CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188484_p0 (2530474)

Formula C₁₄H₂₂N₂O₂

MW 250.34

InChIKey CYBNOBFFZZJWNJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

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 0.93

logP 1.4141

PSA 35.94

MR 80.273

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.14752

PM7_Total_Energy_ev -2978.62465

PM7_Electronic_Energy_ev -20965.93094

PM7_Dipole_Debye 0.75822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 293.84

PM7_COSMO_Volue_cubic_ang 323.72

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 8.396

PM7_Global_Hardness_ev 4.198

PM7_Global_Softness_ev 0.23820867079561697

PM7_Chemical_Potential_ev -4.241

PM7_Electronigativity_ev 4.241

PM7_Back_Donation_Energy_ev -1.0495

PM7_Electrophilicity_ev 2.1422202239161505

OPENEYE_Name 2-[(4-ethylpiperazin-1-yl)methyl]-4-methoxy-phenol

SMILES c1cc(c(cc1OC)CN2CCN(CC2)CC)O

Canonical_SMILES CCN1CCN(CC1)Cc1cc(OC)ccc1O

InChI 1/C14H22N2O2/c1-3-15-6-8-16(9-7-15)11-12-10-13(18-2)4-5-14(12)17/h4-5,10,17H,3,6-9,11H2,1-2H3

InChI_3D 1S/C14H22N2O2/c1-3-15-6-8-16(9-7-15)11-12-10-13(18-2)4-5-14(12)17/h4-5,10,17H,3,6-9,11H2,1-2H3

AuxInfo 1/0/N:11,12,14,1,2,9,10,7,8,3,13,4,5,6,16,15,17,18/E:(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s7;s8;;;s4;s11;s7s8s13;s9s10s14;s6;s5s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;/rC:.8763,-4.5027,0;.0043,-4.0027,0;1.7394,-2.9976,0;.8674,-2.4976,0;1.7395,-3.9977,0;-.0046,-2.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.5126,0;3.4715,-3.9925,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-2.5002,0;2.607,-4.4951,0;.8785,-5.0027,0;-.4272,-4.2553,0;2.172,-2.747,0;-.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;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;3.2202,-3.5603,0;3.7228,-4.4248,0;3.9038,-3.7413,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;-1.3043,-2.7514,0;

Duplicates CHEMBL5188484_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188484_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188484_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188484_p0.sdf

Formula	C₁₄H₂₂N₂O₂
MW	250.34
InChIKey	CYBNOBFFZZJWNJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
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	0.93
logP	1.4141
PSA	35.94
MR	80.273
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.14752
PM7_Total_Energy_ev	-2978.62465
PM7_Electronic_Energy_ev	-20965.93094
PM7_Dipole_Debye	0.75822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	293.84
PM7_COSMO_Volue_cubic_ang	323.72
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	8.396
PM7_Global_Hardness_ev	4.198
PM7_Global_Softness_ev	0.23820867079561697
PM7_Chemical_Potential_ev	-4.241
PM7_Electronigativity_ev	4.241
PM7_Back_Donation_Energy_ev	-1.0495
PM7_Electrophilicity_ev	2.1422202239161505
OPENEYE_Name	2-[(4-ethylpiperazin-1-yl)methyl]-4-methoxy-phenol
SMILES	c1cc(c(cc1OC)CN2CCN(CC2)CC)O
Canonical_SMILES	CCN1CCN(CC1)Cc1cc(OC)ccc1O
InChI	1/C14H22N2O2/c1-3-15-6-8-16(9-7-15)11-12-10-13(18-2)4-5-14(12)17/h4-5,10,17H,3,6-9,11H2,1-2H3
InChI_3D	1S/C14H22N2O2/c1-3-15-6-8-16(9-7-15)11-12-10-13(18-2)4-5-14(12)17/h4-5,10,17H,3,6-9,11H2,1-2H3
AuxInfo	1/0/N:11,12,14,1,2,9,10,7,8,3,13,4,5,6,16,15,17,18/E:(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s7;s8;;;s4;s11;s7s8s13;s9s10s14;s6;s5s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;/rC:.8763,-4.5027,0;.0043,-4.0027,0;1.7394,-2.9976,0;.8674,-2.4976,0;1.7395,-3.9977,0;-.0046,-2.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.5126,0;3.4715,-3.9925,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-2.5002,0;2.607,-4.4951,0;.8785,-5.0027,0;-.4272,-4.2553,0;2.172,-2.747,0;-.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;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;3.2202,-3.5603,0;3.7228,-4.4248,0;3.9038,-3.7413,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;-1.3043,-2.7514,0;
Duplicates	CHEMBL5188484_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188484_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188484_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188484_p0.sdf