CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6803 (3067)

Formula C₁₀H₁₁N₃OS

MW 221.28

InChIKey RRVIAQKBTUQODI-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.4628

PSA 73.47

MR 62.0247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.3117

PM7_Total_Energy_ev -2406.99855

PM7_Electronic_Energy_ev -14424.20362

PM7_Dipole_Debye 4.10313

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 238.85

PM7_COSMO_Volue_cubic_ang 246.66

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 3.2446096602434076

OPENEYE_Name 1-(1,3-benzothiazol-2-yl)-1,3-dimethyl-urea

SMILES c1ccc2c(c1)nc(s2)N(C(=O)NC)C

Canonical_SMILES CNC(=O)N(c1nc2c(s1)cccc2)C

InChI 1/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)/f/h11H

InChI_3D 1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)

AuxInfo 1/1/N:9,10,1,2,3,4,5,6,8,7,12,11,13,14,15/F:m/rA:26nCCCCCCCCCCNNNOSHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5d7;s8s9;s7s8s10;d8;s6s7;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.5358,-.3636,0;4.0359,-1.2297,0;5.5357,1.3685,0;2.6938,-.3125,0;5.0359,-1.2297,0;5.0358,.5024,0;6.5358,-.3635,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.0359,-.7297,0;4.0359,-1.7297,0;3.5359,-1.2297,0;5.1027,1.6184,0;5.9688,1.1185,0;5.7857,1.8015,0;5.2859,-1.6626,0;

Duplicates ChEBI6803

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6803.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6803.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6803.sdf

Formula	C₁₀H₁₁N₃OS
MW	221.28
InChIKey	RRVIAQKBTUQODI-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.4628
PSA	73.47
MR	62.0247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.3117
PM7_Total_Energy_ev	-2406.99855
PM7_Electronic_Energy_ev	-14424.20362
PM7_Dipole_Debye	4.10313
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	238.85
PM7_COSMO_Volue_cubic_ang	246.66
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	3.2446096602434076
OPENEYE_Name	1-(1,3-benzothiazol-2-yl)-1,3-dimethyl-urea
SMILES	c1ccc2c(c1)nc(s2)N(C(=O)NC)C
Canonical_SMILES	CNC(=O)N(c1nc2c(s1)cccc2)C
InChI	1/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)/f/h11H
InChI_3D	1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)
AuxInfo	1/1/N:9,10,1,2,3,4,5,6,8,7,12,11,13,14,15/F:m/rA:26nCCCCCCCCCCNNNOSHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5d7;s8s9;s7s8s10;d8;s6s7;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.5358,-.3636,0;4.0359,-1.2297,0;5.5357,1.3685,0;2.6938,-.3125,0;5.0359,-1.2297,0;5.0358,.5024,0;6.5358,-.3635,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.0359,-.7297,0;4.0359,-1.7297,0;3.5359,-1.2297,0;5.1027,1.6184,0;5.9688,1.1185,0;5.7857,1.8015,0;5.2859,-1.6626,0;
Duplicates	ChEBI6803
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6803.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6803.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6803.sdf