CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178975 (95032)

Formula C₁₀H₁₁NO₂

MW 177.2

InChIKey AVORYUIJMLOMPW-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 1.7488

PSA 40.46

MR 56.664

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.45355

PM7_Total_Energy_ev -2150.96624

PM7_Electronic_Energy_ev -12215.88339

PM7_Dipole_Debye 13.41831

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.376

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 199.89

PM7_COSMO_Volue_cubic_ang 213.33

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 7.376

PM7_Energy_Gap_ev 6.357

PM7_Global_Hardness_ev 3.1785

PM7_Global_Softness_ev 0.3146138115463269

PM7_Chemical_Potential_ev -4.1975

PM7_Electronigativity_ev 4.1975

PM7_Back_Donation_Energy_ev -0.794625

PM7_Electrophilicity_ev 2.7715913559855276

OPENEYE_Name 6-hydroxy-1,1-dimethyl-indol-1-ium-5-olate

SMILES c1c2c(cc(c1[O-])O)[N+](C=C2)(C)C

Canonical_SMILES Oc1cc2C=C[N+](c2cc1O)(C)C

InChI 1/C10H11NO2/c1-11(2)4-3-7-5-9(12)10(13)6-8(7)11/h3-6H,1-2H3,(H-,12,13)/f/h13H

InChI_3D 1S/C10H11NO2/c1-11(2)4-3-7-5-9(12)10(13)6-8(7)11/h3-6H,1-2H3,(H-,12,13)/p+1

AuxInfo 1/2/N:9,10,7,8,1,2,3,4,5,6,11,12,13/E:(1,2)/F:m/E:m/CRV:11+1,12-1/rA:24nCCCCCCCCCCN+O-OHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;;;s4s8s9s10;s5;s6;s1;s2;s7;s8;s9;s9;s9;s10;s10;s10;s13;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;2.2871,2.2305,0;4.2093,2.192,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;1.8303,2.0271,0;2.7439,2.4338,0;2.0837,2.6872,0;3.9593,2.625,0;4.4593,1.759,0;4.6423,2.442,0;-1.2998,1.252,0;

Duplicates ChEBI178975

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178975.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178975.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178975.sdf

Formula	C₁₀H₁₁NO₂
MW	177.2
InChIKey	AVORYUIJMLOMPW-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	1.7488
PSA	40.46
MR	56.664
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.45355
PM7_Total_Energy_ev	-2150.96624
PM7_Electronic_Energy_ev	-12215.88339
PM7_Dipole_Debye	13.41831
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.376
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	199.89
PM7_COSMO_Volue_cubic_ang	213.33
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	7.376
PM7_Energy_Gap_ev	6.357
PM7_Global_Hardness_ev	3.1785
PM7_Global_Softness_ev	0.3146138115463269
PM7_Chemical_Potential_ev	-4.1975
PM7_Electronigativity_ev	4.1975
PM7_Back_Donation_Energy_ev	-0.794625
PM7_Electrophilicity_ev	2.7715913559855276
OPENEYE_Name	6-hydroxy-1,1-dimethyl-indol-1-ium-5-olate
SMILES	c1c2c(cc(c1[O-])O)[N+](C=C2)(C)C
Canonical_SMILES	Oc1cc2C=C[N+](c2cc1O)(C)C
InChI	1/C10H11NO2/c1-11(2)4-3-7-5-9(12)10(13)6-8(7)11/h3-6H,1-2H3,(H-,12,13)/f/h13H
InChI_3D	1S/C10H11NO2/c1-11(2)4-3-7-5-9(12)10(13)6-8(7)11/h3-6H,1-2H3,(H-,12,13)/p+1
AuxInfo	1/2/N:9,10,7,8,1,2,3,4,5,6,11,12,13/E:(1,2)/F:m/E:m/CRV:11+1,12-1/rA:24nCCCCCCCCCCN+O-OHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;;;s4s8s9s10;s5;s6;s1;s2;s7;s8;s9;s9;s9;s10;s10;s10;s13;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;2.2871,2.2305,0;4.2093,2.192,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;1.8303,2.0271,0;2.7439,2.4338,0;2.0837,2.6872,0;3.9593,2.625,0;4.4593,1.759,0;4.6423,2.442,0;-1.2998,1.252,0;
Duplicates	ChEBI178975
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178975.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178975.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178975.sdf