CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32179_m2_p7 (10097)

Formula C₁₀H₁₆N₃S

MW 210.32

InChIKey DHSSDEDRBUKTQY-QKLLGALSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 2.0452

PSA 71.59

MR 65.6711

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.61406

PM7_Total_Energy_ev -2172.57159

PM7_Electronic_Energy_ev -13928.61514

PM7_Dipole_Debye 6.73144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.476

PM7_LUMO_Energy_ev -3.901

PM7_COSMO_Area_square_ang 240.9

PM7_COSMO_Volue_cubic_ang 261.03

PM7_Electron_Affinity_ev 3.901

PM7_Ionization_Energy_ev 11.476

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -7.6885

PM7_Electronigativity_ev 7.6885

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 7.803700627062706

OPENEYE_Name (6~{R})-6-allyl-5,6,7,8-tetrahydro-4~{H}-thiazolo[4,5-d]azepin-6-ium-2-amine

SMILES c12c(sc(n1)N)CC[NH+](CC2)CC=C

Canonical_SMILES C=CC[N@H+]1CCc2c(CC1)nc(s2)N

InChI 1/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)/p+1/fC10H16N3S/h13H,11H2/q+1

InChI_3D 1S/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)/p+1

AuxInfo 1/1/N:4,5,6,7,10,8,9,1,2,3,13,11,12,14/F:m/rA:30cCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2;s6;s7;s5;s1d3;s8s9s10;s3;s2s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s12;/rC:2.1989,-.4923,0;2.2003,.5077,0;3.7428,.0008,0;-1.9988,-2.705,0;-2.1487,-1.7163,0;1.4131,-1.1217,0;1.4123,1.1345,0;.434,-.9043,0;.4318,.9084,0;-1.3673,-1.0922,0;3.15,-.8066,0;;4.7428,-.0042,0;3.1582,.8139,0;-2.3895,-3.0171,0;-1.5332,-2.8873,0;-2.6142,-1.534,0;1.8051,-1.4321,0;1.1983,-1.5732,0;1.1945,1.5846,0;1.8027,1.4469,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.0561,1.0176,0;.4302,1.4084,0;-1.0553,-1.4829,0;-1.6794,-.7015,0;4.9949,.4276,0;4.9906,-.4384,0;-.3918,.3106,0;

Duplicates ChEBI32179_m2_p7;ChEBI93327_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32179_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32179_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32179_m2_p7.sdf

Formula	C₁₀H₁₆N₃S
MW	210.32
InChIKey	DHSSDEDRBUKTQY-QKLLGALSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	2.0452
PSA	71.59
MR	65.6711
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.61406
PM7_Total_Energy_ev	-2172.57159
PM7_Electronic_Energy_ev	-13928.61514
PM7_Dipole_Debye	6.73144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.476
PM7_LUMO_Energy_ev	-3.901
PM7_COSMO_Area_square_ang	240.9
PM7_COSMO_Volue_cubic_ang	261.03
PM7_Electron_Affinity_ev	3.901
PM7_Ionization_Energy_ev	11.476
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-7.6885
PM7_Electronigativity_ev	7.6885
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	7.803700627062706
OPENEYE_Name	(6~{R})-6-allyl-5,6,7,8-tetrahydro-4~{H}-thiazolo[4,5-d]azepin-6-ium-2-amine
SMILES	c12c(sc(n1)N)CC[NH+](CC2)CC=C
Canonical_SMILES	C=CC[N@H+]1CCc2c(CC1)nc(s2)N
InChI	1/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)/p+1/fC10H16N3S/h13H,11H2/q+1
InChI_3D	1S/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)/p+1
AuxInfo	1/1/N:4,5,6,7,10,8,9,1,2,3,13,11,12,14/F:m/rA:30cCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2;s6;s7;s5;s1d3;s8s9s10;s3;s2s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s12;/rC:2.1989,-.4923,0;2.2003,.5077,0;3.7428,.0008,0;-1.9988,-2.705,0;-2.1487,-1.7163,0;1.4131,-1.1217,0;1.4123,1.1345,0;.434,-.9043,0;.4318,.9084,0;-1.3673,-1.0922,0;3.15,-.8066,0;;4.7428,-.0042,0;3.1582,.8139,0;-2.3895,-3.0171,0;-1.5332,-2.8873,0;-2.6142,-1.534,0;1.8051,-1.4321,0;1.1983,-1.5732,0;1.1945,1.5846,0;1.8027,1.4469,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.0561,1.0176,0;.4302,1.4084,0;-1.0553,-1.4829,0;-1.6794,-.7015,0;4.9949,.4276,0;4.9906,-.4384,0;-.3918,.3106,0;
Duplicates	ChEBI32179_m2_p7;ChEBI93327_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32179_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32179_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32179_m2_p7.sdf