CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17545_t0 (6458)

Formula C₁₀H₁₀N₂O

MW 174.2

InChIKey ZLIGRGHTISHYNH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 2.1704

PSA 48.38

MR 52.4862

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.43209

PM7_Total_Energy_ev -2029.10073

PM7_Electronic_Energy_ev -11106.41552

PM7_Dipole_Debye 3.14098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.511

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 207.66

PM7_COSMO_Volue_cubic_ang 212.1

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 8.511

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.341

PM7_Electronigativity_ev 4.341

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.259506115107914

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

SMILES c1ccc2c(c1)c(c[nH]2)CC=NO

Canonical_SMILES O/N=C/Cc1c[nH]c2c1cccc2

InChI 1/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2

InChI_3D 1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6+

AuxInfo 1/0/N:1,2,3,4,10,9,5,7,6,8,12,11,13/rA:23nCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7s9;w9;s5s8;s11;s1;s2;s3;s4;s5;s9;s10;s10;s12;s13;/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;4.2899,-2.4226,0;2.6938,1.3169,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.9772,-2.5862,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;5.0879,-3.4777,0;

Duplicates ChEBI17545_t0;ChEBI48577_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17545_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17545_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17545_t0.sdf

Formula	C₁₀H₁₀N₂O
MW	174.2
InChIKey	ZLIGRGHTISHYNH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	2.1704
PSA	48.38
MR	52.4862
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.43209
PM7_Total_Energy_ev	-2029.10073
PM7_Electronic_Energy_ev	-11106.41552
PM7_Dipole_Debye	3.14098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.511
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	207.66
PM7_COSMO_Volue_cubic_ang	212.1
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	8.511
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.341
PM7_Electronigativity_ev	4.341
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.259506115107914
OPENEYE_Name	(1~{E})-2-(1~{H}-indol-3-yl)acetaldehyde oxime
SMILES	c1ccc2c(c1)c(c[nH]2)CC=NO
Canonical_SMILES	O/N=C/Cc1c[nH]c2c1cccc2
InChI	1/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2
InChI_3D	1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6+
AuxInfo	1/0/N:1,2,3,4,10,9,5,7,6,8,12,11,13/rA:23nCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7s9;w9;s5s8;s11;s1;s2;s3;s4;s5;s9;s10;s10;s12;s13;/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;4.2899,-2.4226,0;2.6938,1.3169,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.9772,-2.5862,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;5.0879,-3.4777,0;
Duplicates	ChEBI17545_t0;ChEBI48577_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17545_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17545_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17545_t0.sdf