CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192106_t0 (2534474)

Formula C₁₅H₁₇N₃O₃S

MW 319.38

InChIKey DNRCZXYTUPUPAF-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.8686

PSA 113.16

MR 85.2576

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.42252

PM7_Total_Energy_ev -3691.46515

PM7_Electronic_Energy_ev -24993.87348

PM7_Dipole_Debye 5.59137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 336.59

PM7_COSMO_Volue_cubic_ang 365.6

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -4.6765

PM7_Electronigativity_ev 4.6765

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 2.7361006192918804

OPENEYE_Name 4-[[(3~{E})-3-hydroxyimino-3-phenyl-propyl]amino]benzenesulfonamide

SMILES c1ccc(cc1)C(=NO)CCNc2ccc(cc2)S(=O)(=O)N

Canonical_SMILES O/N=C(/c1ccccc1)CCNc1ccc(cc1)S(=O)(=O)N

InChI 1/C15H17N3O3S/c16-22(20,21)14-8-6-13(7-9-14)17-11-10-15(18-19)12-4-2-1-3-5-12/h1-9,17,19H,10-11H2,(H2,16,20,21)/f/h16H2

InChI_3D 1S/C15H17N3O3S/c16-22(20,21)14-8-6-13(7-9-14)17-11-10-15(18-19)12-4-2-1-3-5-12/h1-9,17,19H,10-11H2,(H2,16,20,21)/b18-15+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,14,15,10,11,12,13,17,18,16,21,19,20,22/E:(2,3)(4,5)(6,7)(8,9)(20,21)/F:m/E:m/CRV:22.6/rA:39nCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s13;s14;w13;;s11s15;;;s16;s12s17d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s17;s17;s18;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4656,6.0079,0;-1.7306,6.0079,0;-3.4656,7.0131,0;-1.7306,7.0131,0;0,2.0104,0;-2.5981,5.5104,0;-2.5981,7.5208,0;0,3.0104,0;-.866,3.5104,0;-1.7321,4.0104,0;.866,3.5104,0;-2.5981,9.5208,0;-2.5981,4.5104,0;-3.5981,8.5208,0;-1.5981,8.5208,0;.866,4.5104,0;-2.5981,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8982,5.7573,0;-1.2979,5.7573,0;-3.8993,7.2618,0;-1.2968,7.2618,0;-1.116,3.0774,0;-.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-3.0311,9.7708,0;-2.1651,9.7708,0;-3.0311,4.2604,0;1.299,4.7604,0;

Duplicates CHEMBL5192106_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192106_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192106_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192106_t0.sdf

Formula	C₁₅H₁₇N₃O₃S
MW	319.38
InChIKey	DNRCZXYTUPUPAF-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.8686
PSA	113.16
MR	85.2576
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.42252
PM7_Total_Energy_ev	-3691.46515
PM7_Electronic_Energy_ev	-24993.87348
PM7_Dipole_Debye	5.59137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	336.59
PM7_COSMO_Volue_cubic_ang	365.6
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-4.6765
PM7_Electronigativity_ev	4.6765
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	2.7361006192918804
OPENEYE_Name	4-[[(3~{E})-3-hydroxyimino-3-phenyl-propyl]amino]benzenesulfonamide
SMILES	c1ccc(cc1)C(=NO)CCNc2ccc(cc2)S(=O)(=O)N
Canonical_SMILES	O/N=C(/c1ccccc1)CCNc1ccc(cc1)S(=O)(=O)N
InChI	1/C15H17N3O3S/c16-22(20,21)14-8-6-13(7-9-14)17-11-10-15(18-19)12-4-2-1-3-5-12/h1-9,17,19H,10-11H2,(H2,16,20,21)/f/h16H2
InChI_3D	1S/C15H17N3O3S/c16-22(20,21)14-8-6-13(7-9-14)17-11-10-15(18-19)12-4-2-1-3-5-12/h1-9,17,19H,10-11H2,(H2,16,20,21)/b18-15+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,14,15,10,11,12,13,17,18,16,21,19,20,22/E:(2,3)(4,5)(6,7)(8,9)(20,21)/F:m/E:m/CRV:22.6/rA:39nCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s13;s14;w13;;s11s15;;;s16;s12s17d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s17;s17;s18;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4656,6.0079,0;-1.7306,6.0079,0;-3.4656,7.0131,0;-1.7306,7.0131,0;0,2.0104,0;-2.5981,5.5104,0;-2.5981,7.5208,0;0,3.0104,0;-.866,3.5104,0;-1.7321,4.0104,0;.866,3.5104,0;-2.5981,9.5208,0;-2.5981,4.5104,0;-3.5981,8.5208,0;-1.5981,8.5208,0;.866,4.5104,0;-2.5981,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8982,5.7573,0;-1.2979,5.7573,0;-3.8993,7.2618,0;-1.2968,7.2618,0;-1.116,3.0774,0;-.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-3.0311,9.7708,0;-2.1651,9.7708,0;-3.0311,4.2604,0;1.299,4.7604,0;
Duplicates	CHEMBL5192106_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192106_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192106_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192106_t0.sdf