CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108803_p7 (9434)

Formula C₁₆H₁₆N₃OS₂

MW 330.44

InChIKey LQMHETJXEAGMOZ-JZRUFNSMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.5918

PSA 116.9

MR 97.8641

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.54107

PM7_Total_Energy_ev -3381.92207

PM7_Electronic_Energy_ev -24823.28918

PM7_Dipole_Debye 5.74539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.488

PM7_LUMO_Energy_ev -4.015

PM7_COSMO_Area_square_ang 325.82

PM7_COSMO_Volue_cubic_ang 370.67

PM7_Electron_Affinity_ev 4.015

PM7_Ionization_Energy_ev 11.488

PM7_Energy_Gap_ev 7.473

PM7_Global_Hardness_ev 3.7365

PM7_Global_Softness_ev 0.26763013515321826

PM7_Chemical_Potential_ev -7.7515

PM7_Electronigativity_ev 7.7515

PM7_Back_Donation_Energy_ev -0.934125

PM7_Electrophilicity_ev 8.040378997725144

OPENEYE_Name (11~{R})-5-amino-11-benzyl-4,8-dithia-6-aza-11-azoniatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

SMILES c1ccc(cc1)C[NH+]2Cc3c(c4c(s3)nc(sc4=O)N)CC2

Canonical_SMILES Nc1nc2sc3c(c2c(=O)s1)CC[N@@H+](C3)Cc1ccccc1

InChI 1/C16H15N3OS2/c17-16-18-14-13(15(20)22-16)11-6-7-19(9-12(11)21-14)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,17,18)/p+1/fC16H16N3OS2/h19H,17H2/q+1

InChI_3D 1S/C16H15N3OS2/c17-16-18-14-13(15(20)22-16)11-6-7-19(9-12(11)21-14)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,17,18)/p+1

AuxInfo 1/1/N:1,2,3,4,5,13,15,16,14,8,7,9,6,10,11,12,19,17,18,20,21,22/E:(2,3)(4,5)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNN+NOSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s6;;s7;s9;s13;s8;s10d12;s14s15s16;s12;d11;s9s10;s11s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s18;/rC:7.9086,3.6983,0;8.2773,2.7688,0;6.92,3.8495,0;7.6512,1.9824,0;6.2939,3.0631,0;1.9631,-.4291,0;2.9631,-.4326,0;6.6563,2.1256,0;3.2835,.528,0;1.6566,.5296,0;1.2916,-1.175,0;;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;6.0334,1.3433,0;.6786,.7423,0;4.9434,-.0258,0;-.9769,.2139,0;1.5975,-2.1271,0;2.4666,1.122,0;.3065,-.9587,0;8.22,4.0895,0;8.7719,2.6954,0;6.7377,4.315,0;7.8356,1.5176,0;5.7997,3.1387,0;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;6.4246,1.0318,0;5.6423,1.6547,0;-1.3137,-.1556,0;-1.1284,.6904,0;5.3829,-.2643,0;

Duplicates CHEMBL108803_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108803_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108803_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108803_p7.sdf

Formula	C₁₆H₁₆N₃OS₂
MW	330.44
InChIKey	LQMHETJXEAGMOZ-JZRUFNSMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.5918
PSA	116.9
MR	97.8641
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.54107
PM7_Total_Energy_ev	-3381.92207
PM7_Electronic_Energy_ev	-24823.28918
PM7_Dipole_Debye	5.74539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.488
PM7_LUMO_Energy_ev	-4.015
PM7_COSMO_Area_square_ang	325.82
PM7_COSMO_Volue_cubic_ang	370.67
PM7_Electron_Affinity_ev	4.015
PM7_Ionization_Energy_ev	11.488
PM7_Energy_Gap_ev	7.473
PM7_Global_Hardness_ev	3.7365
PM7_Global_Softness_ev	0.26763013515321826
PM7_Chemical_Potential_ev	-7.7515
PM7_Electronigativity_ev	7.7515
PM7_Back_Donation_Energy_ev	-0.934125
PM7_Electrophilicity_ev	8.040378997725144
OPENEYE_Name	(11~{R})-5-amino-11-benzyl-4,8-dithia-6-aza-11-azoniatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
SMILES	c1ccc(cc1)C[NH+]2Cc3c(c4c(s3)nc(sc4=O)N)CC2
Canonical_SMILES	Nc1nc2sc3c(c2c(=O)s1)CC[N@@H+](C3)Cc1ccccc1
InChI	1/C16H15N3OS2/c17-16-18-14-13(15(20)22-16)11-6-7-19(9-12(11)21-14)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,17,18)/p+1/fC16H16N3OS2/h19H,17H2/q+1
InChI_3D	1S/C16H15N3OS2/c17-16-18-14-13(15(20)22-16)11-6-7-19(9-12(11)21-14)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,17,18)/p+1
AuxInfo	1/1/N:1,2,3,4,5,13,15,16,14,8,7,9,6,10,11,12,19,17,18,20,21,22/E:(2,3)(4,5)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNN+NOSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s6;;s7;s9;s13;s8;s10d12;s14s15s16;s12;d11;s9s10;s11s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s18;/rC:7.9086,3.6983,0;8.2773,2.7688,0;6.92,3.8495,0;7.6512,1.9824,0;6.2939,3.0631,0;1.9631,-.4291,0;2.9631,-.4326,0;6.6563,2.1256,0;3.2835,.528,0;1.6566,.5296,0;1.2916,-1.175,0;;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;6.0334,1.3433,0;.6786,.7423,0;4.9434,-.0258,0;-.9769,.2139,0;1.5975,-2.1271,0;2.4666,1.122,0;.3065,-.9587,0;8.22,4.0895,0;8.7719,2.6954,0;6.7377,4.315,0;7.8356,1.5176,0;5.7997,3.1387,0;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;6.4246,1.0318,0;5.6423,1.6547,0;-1.3137,-.1556,0;-1.1284,.6904,0;5.3829,-.2643,0;
Duplicates	CHEMBL108803_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108803_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108803_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108803_p7.sdf