CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194853_p7 (108039)

Formula C₁₃H₂₁N₂O

MW 221.32

InChIKey ADMFZWUKZBAYIJ-BBULMYJGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 1.0163

PSA 27.91

MR 74.0415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.79212

PM7_Total_Energy_ev -2541.18463

PM7_Electronic_Energy_ev -17266.68927

PM7_Dipole_Debye 4.51587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.604

PM7_LUMO_Energy_ev -3.907

PM7_COSMO_Area_square_ang 271.41

PM7_COSMO_Volue_cubic_ang 296.74

PM7_Electron_Affinity_ev 3.907

PM7_Ionization_Energy_ev 12.604

PM7_Energy_Gap_ev 8.697

PM7_Global_Hardness_ev 4.3485

PM7_Global_Softness_ev 0.22996435552489364

PM7_Chemical_Potential_ev -8.2555

PM7_Electronigativity_ev 8.2555

PM7_Back_Donation_Energy_ev -1.087125

PM7_Electrophilicity_ev 7.836412584799356

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

SMILES c1cc(ccc1C[NH+]2CCN(CC2)C)CO

Canonical_SMILES OCc1ccc(cc1)C[NH+]1CCN(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/p+1/fC13H21N2O/h15H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:37nCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:-1.8883,3.4374,0;-.5614,4.5552,0;-2.5359,4.2062,0;-1.209,5.324,0;-.9043,3.6158,0;-2.1995,5.1534,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;-2.8438,5.9182,0;.8674,-.4976,0;.8674,1.5126,0;-3.4881,6.683,0;-2.0577,2.967,0;-.069,4.6423,0;-3.0279,4.117,0;-1.0375,5.7937,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-3.2262,5.5961,0;-2.4614,6.2403,0;-3.9803,6.5952,0;1.1895,1.895,0;

Duplicates ChEBI194853_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194853_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194853_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194853_p7.sdf

Formula	C₁₃H₂₁N₂O
MW	221.32
InChIKey	ADMFZWUKZBAYIJ-BBULMYJGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	1.0163
PSA	27.91
MR	74.0415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.79212
PM7_Total_Energy_ev	-2541.18463
PM7_Electronic_Energy_ev	-17266.68927
PM7_Dipole_Debye	4.51587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.604
PM7_LUMO_Energy_ev	-3.907
PM7_COSMO_Area_square_ang	271.41
PM7_COSMO_Volue_cubic_ang	296.74
PM7_Electron_Affinity_ev	3.907
PM7_Ionization_Energy_ev	12.604
PM7_Energy_Gap_ev	8.697
PM7_Global_Hardness_ev	4.3485
PM7_Global_Softness_ev	0.22996435552489364
PM7_Chemical_Potential_ev	-8.2555
PM7_Electronigativity_ev	8.2555
PM7_Back_Donation_Energy_ev	-1.087125
PM7_Electrophilicity_ev	7.836412584799356
OPENEYE_Name	[4-[(4-methylpiperazin-1-ium-1-yl)methyl]phenyl]methanol
SMILES	c1cc(ccc1C[NH+]2CCN(CC2)C)CO
Canonical_SMILES	OCc1ccc(cc1)C[NH+]1CCN(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/p+1/fC13H21N2O/h15H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:37nCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:-1.8883,3.4374,0;-.5614,4.5552,0;-2.5359,4.2062,0;-1.209,5.324,0;-.9043,3.6158,0;-2.1995,5.1534,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;-2.8438,5.9182,0;.8674,-.4976,0;.8674,1.5126,0;-3.4881,6.683,0;-2.0577,2.967,0;-.069,4.6423,0;-3.0279,4.117,0;-1.0375,5.7937,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-3.2262,5.5961,0;-2.4614,6.2403,0;-3.9803,6.5952,0;1.1895,1.895,0;
Duplicates	ChEBI194853_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194853_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194853_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194853_p7.sdf