CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18086 (6816)

Formula C₁₀H₉NO

MW 159.19

InChIKey WHOOUMGHGSPMGR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 1.9093

PSA 32.86

MR 48.2717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.92208

PM7_Total_Energy_ev -1830.36348

PM7_Electronic_Energy_ev -9727.78133

PM7_Dipole_Debye 3.13234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev -0.098

PM7_COSMO_Area_square_ang 191.29

PM7_COSMO_Volue_cubic_ang 195.3

PM7_Electron_Affinity_ev 0.098

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.2455

PM7_Electronigativity_ev 4.2455

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.172907805907173

OPENEYE_Name 2-(1~{H}-indol-3-yl)acetaldehyde

SMILES c1ccc2c(c1)c(c[nH]2)CC=O

Canonical_SMILES O=CCc1c[nH]c2c1cccc2

InChI 1/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2

InChI_3D 1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2

AuxInfo 1/0/N:1,2,3,4,10,9,5,7,6,8,11,12/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7s9;s5s8;d9;s1;s2;s3;s4;s5;s9;s10;s10;s11;/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;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.8008,-2.3186,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;

Duplicates ChEBI18086

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18086.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18086.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18086.sdf

Formula	C₁₀H₉NO
MW	159.19
InChIKey	WHOOUMGHGSPMGR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	1.9093
PSA	32.86
MR	48.2717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.92208
PM7_Total_Energy_ev	-1830.36348
PM7_Electronic_Energy_ev	-9727.78133
PM7_Dipole_Debye	3.13234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	-0.098
PM7_COSMO_Area_square_ang	191.29
PM7_COSMO_Volue_cubic_ang	195.3
PM7_Electron_Affinity_ev	0.098
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.2455
PM7_Electronigativity_ev	4.2455
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.172907805907173
OPENEYE_Name	2-(1~{H}-indol-3-yl)acetaldehyde
SMILES	c1ccc2c(c1)c(c[nH]2)CC=O
Canonical_SMILES	O=CCc1c[nH]c2c1cccc2
InChI	1/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
InChI_3D	1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
AuxInfo	1/0/N:1,2,3,4,10,9,5,7,6,8,11,12/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7s9;s5s8;d9;s1;s2;s3;s4;s5;s9;s10;s10;s11;/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;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.8008,-2.3186,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;
Duplicates	ChEBI18086
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18086.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18086.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18086.sdf