CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9171 (4135)

Formula C₉H₉N

MW 131.18

InChIKey ZFRKQXVRDFCRJG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.4763

PSA 15.79

MR 43.2647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.91528

PM7_Total_Energy_ev -1412.74867

PM7_Electronic_Energy_ev -7307.59381

PM7_Dipole_Debye 1.75974

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.28

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 169.91

PM7_COSMO_Volue_cubic_ang 167.38

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 8.28

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -4.1535

PM7_Electronigativity_ev 4.1535

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 2.0903383315158126

OPENEYE_Name 3-methyl-1~{H}-indole

SMILES c1ccc2c(c1)c(c[nH]2)C

Canonical_SMILES Cc1c[nH]c2c1cccc2

InChI 1/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3

InChI_3D 1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3

AuxInfo 1/0/N:9,1,2,3,4,5,7,6,8,10/rA:19nCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s5s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.1573,-1.7391,0;2.8483,1.7924,0;

Duplicates ChEBI9171

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9171.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9171.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9171.sdf

Formula	C₉H₉N
MW	131.18
InChIKey	ZFRKQXVRDFCRJG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.4763
PSA	15.79
MR	43.2647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.91528
PM7_Total_Energy_ev	-1412.74867
PM7_Electronic_Energy_ev	-7307.59381
PM7_Dipole_Debye	1.75974
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.28
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	169.91
PM7_COSMO_Volue_cubic_ang	167.38
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	8.28
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-4.1535
PM7_Electronigativity_ev	4.1535
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	2.0903383315158126
OPENEYE_Name	3-methyl-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)C
Canonical_SMILES	Cc1c[nH]c2c1cccc2
InChI	1/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
InChI_3D	1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
AuxInfo	1/0/N:9,1,2,3,4,5,7,6,8,10/rA:19nCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s5s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.1573,-1.7391,0;2.8483,1.7924,0;
Duplicates	ChEBI9171
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9171.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9171.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9171.sdf