CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188484_p7 (2530475)

Formula C₁₄H₂₃N₂O₂

MW 251.35

InChIKey CYBNOBFFZZJWNJ-LVAKXHAKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

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 0.93

logP 1.6283

PSA 37.14

MR 81.2357

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.12635

PM7_Total_Energy_ev -2986.07841

PM7_Electronic_Energy_ev -21343.41043

PM7_Dipole_Debye 15.34978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.81

PM7_LUMO_Energy_ev -3.689

PM7_COSMO_Area_square_ang 295.96

PM7_COSMO_Volue_cubic_ang 328.32

PM7_Electron_Affinity_ev 3.689

PM7_Ionization_Energy_ev 10.81

PM7_Energy_Gap_ev 7.121

PM7_Global_Hardness_ev 3.5605

PM7_Global_Softness_ev 0.2808594298553574

PM7_Chemical_Potential_ev -7.2495

PM7_Electronigativity_ev 7.2495

PM7_Back_Donation_Energy_ev -0.890125

PM7_Electrophilicity_ev 7.380318810560315

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

SMILES c1cc(c(cc1OC)CN2CC[NH+](CC2)CC)O

Canonical_SMILES COc1ccc(c(c1)CN1CC[NH+](CC1)CC)O

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/p+1/fC14H23N2O2/h15H/q+1

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/p+1

AuxInfo 1/1/N:11,12,14,1,2,9,10,7,8,3,13,4,5,6,16,15,17,18/E:(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-.9043,3.6158,0;3.4715,-3.9925,0;.8674,-1.4976,0;-.2601,2.851,0;.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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;3.2202,-3.5603,0;3.7228,-4.4248,0;3.9038,-3.7413,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.3043,-2.7514,0;1.1895,1.895,0;

Duplicates CHEMBL5188484_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188484_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188484_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188484_p7.sdf

Formula	C₁₄H₂₃N₂O₂
MW	251.35
InChIKey	CYBNOBFFZZJWNJ-LVAKXHAKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
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	0.93
logP	1.6283
PSA	37.14
MR	81.2357
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.12635
PM7_Total_Energy_ev	-2986.07841
PM7_Electronic_Energy_ev	-21343.41043
PM7_Dipole_Debye	15.34978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.81
PM7_LUMO_Energy_ev	-3.689
PM7_COSMO_Area_square_ang	295.96
PM7_COSMO_Volue_cubic_ang	328.32
PM7_Electron_Affinity_ev	3.689
PM7_Ionization_Energy_ev	10.81
PM7_Energy_Gap_ev	7.121
PM7_Global_Hardness_ev	3.5605
PM7_Global_Softness_ev	0.2808594298553574
PM7_Chemical_Potential_ev	-7.2495
PM7_Electronigativity_ev	7.2495
PM7_Back_Donation_Energy_ev	-0.890125
PM7_Electrophilicity_ev	7.380318810560315
OPENEYE_Name	2-[(4-ethylpiperazin-4-ium-1-yl)methyl]-4-methoxy-phenol
SMILES	c1cc(c(cc1OC)CN2CC[NH+](CC2)CC)O
Canonical_SMILES	COc1ccc(c(c1)CN1CC[NH+](CC1)CC)O
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/p+1/fC14H23N2O2/h15H/q+1
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/p+1
AuxInfo	1/1/N:11,12,14,1,2,9,10,7,8,3,13,4,5,6,16,15,17,18/E:(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;-.9043,3.6158,0;3.4715,-3.9925,0;.8674,-1.4976,0;-.2601,2.851,0;.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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;3.2202,-3.5603,0;3.7228,-4.4248,0;3.9038,-3.7413,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.3043,-2.7514,0;1.1895,1.895,0;
Duplicates	CHEMBL5188484_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188484_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188484_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188484_p7.sdf