CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189818_p0 (103961)

Formula C₁₀H₁₁NO₂

MW 177.2

InChIKey FQDRMHHCWZAXJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

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 0.89

logP 1.5415

PSA 44.48

MR 47.8374

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.23346

PM7_Total_Energy_ev -2152.6663

PM7_Electronic_Energy_ev -12063.83178

PM7_Dipole_Debye 1.79904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.03

PM7_COSMO_Area_square_ang 200.3

PM7_COSMO_Volue_cubic_ang 205.09

PM7_Electron_Affinity_ev 0.03

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -4.3465

PM7_Electronigativity_ev 4.3465

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 2.1883542511293874

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

SMILES c1c2c(cc3c1OCO3)CC(C2)N

Canonical_SMILES NC1Cc2c(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

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

AuxInfo 1/0/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)/rA:24nCCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;;s7s8;s10;s5s9;s6s9;s1;s2;s7;s7;s8;s8;s9;s9;s10;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;6.131,-1.1717,0;.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,.3339,0;6.6066,-1.0173,0;6.0271,-1.6608,0;

Duplicates ChEBI189818_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189818_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189818_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189818_p0.sdf

Formula	C₁₀H₁₁NO₂
MW	177.2
InChIKey	FQDRMHHCWZAXJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
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	0.89
logP	1.5415
PSA	44.48
MR	47.8374
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.23346
PM7_Total_Energy_ev	-2152.6663
PM7_Electronic_Energy_ev	-12063.83178
PM7_Dipole_Debye	1.79904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.03
PM7_COSMO_Area_square_ang	200.3
PM7_COSMO_Volue_cubic_ang	205.09
PM7_Electron_Affinity_ev	0.03
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-4.3465
PM7_Electronigativity_ev	4.3465
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	2.1883542511293874
OPENEYE_Name	6,7-dihydro-5~{H}-cyclopenta[f][1,3]benzodioxol-6-amine
SMILES	c1c2c(cc3c1OCO3)CC(C2)N
Canonical_SMILES	NC1Cc2c(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
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
AuxInfo	1/0/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)/rA:24nCCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;;s7s8;s10;s5s9;s6s9;s1;s2;s7;s7;s8;s8;s9;s9;s10;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;6.131,-1.1717,0;.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,.3339,0;6.6066,-1.0173,0;6.0271,-1.6608,0;
Duplicates	ChEBI189818_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189818_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189818_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189818_p0.sdf