CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194760_m2_p7 (107943)

Formula C₁₀H₁₄NO₂

MW 180.23

InChIKey ZXJOKQNPRXXPJT-SGWHFWNZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 0.5898

PSA 46.1

MR 51.0501

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.91025

PM7_Total_Energy_ev -2186.99889

PM7_Electronic_Energy_ev -13200.00317

PM7_Dipole_Debye 11.17298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.308

PM7_LUMO_Energy_ev -3.974

PM7_COSMO_Area_square_ang 206.6

PM7_COSMO_Volue_cubic_ang 216.9

PM7_Electron_Affinity_ev 3.974

PM7_Ionization_Energy_ev 12.308

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -8.141

PM7_Electronigativity_ev 8.141

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 7.952469522438205

OPENEYE_Name 3,4-dihydro-2~{H}-1,5-benzodioxepin-6-ylmethylammonium

SMILES c1cc(c2c(c1)OCCCO2)C[NH3+]

Canonical_SMILES [NH3+]Cc1cccc2c1OCCCO2

InChI 1/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2/p+1/fC10H14NO2/h11H/q+1

InChI_3D 1S/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2/p+1

AuxInfo 1/1/N:1,7,2,3,8,9,10,4,5,6,11,12,13/F:m/rA:27nCCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s4;s10;s5s8;s6s9;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;;.436,-.9143,0;.4384,.9159,0;3.091,2.006,0;3.0925,3.006,0;1.4241,-1.1362,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;2.591,2.0067,0;3.591,2.0052,0;2.5925,3.0067,0;3.5925,3.0052,0;3.0932,3.506,0;

Duplicates ChEBI194760_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194760_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194760_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194760_m2_p7.sdf

Formula	C₁₀H₁₄NO₂
MW	180.23
InChIKey	ZXJOKQNPRXXPJT-SGWHFWNZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	0.5898
PSA	46.1
MR	51.0501
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.91025
PM7_Total_Energy_ev	-2186.99889
PM7_Electronic_Energy_ev	-13200.00317
PM7_Dipole_Debye	11.17298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.308
PM7_LUMO_Energy_ev	-3.974
PM7_COSMO_Area_square_ang	206.6
PM7_COSMO_Volue_cubic_ang	216.9
PM7_Electron_Affinity_ev	3.974
PM7_Ionization_Energy_ev	12.308
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-8.141
PM7_Electronigativity_ev	8.141
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	7.952469522438205
OPENEYE_Name	3,4-dihydro-2~{H}-1,5-benzodioxepin-6-ylmethylammonium
SMILES	c1cc(c2c(c1)OCCCO2)C[NH3+]
Canonical_SMILES	[NH3+]Cc1cccc2c1OCCCO2
InChI	1/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2/p+1/fC10H14NO2/h11H/q+1
InChI_3D	1S/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2/p+1
AuxInfo	1/1/N:1,7,2,3,8,9,10,4,5,6,11,12,13/F:m/rA:27nCCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s4;s10;s5s8;s6s9;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;;.436,-.9143,0;.4384,.9159,0;3.091,2.006,0;3.0925,3.006,0;1.4241,-1.1362,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;2.591,2.0067,0;3.591,2.0052,0;2.5925,3.0067,0;3.5925,3.0052,0;3.0932,3.506,0;
Duplicates	ChEBI194760_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194760_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194760_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194760_m2_p7.sdf