CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50701_s0_t1 (14490)

Formula C₇H₁₅NOS

MW 161.26

InChIKey AZZKZHMUPCPGEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.6762

PSA 54.73

MR 48.092

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.01425

PM7_Total_Energy_ev -1718.9925

PM7_Electronic_Energy_ev -8552.78525

PM7_Dipole_Debye 3.52567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 221.38

PM7_COSMO_Volue_cubic_ang 218.78

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -4.5725

PM7_Electronigativity_ev 4.5725

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 2.672600824491883

OPENEYE_Name 1-methylsulfanyl-6-nitroso-hexane

SMILES C(CCCCCSC)N=O

Canonical_SMILES CSCCCCCCN=O

InChI 1/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h2-7H2,1H3

InChI_3D 1S/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h2-7H2,1H3

AuxInfo 1/0/N:2,4,5,3,6,1,7,8,9,10/rA:25nCCCCCCCNOSHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s1;d8;s2s7;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;7,0,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;-1,0,0;-1.5,-.866,0;6,0,0;0,-.5,0;0,.5,0;7,.5,0;7,-.5,0;7.5,0,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4,.5,0;4,-.5,0;5,.5,0;5,-.5,0;

Duplicates ChEBI50701_s0_t1;ChEBI134681_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50701_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50701_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50701_s0_t1.sdf

Formula	C₇H₁₅NOS
MW	161.26
InChIKey	AZZKZHMUPCPGEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.6762
PSA	54.73
MR	48.092
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.01425
PM7_Total_Energy_ev	-1718.9925
PM7_Electronic_Energy_ev	-8552.78525
PM7_Dipole_Debye	3.52567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	221.38
PM7_COSMO_Volue_cubic_ang	218.78
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-4.5725
PM7_Electronigativity_ev	4.5725
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	2.672600824491883
OPENEYE_Name	1-methylsulfanyl-6-nitroso-hexane
SMILES	C(CCCCCSC)N=O
Canonical_SMILES	CSCCCCCCN=O
InChI	1/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h2-7H2,1H3
InChI_3D	1S/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h2-7H2,1H3
AuxInfo	1/0/N:2,4,5,3,6,1,7,8,9,10/rA:25nCCCCCCCNOSHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s1;d8;s2s7;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;7,0,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;-1,0,0;-1.5,-.866,0;6,0,0;0,-.5,0;0,.5,0;7,.5,0;7,-.5,0;7.5,0,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4,.5,0;4,-.5,0;5,.5,0;5,-.5,0;
Duplicates	ChEBI50701_s0_t1;ChEBI134681_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50701_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50701_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50701_s0_t1.sdf