CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194853_p0 (108038)

Formula C₁₃H₂₀N₂O

MW 220.31

InChIKey ADMFZWUKZBAYIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

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 0.73

logP 0.8021

PSA 26.71

MR 73.0788

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.44504

PM7_Total_Energy_ev -2533.73351

PM7_Electronic_Energy_ev -16847.77172

PM7_Dipole_Debye 1.91917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev 0.241

PM7_COSMO_Area_square_ang 269.76

PM7_COSMO_Volue_cubic_ang 290.27

PM7_Electron_Affinity_ev -0.241

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 8.867

PM7_Global_Hardness_ev 4.4335

PM7_Global_Softness_ev 0.22555543024698319

PM7_Chemical_Potential_ev -4.1925

PM7_Electronigativity_ev 4.1925

PM7_Back_Donation_Energy_ev -1.108375

PM7_Electrophilicity_ev 1.9823002424720875

OPENEYE_Name [4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol

SMILES c1cc(ccc1CN2CCN(CC2)C)CO

Canonical_SMILES OCc1ccc(cc1)CN1CCN(CC1)C

InChI 1/C13H20N2O/c1-14-6-8-15(9-7-14)10-12-2-4-13(11-16)5-3-12/h2-5,16H,6-11H2,1H3

InChI_3D 1S/C13H20N2O/c1-14-6-8-15(9-7-14)10-12-2-4-13(11-16)5-3-12/h2-5,16H,6-11H2,1H3

AuxInfo 1/0/N:11,1,2,3,4,7,8,9,10,12,13,5,6,14,15,16/E:(2,3)(4,5)(6,7)(8,9)/rA:36nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;s5;s6;s7s8s11;s9s10s12;s13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;/rC:-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;.8674,3.5126,0;.8674,5.523,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,6.523,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.523,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-.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,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,6.523,0;1.3674,6.523,0;.4344,7.773,0;

Duplicates ChEBI194853_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194853_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194853_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194853_p0.sdf

Formula	C₁₃H₂₀N₂O
MW	220.31
InChIKey	ADMFZWUKZBAYIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
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	0.73
logP	0.8021
PSA	26.71
MR	73.0788
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.44504
PM7_Total_Energy_ev	-2533.73351
PM7_Electronic_Energy_ev	-16847.77172
PM7_Dipole_Debye	1.91917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	0.241
PM7_COSMO_Area_square_ang	269.76
PM7_COSMO_Volue_cubic_ang	290.27
PM7_Electron_Affinity_ev	-0.241
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	8.867
PM7_Global_Hardness_ev	4.4335
PM7_Global_Softness_ev	0.22555543024698319
PM7_Chemical_Potential_ev	-4.1925
PM7_Electronigativity_ev	4.1925
PM7_Back_Donation_Energy_ev	-1.108375
PM7_Electrophilicity_ev	1.9823002424720875
OPENEYE_Name	[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol
SMILES	c1cc(ccc1CN2CCN(CC2)C)CO
Canonical_SMILES	OCc1ccc(cc1)CN1CCN(CC1)C
InChI	1/C13H20N2O/c1-14-6-8-15(9-7-14)10-12-2-4-13(11-16)5-3-12/h2-5,16H,6-11H2,1H3
InChI_3D	1S/C13H20N2O/c1-14-6-8-15(9-7-14)10-12-2-4-13(11-16)5-3-12/h2-5,16H,6-11H2,1H3
AuxInfo	1/0/N:11,1,2,3,4,7,8,9,10,12,13,5,6,14,15,16/E:(2,3)(4,5)(6,7)(8,9)/rA:36nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;s5;s6;s7s8s11;s9s10s12;s13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;/rC:-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;.8674,3.5126,0;.8674,5.523,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,6.523,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.523,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-.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,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,6.523,0;1.3674,6.523,0;.4344,7.773,0;
Duplicates	ChEBI194853_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194853_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194853_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194853_p0.sdf