CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17545_t1 (6459)

Formula C₁₀H₁₀N₂O

MW 174.2

InChIKey WLIMPVVYNRRLOD-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 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.4768

PSA 45.22

MR 52.8097

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.05286

PM7_Total_Energy_ev -2028.3902

PM7_Electronic_Energy_ev -11048.68724

PM7_Dipole_Debye 4.00713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 208.34

PM7_COSMO_Volue_cubic_ang 214.61

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 2.6325552493109496

OPENEYE_Name 3-(2-nitrosoethyl)-1~{H}-indole

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

Canonical_SMILES O=NCCc1c[nH]c2c1cccc2

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

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

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;s9;s5s8;d11;s1;s2;s3;s4;s5;s9;s9;s10;s10;s12;/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;3.6207,-3.1657,0;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;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;

Duplicates ChEBI17545_t1;ChEBI48577_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17545_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17545_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17545_t1.sdf

Formula	C₁₀H₁₀N₂O
MW	174.2
InChIKey	WLIMPVVYNRRLOD-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	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.4768
PSA	45.22
MR	52.8097
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.05286
PM7_Total_Energy_ev	-2028.3902
PM7_Electronic_Energy_ev	-11048.68724
PM7_Dipole_Debye	4.00713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	208.34
PM7_COSMO_Volue_cubic_ang	214.61
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	2.6325552493109496
OPENEYE_Name	3-(2-nitrosoethyl)-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)CCN=O
Canonical_SMILES	O=NCCc1c[nH]c2c1cccc2
InChI	1/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11H,5-6H2
InChI_3D	1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11H,5-6H2
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;s9;s5s8;d11;s1;s2;s3;s4;s5;s9;s9;s10;s10;s12;/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;3.6207,-3.1657,0;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;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;
Duplicates	ChEBI17545_t1;ChEBI48577_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17545_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17545_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17545_t1.sdf