CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111828_s0 (12918)

Formula C₁₄H₁₇NO₃S

MW 279.35

InChIKey CUZJMEAEHQXSLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.352

PSA 64.07

MR 78.3455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.41106

PM7_Total_Energy_ev -3197.4069

PM7_Electronic_Energy_ev -22484.77997

PM7_Dipole_Debye 4.20168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 283.68

PM7_COSMO_Volue_cubic_ang 321.6

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 2.6801831446540882

OPENEYE_Name (6~{a}~{R})-2,3-dimethoxy-6~{a},7,8,9-tetrahydro-6~{H}-pyrrolo[2,1-c][1,4]benzothiazepin-11-one

SMILES c1c2c(cc(c1OC)OC)SCC3CCCN3C2=O

Canonical_SMILES COc1cc2c(cc1OC)SC[C@@H]1N(C2=O)CCC1

InChI 1/C14H17NO3S/c1-17-11-6-10-13(7-12(11)18-2)19-8-9-4-3-5-15(9)14(10)16/h6-7,9H,3-5,8H2,1-2H3

InChI_3D 1S/C14H17NO3S/c1-17-11-6-10-13(7-12(11)18-2)19-8-9-4-3-5-15(9)14(10)16/h6-7,9H,3-5,8H2,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:13,14,8,9,10,1,2,11,12,3,4,5,6,7,15,16,17,18,19/rA:36cCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;;s8;s8;;s9s11;;;s7s10s12;d7;s4s13;s5s14;s6s11;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;1,-1.7321,0;-.5,-.866,0;1,0,0;1.5,-.866,0;0,-1.7321,0;-1.4888,-.717,0;-3.7191,-2.0108,0;-3.0725,-2.7736,0;-3.1934,-1.1601,0;-1.3209,-2.9577,0;-2.1472,-2.3944,0;2.5,.866,0;3,-1.7321,0;-2.2219,-1.3972,0;-1.7836,.2386,0;1.5,.866,0;2.5,-.866,0;-.3653,-2.6629,0;-.25,.433,0;1.25,-2.1651,0;-4.0646,-2.3721,0;-4.1146,-1.7049,0;-2.8355,-3.2139,0;-3.4856,-3.0552,0;-3.6439,-.9431,0;-3.0247,-.6894,0;-1.0709,-3.3907,0;-1.6874,-3.2978,0;-1.7141,-2.1444,0;2.5,.366,0;2.5,1.366,0;3,.866,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;

Duplicates CHEMBL111828_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111828_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111828_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111828_s0.sdf

Formula	C₁₄H₁₇NO₃S
MW	279.35
InChIKey	CUZJMEAEHQXSLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.352
PSA	64.07
MR	78.3455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.41106
PM7_Total_Energy_ev	-3197.4069
PM7_Electronic_Energy_ev	-22484.77997
PM7_Dipole_Debye	4.20168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	283.68
PM7_COSMO_Volue_cubic_ang	321.6
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	2.6801831446540882
OPENEYE_Name	(6~{a}~{R})-2,3-dimethoxy-6~{a},7,8,9-tetrahydro-6~{H}-pyrrolo[2,1-c][1,4]benzothiazepin-11-one
SMILES	c1c2c(cc(c1OC)OC)SCC3CCCN3C2=O
Canonical_SMILES	COc1cc2c(cc1OC)SC[C@@H]1N(C2=O)CCC1
InChI	1/C14H17NO3S/c1-17-11-6-10-13(7-12(11)18-2)19-8-9-4-3-5-15(9)14(10)16/h6-7,9H,3-5,8H2,1-2H3
InChI_3D	1S/C14H17NO3S/c1-17-11-6-10-13(7-12(11)18-2)19-8-9-4-3-5-15(9)14(10)16/h6-7,9H,3-5,8H2,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:13,14,8,9,10,1,2,11,12,3,4,5,6,7,15,16,17,18,19/rA:36cCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;;s8;s8;;s9s11;;;s7s10s12;d7;s4s13;s5s14;s6s11;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;1,-1.7321,0;-.5,-.866,0;1,0,0;1.5,-.866,0;0,-1.7321,0;-1.4888,-.717,0;-3.7191,-2.0108,0;-3.0725,-2.7736,0;-3.1934,-1.1601,0;-1.3209,-2.9577,0;-2.1472,-2.3944,0;2.5,.866,0;3,-1.7321,0;-2.2219,-1.3972,0;-1.7836,.2386,0;1.5,.866,0;2.5,-.866,0;-.3653,-2.6629,0;-.25,.433,0;1.25,-2.1651,0;-4.0646,-2.3721,0;-4.1146,-1.7049,0;-2.8355,-3.2139,0;-3.4856,-3.0552,0;-3.6439,-.9431,0;-3.0247,-.6894,0;-1.0709,-3.3907,0;-1.6874,-3.2978,0;-1.7141,-2.1444,0;2.5,.366,0;2.5,1.366,0;3,.866,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;
Duplicates	CHEMBL111828_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111828_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111828_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111828_s0.sdf