CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22990 (7404)

Formula C₁₁H₈N₂S

MW 200.26

InChIKey IYODIJVWGPRBGQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 0

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 3.25

logP 3.2914

PSA 56.92

MR 59.4067

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.54377

PM7_Total_Energy_ev -2007.01865

PM7_Electronic_Energy_ev -11489.08632

PM7_Dipole_Debye 3.48107

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.451

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 217.14

PM7_COSMO_Volue_cubic_ang 226.18

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.451

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 2.7963991961835055

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

SMILES c1ccc2c(c1)c(c[nH]2)c3nccs3

Canonical_SMILES c1csc(n1)c1c[nH]c2c1cccc2

InChI 1/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H

InChI_3D 1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,10,11,12,13,14/rA:22nCCCCCCCCCCCNNSHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d6s8;d4s8;s9;s5d11;s6s10;s7s11;s1;s2;s3;s4;s5;s6;s7;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.9563,-2.5755,0;3.2858,.5023,0;3.0048,-2.8832,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9551,-1.5741,0;2.6938,1.3169,0;2.4131,-2.0767,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.3608,-2.8694,0;3.7858,.5023,0;2.8511,-3.359,0;2.8483,1.7924,0;

Duplicates ChEBI22990

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022750-0000022999/ChEBI22990.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022750-0000022999/ChEBI22990.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022750-0000022999/ChEBI22990.sdf

Formula	C₁₁H₈N₂S
MW	200.26
InChIKey	IYODIJVWGPRBGQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	0
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	3.25
logP	3.2914
PSA	56.92
MR	59.4067
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.54377
PM7_Total_Energy_ev	-2007.01865
PM7_Electronic_Energy_ev	-11489.08632
PM7_Dipole_Debye	3.48107
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.451
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	217.14
PM7_COSMO_Volue_cubic_ang	226.18
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.451
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	2.7963991961835055
OPENEYE_Name	2-(1~{H}-indol-3-yl)thiazole
SMILES	c1ccc2c(c1)c(c[nH]2)c3nccs3
Canonical_SMILES	c1csc(n1)c1c[nH]c2c1cccc2
InChI	1/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H
InChI_3D	1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,10,11,12,13,14/rA:22nCCCCCCCCCCCNNSHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d6s8;d4s8;s9;s5d11;s6s10;s7s11;s1;s2;s3;s4;s5;s6;s7;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.9563,-2.5755,0;3.2858,.5023,0;3.0048,-2.8832,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9551,-1.5741,0;2.6938,1.3169,0;2.4131,-2.0767,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.3608,-2.8694,0;3.7858,.5023,0;2.8511,-3.359,0;2.8483,1.7924,0;
Duplicates	ChEBI22990
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022750-0000022999/ChEBI22990.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022750-0000022999/ChEBI22990.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022750-0000022999/ChEBI22990.sdf