CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181462 (97003)

Formula C₁₀H₉NO₂

MW 175.19

InChIKey GDVCEQRAPMIJBG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 1.989

PSA 42.09

MR 50.1782

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.68163

PM7_Total_Energy_ev -2125.39867

PM7_Electronic_Energy_ev -11524.25388

PM7_Dipole_Debye 4.85169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 199.43

PM7_COSMO_Volue_cubic_ang 207.32

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.213

PM7_Global_Hardness_ev 4.1065

PM7_Global_Softness_ev 0.24351637647631802

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -1.026625

PM7_Electrophilicity_ev 2.692500456593206

OPENEYE_Name 4-methoxy-1~{H}-indole-3-carbaldehyde

SMILES c1cc2c(c(c[nH]2)C=O)c(c1)OC

Canonical_SMILES COc1cccc2c1c(C=O)c[nH]2

InChI 1/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3

InChI_3D 1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3

AuxInfo 1/0/N:10,1,2,3,4,9,6,7,8,5,11,12,13/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;s6;;s4s7;d9;s8s10;s1;s2;s3;s4;s9;s10;s10;s10;s11;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.0028,-1.2636,0;.0012,-1.9973,0;2.6938,1.3169,0;3.9809,-1.4715,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.6682,-1.6351,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;2.8483,1.7924,0;

Duplicates ChEBI181462

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181462.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181462.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181462.sdf

Formula	C₁₀H₉NO₂
MW	175.19
InChIKey	GDVCEQRAPMIJBG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	1.989
PSA	42.09
MR	50.1782
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.68163
PM7_Total_Energy_ev	-2125.39867
PM7_Electronic_Energy_ev	-11524.25388
PM7_Dipole_Debye	4.85169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	199.43
PM7_COSMO_Volue_cubic_ang	207.32
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.213
PM7_Global_Hardness_ev	4.1065
PM7_Global_Softness_ev	0.24351637647631802
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-1.026625
PM7_Electrophilicity_ev	2.692500456593206
OPENEYE_Name	4-methoxy-1~{H}-indole-3-carbaldehyde
SMILES	c1cc2c(c(c[nH]2)C=O)c(c1)OC
Canonical_SMILES	COc1cccc2c1c(C=O)c[nH]2
InChI	1/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3
InChI_3D	1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3
AuxInfo	1/0/N:10,1,2,3,4,9,6,7,8,5,11,12,13/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;s6;;s4s7;d9;s8s10;s1;s2;s3;s4;s9;s10;s10;s10;s11;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.0028,-1.2636,0;.0012,-1.9973,0;2.6938,1.3169,0;3.9809,-1.4715,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.6682,-1.6351,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;2.8483,1.7924,0;
Duplicates	ChEBI181462
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181462.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181462.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181462.sdf