CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109318_p7 (9999)

Formula C₁₉H₂₂N₃O₂S

MW 356.46

InChIKey GVAVZHDTBPDDGM-NNBUBXGHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.8532

PSA 87.81

MR 106.768

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.94756

PM7_Total_Energy_ev -3950.19803

PM7_Electronic_Energy_ev -31066.67405

PM7_Dipole_Debye 7.86469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.374

PM7_LUMO_Energy_ev -3.834

PM7_COSMO_Area_square_ang 373.65

PM7_COSMO_Volue_cubic_ang 422.26

PM7_Electron_Affinity_ev 3.834

PM7_Ionization_Energy_ev 11.374

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -7.604

PM7_Electronigativity_ev 7.604

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 7.668543236074271

OPENEYE_Name (11~{R})-11-benzyl-5-(isopropylamino)-4-oxa-8-thia-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(oc4=O)NC(C)C)CC2

Canonical_SMILES CC(Nc1oc(=O)c2c(n1)sc1c2CC[N@@H+](C1)Cc1ccccc1)C

InChI 1/C19H21N3O2S/c1-12(2)20-19-21-17-16(18(23)24-19)14-8-9-22(11-15(14)25-17)10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,21)/p+1/fC19H22N3O2S/h20,22H/q+1

InChI_3D 1S/C19H21N3O2S/c1-12(2)20-19-21-17-16(18(23)24-19)14-8-9-22(11-15(14)25-17)10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,21)/p+1

AuxInfo 1/1/N:16,17,1,2,3,4,5,13,15,18,14,19,8,7,9,6,10,11,12,22,20,21,23,24,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s6;;s7;s9;s13;;;s8;s16s17;s10d12;s14s15s18;s12s19;d11;s11s12;s9s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s22;s21;/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;-2.9656,1.0241,0;-1.0597,1.6305,0;6.0334,1.3433,0;-2.0127,1.3273,0;.6786,.7423,0;4.9434,-.0258,0;-1.7095,.3744,0;1.5975,-2.1271,0;.3065,-.9587,0;2.4666,1.122,0;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;-3.1172,1.5006,0;-2.814,.5477,0;-3.4421,.8725,0;-.9081,1.154,0;-1.2113,2.1069,0;-.5833,1.782,0;6.4246,1.0318,0;5.6423,1.6547,0;-2.1642,1.8038,0;-2.0463,.0048,0;5.3829,-.2643,0;

Duplicates CHEMBL109318_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109318_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109318_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109318_p7.sdf

Formula	C₁₉H₂₂N₃O₂S
MW	356.46
InChIKey	GVAVZHDTBPDDGM-NNBUBXGHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.8532
PSA	87.81
MR	106.768
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.94756
PM7_Total_Energy_ev	-3950.19803
PM7_Electronic_Energy_ev	-31066.67405
PM7_Dipole_Debye	7.86469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.374
PM7_LUMO_Energy_ev	-3.834
PM7_COSMO_Area_square_ang	373.65
PM7_COSMO_Volue_cubic_ang	422.26
PM7_Electron_Affinity_ev	3.834
PM7_Ionization_Energy_ev	11.374
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-7.604
PM7_Electronigativity_ev	7.604
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	7.668543236074271
OPENEYE_Name	(11~{R})-11-benzyl-5-(isopropylamino)-4-oxa-8-thia-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(oc4=O)NC(C)C)CC2
Canonical_SMILES	CC(Nc1oc(=O)c2c(n1)sc1c2CC[N@@H+](C1)Cc1ccccc1)C
InChI	1/C19H21N3O2S/c1-12(2)20-19-21-17-16(18(23)24-19)14-8-9-22(11-15(14)25-17)10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,21)/p+1/fC19H22N3O2S/h20,22H/q+1
InChI_3D	1S/C19H21N3O2S/c1-12(2)20-19-21-17-16(18(23)24-19)14-8-9-22(11-15(14)25-17)10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,21)/p+1
AuxInfo	1/1/N:16,17,1,2,3,4,5,13,15,18,14,19,8,7,9,6,10,11,12,22,20,21,23,24,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s6;;s7;s9;s13;;;s8;s16s17;s10d12;s14s15s18;s12s19;d11;s11s12;s9s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s22;s21;/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;-2.9656,1.0241,0;-1.0597,1.6305,0;6.0334,1.3433,0;-2.0127,1.3273,0;.6786,.7423,0;4.9434,-.0258,0;-1.7095,.3744,0;1.5975,-2.1271,0;.3065,-.9587,0;2.4666,1.122,0;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;-3.1172,1.5006,0;-2.814,.5477,0;-3.4421,.8725,0;-.9081,1.154,0;-1.2113,2.1069,0;-.5833,1.782,0;6.4246,1.0318,0;5.6423,1.6547,0;-2.1642,1.8038,0;-2.0463,.0048,0;5.3829,-.2643,0;
Duplicates	CHEMBL109318_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109318_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109318_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109318_p7.sdf