Dipole_Debye	24.58989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.755
PM7_LUMO_Energy_ev	-3.815
PM7_COSMO_Area_square_ang	377.29
PM7_COSMO_Volue_cubic_ang	438.06
PM7_Electron_Affinity_ev	3.815
PM7_Ionization_Energy_ev	10.755
PM7_Energy_Gap_ev	6.94
PM7_Global_Hardness_ev	3.47
PM7_Global_Softness_ev	0.2881844380403458
PM7_Chemical_Potential_ev	-7.285
PM7_Electronigativity_ev	7.285
PM7_Back_Donation_Energy_ev	-0.8675
PM7_Electrophilicity_ev	7.647150576368876
OPENEYE_Name	1-[(1~{S})-2-[(3,5-dimethylphenyl)methoxy]-1-phenyl-ethyl]piperazin-4-ium
SMILES	c1ccc(cc1)C(COCc2cc(cc(c2)C)C)N3CC[NH2+]CC3
Canonical_SMILES	Cc1cc(COC[C@H](c2ccccc2)N2CC[NH2+]CC2)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/p+1/fC21H29N2O/h22H/q+1
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/p+1/t21-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:.8674,-7.0131,0;-.0001,-6.5156,0;1.7349,-6.5156,0;-.0001,-5.5104,0;1.7349,-5.5104,0;-5.143,-3.2527,0;-3.6403,-2.3852,0;-3.6403,-4.1202,0;.8674,-5.0027,0;-4.6455,-2.3852,0;-4.6455,-4.1202,0;-3.1326,-3.2527,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-5.1468,-1.5199,0;-5.1468,-4.9855,0;-2.1326,-3.2527,0;-.1326,-3.2527,0;.8674,-3.2527,0;.8674,.5075,0;.8674,-1.5027,0;-1.1326,-3.2527,0;.8674,-7.5131,0;-.4327,-6.7662,0;2.1676,-6.7662,0;-.4338,-5.2617,0;2.1686,-5.2617,0;-5.643,-3.2527,0;-3.3916,-1.9515,0;-3.3916,-4.5539,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-5.5794,-1.7705,0;-4.7141,-1.2693,0;-5.3974,-1.0873,0;-4.7141,-5.2361,0;-5.5794,-4.7349,0;-5.3974,-5.4181,0;-2.1326,-2.7527,0;-2.1326,-3.7527,0;-.1326,-3.7527,0;-.1326,-2.7527,0;1.3674,-3.2527,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	CHEMBL108822_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108822_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108822_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108822_s0_p7.sdf