CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181575 (97079)

Formula C₁₁H₁₂N₂OS

MW 220.29

InChIKey VVUVJGRVEYHIHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.1979

PSA 53.6

MR 65.347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.22798

PM7_Total_Energy_ev -2356.66493

PM7_Electronic_Energy_ev -14305.83711

PM7_Dipole_Debye 1.737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.409

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 235.93

PM7_COSMO_Volue_cubic_ang 250.16

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 8.409

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 2.7021125438482527

OPENEYE_Name 4-(1,3-benzothiazol-2-yl)morpholine

SMILES c1ccc2c(c1)nc(s2)N3CCOCC3

Canonical_SMILES O1CCN(CC1)c1nc2c(s1)cccc2

InChI 1/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2

InChI_3D 1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2

AuxInfo 1/0/N:1,2,3,4,8,9,10,11,5,6,7,12,13,14,15/E:(5,6)(7,8)/rA:27nCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s5d7;s7s8s9;s10s11;s6s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;/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;4.7832,1.3699,0;4.7833,-.3651,0;5.7884,1.3699,0;5.7885,-.3651,0;2.6938,-.3125,0;4.2858,.5024,0;6.2962,.5025,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.3131,1.54,0;4.8696,1.8624,0;4.8697,-.8576,0;4.3132,-.5352,0;5.7006,1.8622,0;6.2576,1.5428,0;6.2577,-.5379,0;5.7008,-.8573,0;

Duplicates ChEBI181575

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181575.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181575.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181575.sdf

Formula	C₁₁H₁₂N₂OS
MW	220.29
InChIKey	VVUVJGRVEYHIHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.1979
PSA	53.6
MR	65.347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.22798
PM7_Total_Energy_ev	-2356.66493
PM7_Electronic_Energy_ev	-14305.83711
PM7_Dipole_Debye	1.737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.409
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	235.93
PM7_COSMO_Volue_cubic_ang	250.16
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	8.409
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	2.7021125438482527
OPENEYE_Name	4-(1,3-benzothiazol-2-yl)morpholine
SMILES	c1ccc2c(c1)nc(s2)N3CCOCC3
Canonical_SMILES	O1CCN(CC1)c1nc2c(s1)cccc2
InChI	1/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2
InChI_3D	1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2
AuxInfo	1/0/N:1,2,3,4,8,9,10,11,5,6,7,12,13,14,15/E:(5,6)(7,8)/rA:27nCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s5d7;s7s8s9;s10s11;s6s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;/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;4.7832,1.3699,0;4.7833,-.3651,0;5.7884,1.3699,0;5.7885,-.3651,0;2.6938,-.3125,0;4.2858,.5024,0;6.2962,.5025,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.3131,1.54,0;4.8696,1.8624,0;4.8697,-.8576,0;4.3132,-.5352,0;5.7006,1.8622,0;6.2576,1.5428,0;6.2577,-.5379,0;5.7008,-.8573,0;
Duplicates	ChEBI181575
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181575.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181575.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181575.sdf