CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109867 (10634)

Formula C₁₈H₁₇N₃O₃S

MW 355.41

InChIKey DZXJXBFNYWTJJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.4519

PSA 94.89

MR 101.515

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.66047

PM7_Total_Energy_ev -4060.94498

PM7_Electronic_Energy_ev -30637.8726

PM7_Dipole_Debye 7.8691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 351.52

PM7_COSMO_Volue_cubic_ang 394.22

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -4.733

PM7_Electronigativity_ev 4.733

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 2.9623497751917482

OPENEYE_Name 11-benzoyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

SMILES c1ccc(cc1)C(=O)N2Cc3c(c4c(s3)nc(oc4=O)N(C)C)CC2

Canonical_SMILES O=C(c1ccccc1)N1CCc2c(C1)sc1c2c(=O)oc(n1)N(C)C

InChI 1/C18H17N3O3S/c1-20(2)18-19-15-14(17(23)24-18)12-8-9-21(10-13(12)25-15)16(22)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3

InChI_3D 1S/C18H17N3O3S/c1-20(2)18-19-15-14(17(23)24-18)12-8-9-21(10-13(12)25-15)16(22)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,4,5,14,16,15,7,8,9,6,10,13,11,12,19,21,20,23,22,24,25/E:(1,2)(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d8;d6;s6;;s7;s8;s9;s14;;;s10d12;s13s15s16;s12s17s18;d11;d13;s11s12;s9s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:8.4147,-2.6433,0;7.4353,-2.8454,0;8.7349,-1.6959,0;6.7693,-2.0924,0;8.0689,-.943,0;1.9631,-.4291,0;7.0827,-1.1374,0;2.9631,-.4326,0;3.2835,.528,0;1.6566,.5296,0;1.2916,-1.175,0;;5.9234,.1734,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;-1.6505,-.5251,0;-1.28,1.1669,0;.6786,.7423,0;4.9434,-.0258,0;-.9769,.2139,0;1.5975,-2.1271,0;6.2408,1.1217,0;.3065,-.9587,0;2.4666,1.122,0;8.7459,-3.0178,0;7.2772,-3.3198,0;9.225,-1.597,0;6.2796,-2.1935,0;8.229,-.4693,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;-1.281,-.8619,0;-2.02,-.1883,0;-1.9874,-.8946,0;-.8036,1.3184,0;-1.7565,1.0153,0;-1.4316,1.6433,0;

Duplicates CHEMBL109867

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109867.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109867.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109867.sdf

Formula	C₁₈H₁₇N₃O₃S
MW	355.41
InChIKey	DZXJXBFNYWTJJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.4519
PSA	94.89
MR	101.515
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.66047
PM7_Total_Energy_ev	-4060.94498
PM7_Electronic_Energy_ev	-30637.8726
PM7_Dipole_Debye	7.8691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	351.52
PM7_COSMO_Volue_cubic_ang	394.22
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-4.733
PM7_Electronigativity_ev	4.733
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	2.9623497751917482
OPENEYE_Name	11-benzoyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
SMILES	c1ccc(cc1)C(=O)N2Cc3c(c4c(s3)nc(oc4=O)N(C)C)CC2
Canonical_SMILES	O=C(c1ccccc1)N1CCc2c(C1)sc1c2c(=O)oc(n1)N(C)C
InChI	1/C18H17N3O3S/c1-20(2)18-19-15-14(17(23)24-18)12-8-9-21(10-13(12)25-15)16(22)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChI_3D	1S/C18H17N3O3S/c1-20(2)18-19-15-14(17(23)24-18)12-8-9-21(10-13(12)25-15)16(22)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,5,14,16,15,7,8,9,6,10,13,11,12,19,21,20,23,22,24,25/E:(1,2)(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d8;d6;s6;;s7;s8;s9;s14;;;s10d12;s13s15s16;s12s17s18;d11;d13;s11s12;s9s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:8.4147,-2.6433,0;7.4353,-2.8454,0;8.7349,-1.6959,0;6.7693,-2.0924,0;8.0689,-.943,0;1.9631,-.4291,0;7.0827,-1.1374,0;2.9631,-.4326,0;3.2835,.528,0;1.6566,.5296,0;1.2916,-1.175,0;;5.9234,.1734,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;-1.6505,-.5251,0;-1.28,1.1669,0;.6786,.7423,0;4.9434,-.0258,0;-.9769,.2139,0;1.5975,-2.1271,0;6.2408,1.1217,0;.3065,-.9587,0;2.4666,1.122,0;8.7459,-3.0178,0;7.2772,-3.3198,0;9.225,-1.597,0;6.2796,-2.1935,0;8.229,-.4693,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;-1.281,-.8619,0;-2.02,-.1883,0;-1.9874,-.8946,0;-.8036,1.3184,0;-1.7565,1.0153,0;-1.4316,1.6433,0;
Duplicates	CHEMBL109867
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109867.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109867.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109867.sdf