CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189818_p7 (103962)

Formula C₁₀H₁₂NO₂

MW 178.21

InChIKey FQDRMHHCWZAXJM-FYNZHVBPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

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 0.89

logP 0.1244

PSA 46.1

MR 49.0951

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.85481

PM7_Total_Energy_ev -2159.48071

PM7_Electronic_Energy_ev -12325.87095

PM7_Dipole_Debye 16.77001

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.589

PM7_LUMO_Energy_ev -3.834

PM7_COSMO_Area_square_ang 202.03

PM7_COSMO_Volue_cubic_ang 206.79

PM7_Electron_Affinity_ev 3.834

PM7_Ionization_Energy_ev 11.589

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -7.7115

PM7_Electronigativity_ev 7.7115

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 7.668244003868472

OPENEYE_Name 6,7-dihydro-5~{H}-cyclopenta[f][1,3]benzodioxol-6-ylammonium

SMILES c1c2c(cc3c1OCO3)CC(C2)[NH3+]

Canonical_SMILES [NH3+]C1Cc2c(C1)cc1c(c2)OCO1

InChI 1/C10H11NO2/c11-8-1-6-3-9-10(13-5-12-9)4-7(6)2-8/h3-4,8H,1-2,5,11H2/p+1/fC10H12NO2/h11H/q+1

InChI_3D 1S/C10H11NO2/c11-8-1-6-3-9-10(13-5-12-9)4-7(6)2-8/h3-4,8H,1-2,5,11H2/p+1

AuxInfo 1/1/N:7,8,1,2,9,3,4,10,5,6,11,12,13/E:(1,2)(3,4)(6,7)(9,10)(12,13)/F:m/E:m/rA:25nCCCCCCCCCCN+OOHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;;s7s8;s10;s5s9;s6s9;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;/rC:2.4229,1.0075,0;2.4229,-1.0029,0;3.2903,.4998,0;3.2903,-.5011,0;1.5554,.5054,0;1.5554,-.5054,0;4.2423,.8089,0;4.2421,-.8105,0;;4.8306,-.0007,0;6.1311,1.1703,0;.5942,.8178,0;.5941,-.8175,0;2.4241,1.5075,0;2.4238,-1.5029,0;4.039,1.2657,0;4.6753,1.0589,0;4.6751,-1.0606,0;4.0387,-1.2672,0;-.3715,-.3346,0;-.3716,.3346,0;5.2022,-.3353,0;5.7965,1.5419,0;6.4657,.7987,0;6.5027,1.5049,0;

Duplicates ChEBI189818_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189818_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189818_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189818_p7.sdf

Formula	C₁₀H₁₂NO₂
MW	178.21
InChIKey	FQDRMHHCWZAXJM-FYNZHVBPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
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	0.89
logP	0.1244
PSA	46.1
MR	49.0951
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.85481
PM7_Total_Energy_ev	-2159.48071
PM7_Electronic_Energy_ev	-12325.87095
PM7_Dipole_Debye	16.77001
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.589
PM7_LUMO_Energy_ev	-3.834
PM7_COSMO_Area_square_ang	202.03
PM7_COSMO_Volue_cubic_ang	206.79
PM7_Electron_Affinity_ev	3.834
PM7_Ionization_Energy_ev	11.589
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-7.7115
PM7_Electronigativity_ev	7.7115
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	7.668244003868472
OPENEYE_Name	6,7-dihydro-5~{H}-cyclopenta[f][1,3]benzodioxol-6-ylammonium
SMILES	c1c2c(cc3c1OCO3)CC(C2)[NH3+]
Canonical_SMILES	[NH3+]C1Cc2c(C1)cc1c(c2)OCO1
InChI	1/C10H11NO2/c11-8-1-6-3-9-10(13-5-12-9)4-7(6)2-8/h3-4,8H,1-2,5,11H2/p+1/fC10H12NO2/h11H/q+1
InChI_3D	1S/C10H11NO2/c11-8-1-6-3-9-10(13-5-12-9)4-7(6)2-8/h3-4,8H,1-2,5,11H2/p+1
AuxInfo	1/1/N:7,8,1,2,9,3,4,10,5,6,11,12,13/E:(1,2)(3,4)(6,7)(9,10)(12,13)/F:m/E:m/rA:25nCCCCCCCCCCN+OOHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;;s7s8;s10;s5s9;s6s9;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;/rC:2.4229,1.0075,0;2.4229,-1.0029,0;3.2903,.4998,0;3.2903,-.5011,0;1.5554,.5054,0;1.5554,-.5054,0;4.2423,.8089,0;4.2421,-.8105,0;;4.8306,-.0007,0;6.1311,1.1703,0;.5942,.8178,0;.5941,-.8175,0;2.4241,1.5075,0;2.4238,-1.5029,0;4.039,1.2657,0;4.6753,1.0589,0;4.6751,-1.0606,0;4.0387,-1.2672,0;-.3715,-.3346,0;-.3716,.3346,0;5.2022,-.3353,0;5.7965,1.5419,0;6.4657,.7987,0;6.5027,1.5049,0;
Duplicates	ChEBI189818_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189818_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189818_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189818_p7.sdf