CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194746_p0 (107926)

Formula C₁₂H₁₉NO₂

MW 209.29

InChIKey BABQTNDHVRVEJD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 1.5094

PSA 32.7

MR 61.1858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.53517

PM7_Total_Energy_ev -2506.60293

PM7_Electronic_Energy_ev -15109.93356

PM7_Dipole_Debye 2.58396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev 0.167

PM7_COSMO_Area_square_ang 270.45

PM7_COSMO_Volue_cubic_ang 277.05

PM7_Electron_Affinity_ev -0.167

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 9.027

PM7_Global_Hardness_ev 4.5135

PM7_Global_Softness_ev 0.2215575495735017

PM7_Chemical_Potential_ev -4.3465

PM7_Electronigativity_ev 4.3465

PM7_Back_Donation_Energy_ev -1.128375

PM7_Electrophilicity_ev 2.0928395092500276

OPENEYE_Name [3-[3-(dimethylamino)propoxy]phenyl]methanol

SMILES c1cc(cc(c1)OCCCN(C)C)CO

Canonical_SMILES OCc1cccc(c1)OCCCN(C)C

InChI 1/C12H19NO2/c1-13(2)7-4-8-15-12-6-3-5-11(9-12)10-14/h3,5-6,9,14H,4,7-8,10H2,1-2H3

InChI_3D 1S/C12H19NO2/c1-13(2)7-4-8-15-12-6-3-5-11(9-12)10-14/h3,5-6,9,14H,4,7-8,10H2,1-2H3

AuxInfo 1/0/N:7,8,1,10,2,3,11,12,4,9,5,6,13,14,15/E:(1,2)/rA:34nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;;s10;s10;s7s8s11;s9;s6s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4641,6.0104,0;-4.3301,4.5104,0;1.7328,-.0038,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-3.4641,5.0104,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9641,6.0104,0;-3.9641,6.0104,0;-3.4641,6.5104,0;-4.0801,4.0774,0;-4.5801,4.9434,0;-4.7631,4.2604,0;1.9834,.4289,0;1.4822,-.4364,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.116,3.0774,0;-.616,3.9434,0;3.0315,-.2556,0;

Duplicates ChEBI194746_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194746_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194746_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194746_p0.sdf

Formula	C₁₂H₁₉NO₂
MW	209.29
InChIKey	BABQTNDHVRVEJD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	1.5094
PSA	32.7
MR	61.1858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.53517
PM7_Total_Energy_ev	-2506.60293
PM7_Electronic_Energy_ev	-15109.93356
PM7_Dipole_Debye	2.58396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	0.167
PM7_COSMO_Area_square_ang	270.45
PM7_COSMO_Volue_cubic_ang	277.05
PM7_Electron_Affinity_ev	-0.167
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	9.027
PM7_Global_Hardness_ev	4.5135
PM7_Global_Softness_ev	0.2215575495735017
PM7_Chemical_Potential_ev	-4.3465
PM7_Electronigativity_ev	4.3465
PM7_Back_Donation_Energy_ev	-1.128375
PM7_Electrophilicity_ev	2.0928395092500276
OPENEYE_Name	[3-[3-(dimethylamino)propoxy]phenyl]methanol
SMILES	c1cc(cc(c1)OCCCN(C)C)CO
Canonical_SMILES	OCc1cccc(c1)OCCCN(C)C
InChI	1/C12H19NO2/c1-13(2)7-4-8-15-12-6-3-5-11(9-12)10-14/h3,5-6,9,14H,4,7-8,10H2,1-2H3
InChI_3D	1S/C12H19NO2/c1-13(2)7-4-8-15-12-6-3-5-11(9-12)10-14/h3,5-6,9,14H,4,7-8,10H2,1-2H3
AuxInfo	1/0/N:7,8,1,10,2,3,11,12,4,9,5,6,13,14,15/E:(1,2)/rA:34nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;;s10;s10;s7s8s11;s9;s6s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4641,6.0104,0;-4.3301,4.5104,0;1.7328,-.0038,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-3.4641,5.0104,0;2.5981,-.505,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9641,6.0104,0;-3.9641,6.0104,0;-3.4641,6.5104,0;-4.0801,4.0774,0;-4.5801,4.9434,0;-4.7631,4.2604,0;1.9834,.4289,0;1.4822,-.4364,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.116,3.0774,0;-.616,3.9434,0;3.0315,-.2556,0;
Duplicates	ChEBI194746_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194746_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194746_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194746_p0.sdf