CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194922 (108109)

Formula C₁₀H₁₄N₂O

MW 178.23

InChIKey ZJWLMZURLIHVHE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 1.7516

PSA 38.49

MR 56.5734

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.479

PM7_Total_Energy_ev -2084.44237

PM7_Electronic_Energy_ev -12306.21201

PM7_Dipole_Debye 1.73117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.006

PM7_LUMO_Energy_ev 0.584

PM7_COSMO_Area_square_ang 213.9

PM7_COSMO_Volue_cubic_ang 223.1

PM7_Electron_Affinity_ev -0.584

PM7_Ionization_Energy_ev 8.006

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -3.711

PM7_Electronigativity_ev 3.711

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 1.6032038416763679

OPENEYE_Name 3-morpholinoaniline

SMILES c1cc(cc(c1)N)N2CCOCC2

Canonical_SMILES Nc1cccc(c1)N1CCOCC1

InChI 1/C10H14N2O/c11-9-2-1-3-10(8-9)12-4-6-13-7-5-12/h1-3,8H,4-7,11H2

InChI_3D 1S/C10H14N2O/c11-9-2-1-3-10(8-9)12-4-6-13-7-5-12/h1-3,8H,4-7,11H2

AuxInfo 1/0/N:1,3,2,7,8,9,10,4,6,5,12,11,13/E:(4,5)(6,7)/rA:27nCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s8;s5s7s8;s6;s9s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:1.7372,-2.9988,0;1.7328,-1.9988,0;.8674,-3.5027,0;-.0023,-2.0014,0;.8675,-1.4975,0;-.0068,-3.0065,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;-.8721,-3.5078,0;.8675,1.5129,0;2.1709,-3.2475,0;2.1655,-1.7481,0;.8696,-4.0027,0;-.4349,-1.7507,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.8713,-4.0078,0;-1.3054,-3.2584,0;

Duplicates ChEBI194922

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194922.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194922.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194922.sdf

Formula	C₁₀H₁₄N₂O
MW	178.23
InChIKey	ZJWLMZURLIHVHE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	1.7516
PSA	38.49
MR	56.5734
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.479
PM7_Total_Energy_ev	-2084.44237
PM7_Electronic_Energy_ev	-12306.21201
PM7_Dipole_Debye	1.73117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.006
PM7_LUMO_Energy_ev	0.584
PM7_COSMO_Area_square_ang	213.9
PM7_COSMO_Volue_cubic_ang	223.1
PM7_Electron_Affinity_ev	-0.584
PM7_Ionization_Energy_ev	8.006
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-3.711
PM7_Electronigativity_ev	3.711
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	1.6032038416763679
OPENEYE_Name	3-morpholinoaniline
SMILES	c1cc(cc(c1)N)N2CCOCC2
Canonical_SMILES	Nc1cccc(c1)N1CCOCC1
InChI	1/C10H14N2O/c11-9-2-1-3-10(8-9)12-4-6-13-7-5-12/h1-3,8H,4-7,11H2
InChI_3D	1S/C10H14N2O/c11-9-2-1-3-10(8-9)12-4-6-13-7-5-12/h1-3,8H,4-7,11H2
AuxInfo	1/0/N:1,3,2,7,8,9,10,4,6,5,12,11,13/E:(4,5)(6,7)/rA:27nCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s8;s5s7s8;s6;s9s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;/rC:1.7372,-2.9988,0;1.7328,-1.9988,0;.8674,-3.5027,0;-.0023,-2.0014,0;.8675,-1.4975,0;-.0068,-3.0065,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;-.8721,-3.5078,0;.8675,1.5129,0;2.1709,-3.2475,0;2.1655,-1.7481,0;.8696,-4.0027,0;-.4349,-1.7507,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.8713,-4.0078,0;-1.3054,-3.2584,0;
Duplicates	ChEBI194922
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194922.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194922.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194922.sdf