CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192106_t1 (2534475)

Formula C₁₅H₁₇N₃O₃S

MW 319.38

InChIKey RTPYQOVXTJUXLU-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 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 4.4978

PSA 110

MR 85.5811

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.24245

PM7_Total_Energy_ev -3690.49674

PM7_Electronic_Energy_ev -25142.14049

PM7_Dipole_Debye 5.54064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 336.69

PM7_COSMO_Volue_cubic_ang 371.74

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 7.544

PM7_Global_Hardness_ev 3.772

PM7_Global_Softness_ev 0.2651113467656416

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -0.943

PM7_Electrophilicity_ev 3.1632058589607635

OPENEYE_Name 4-[[(3~{S})-3-nitroso-3-phenyl-propyl]amino]benzenesulfonamide

SMILES c1ccc(cc1)C(CCNc2ccc(cc2)S(=O)(=O)N)N=O

Canonical_SMILES O=N[C@H](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/h1-9,15,17H,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/h1-9,15,17H,10-11H2,(H2,16,20,21)/t15-/m0/s1

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:39cCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s13;s14;s13;;s11s15;;;d16;s12s17d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s14;s15;s15;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8631,7.5104,0;1.7306,6.0079,0;1.7337,8.013,0;2.6012,6.5105,0;0,2.0104,0;.866,6.5104,0;2.6071,7.5156,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,3.0104,0;4.3391,8.5156,0;0,6.0104,0;3.9731,7.1496,0;2.9731,8.8816,0;-1.5,3.8764,0;3.4731,8.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,7.7598,0;1.7299,5.5079,0;1.7322,8.513,0;3.0334,6.2592,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;4.7721,8.2656,0;4.3391,9.0156,0;-.433,6.2604,0;

Duplicates CHEMBL5192106_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192106_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192106_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192106_t1.sdf

Formula	C₁₅H₁₇N₃O₃S
MW	319.38
InChIKey	RTPYQOVXTJUXLU-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	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	4.4978
PSA	110
MR	85.5811
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.24245
PM7_Total_Energy_ev	-3690.49674
PM7_Electronic_Energy_ev	-25142.14049
PM7_Dipole_Debye	5.54064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	336.69
PM7_COSMO_Volue_cubic_ang	371.74
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	7.544
PM7_Global_Hardness_ev	3.772
PM7_Global_Softness_ev	0.2651113467656416
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-0.943
PM7_Electrophilicity_ev	3.1632058589607635
OPENEYE_Name	4-[[(3~{S})-3-nitroso-3-phenyl-propyl]amino]benzenesulfonamide
SMILES	c1ccc(cc1)C(CCNc2ccc(cc2)S(=O)(=O)N)N=O
Canonical_SMILES	O=N[C@H](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/h1-9,15,17H,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/h1-9,15,17H,10-11H2,(H2,16,20,21)/t15-/m0/s1
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:39cCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s13;s14;s13;;s11s15;;;d16;s12s17d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s14;s15;s15;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8631,7.5104,0;1.7306,6.0079,0;1.7337,8.013,0;2.6012,6.5105,0;0,2.0104,0;.866,6.5104,0;2.6071,7.5156,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,3.0104,0;4.3391,8.5156,0;0,6.0104,0;3.9731,7.1496,0;2.9731,8.8816,0;-1.5,3.8764,0;3.4731,8.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,7.7598,0;1.7299,5.5079,0;1.7322,8.513,0;3.0334,6.2592,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;4.7721,8.2656,0;4.3391,9.0156,0;-.433,6.2604,0;
Duplicates	CHEMBL5192106_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192106_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192106_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192106_t1.sdf