CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111463_s0_p7_t0 (12490)

Formula C₁₅H₂₀N₃O₂S

MW 306.4

InChIKey PPTGROSYIPJBNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 1.9356

PSA 70.48

MR 93.374

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 230.7149

PM7_Total_Energy_ev -3399.8125

PM7_Electronic_Energy_ev -25527.71142

PM7_Dipole_Debye 15.19478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.049

PM7_LUMO_Energy_ev -8.589

PM7_COSMO_Area_square_ang 299.42

PM7_COSMO_Volue_cubic_ang 354.43

PM7_Electron_Affinity_ev 8.589

PM7_Ionization_Energy_ev 12.049

PM7_Energy_Gap_ev 3.46

PM7_Global_Hardness_ev 1.73

PM7_Global_Softness_ev 0.5780346820809249

PM7_Chemical_Potential_ev -10.319

PM7_Electronigativity_ev 10.319

PM7_Back_Donation_Energy_ev -0.4325

PM7_Electrophilicity_ev 30.775075433526013

OPENEYE_Name ~{N}-[(1~{S})-1-imidazol-4-ylium-4-yltetralin-5-yl]-~{N}-methyl-methanesulfonamide

SMILES c1cc2c(c(c1)N(C)S(=O)(=O)C)CCCC2[C+]3C=NC=N3

Canonical_SMILES CN(S(=O)(=O)C)c1cccc2c1CCC[C@@H]2[C@@H]1C=NC=N1

InChI 1/C15H18N3O2S/c1-18(21(2,19)20)15-8-4-5-11-12(6-3-7-13(11)15)14-9-16-10-17-14/h4-5,8-10,12H,3,6-7H2,1-2H3/q+1

InChI_3D 1S/C15H19N3O2S/c1-18(21(2,19)20)15-8-4-5-11-12(6-3-7-13(11)15)14-9-16-10-17-14/h4-5,8-10,12,14H,3,6-7H2,1-2H3/t12-,14-/m0/s1

AuxInfo 1/0/N:14,15,11,1,2,12,10,3,7,8,4,13,5,9,6,17,16,18,19,20,21/E:(19,20)/CRV:14+1,21.6/rA:39cCCCCCCCCC+CCCCCCNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;s5;s10;s11;s4s9s12;;;d8s9;d7s8;s6s14;;;s15s18d19d20;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:-3.7303,.3071,0;-2.7253,.3383,0;-4.2649,1.159,0;-2.26,1.2297,0;-2.7935,2.0823,0;-3.7943,2.0419,0;;1.3131,.9519,0;-.3065,.9519,0;-2.3246,2.9656,0;-1.3204,3.0041,0;-.787,2.1515,0;-1.2577,1.2606,0;-3.8587,3.7728,0;-6.3248,2.8145,0;.5007,1.5426,0;1.0014,0,0;-4.3262,2.8888,0;-5.2883,1.8523,0;-5.3626,3.851,0;-5.3255,2.8517,0;-3.9655,-.1342,0;-2.4595,-.0852,0;-4.7646,1.1413,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.2562,3.4609,0;-2.8003,3.1193,0;-.8571,3.1921,0;-1.4256,3.4929,0;-.3924,1.8445,0;-.4158,2.4866,0;-1.3282,.7655,0;-3.4167,3.539,0;-4.3007,4.0065,0;-3.6249,4.2148,0;-6.3433,3.3142,0;-6.3062,2.3149,0;-6.8244,2.7959,0;

Duplicates CHEMBL111463_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111463_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111463_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111463_s0_p7_t0.sdf

Formula	C₁₅H₂₀N₃O₂S
MW	306.4
InChIKey	PPTGROSYIPJBNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	1.9356
PSA	70.48
MR	93.374
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	230.7149
PM7_Total_Energy_ev	-3399.8125
PM7_Electronic_Energy_ev	-25527.71142
PM7_Dipole_Debye	15.19478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.049
PM7_LUMO_Energy_ev	-8.589
PM7_COSMO_Area_square_ang	299.42
PM7_COSMO_Volue_cubic_ang	354.43
PM7_Electron_Affinity_ev	8.589
PM7_Ionization_Energy_ev	12.049
PM7_Energy_Gap_ev	3.46
PM7_Global_Hardness_ev	1.73
PM7_Global_Softness_ev	0.5780346820809249
PM7_Chemical_Potential_ev	-10.319
PM7_Electronigativity_ev	10.319
PM7_Back_Donation_Energy_ev	-0.4325
PM7_Electrophilicity_ev	30.775075433526013
OPENEYE_Name	~{N}-[(1~{S})-1-imidazol-4-ylium-4-yltetralin-5-yl]-~{N}-methyl-methanesulfonamide
SMILES	c1cc2c(c(c1)N(C)S(=O)(=O)C)CCCC2[C+]3C=NC=N3
Canonical_SMILES	CN(S(=O)(=O)C)c1cccc2c1CCC[C@@H]2[C@@H]1C=NC=N1
InChI	1/C15H18N3O2S/c1-18(21(2,19)20)15-8-4-5-11-12(6-3-7-13(11)15)14-9-16-10-17-14/h4-5,8-10,12H,3,6-7H2,1-2H3/q+1
InChI_3D	1S/C15H19N3O2S/c1-18(21(2,19)20)15-8-4-5-11-12(6-3-7-13(11)15)14-9-16-10-17-14/h4-5,8-10,12,14H,3,6-7H2,1-2H3/t12-,14-/m0/s1
AuxInfo	1/0/N:14,15,11,1,2,12,10,3,7,8,4,13,5,9,6,17,16,18,19,20,21/E:(19,20)/CRV:14+1,21.6/rA:39cCCCCCCCCC+CCCCCCNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;s5;s10;s11;s4s9s12;;;d8s9;d7s8;s6s14;;;s15s18d19d20;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:-3.7303,.3071,0;-2.7253,.3383,0;-4.2649,1.159,0;-2.26,1.2297,0;-2.7935,2.0823,0;-3.7943,2.0419,0;;1.3131,.9519,0;-.3065,.9519,0;-2.3246,2.9656,0;-1.3204,3.0041,0;-.787,2.1515,0;-1.2577,1.2606,0;-3.8587,3.7728,0;-6.3248,2.8145,0;.5007,1.5426,0;1.0014,0,0;-4.3262,2.8888,0;-5.2883,1.8523,0;-5.3626,3.851,0;-5.3255,2.8517,0;-3.9655,-.1342,0;-2.4595,-.0852,0;-4.7646,1.1413,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.2562,3.4609,0;-2.8003,3.1193,0;-.8571,3.1921,0;-1.4256,3.4929,0;-.3924,1.8445,0;-.4158,2.4866,0;-1.3282,.7655,0;-3.4167,3.539,0;-4.3007,4.0065,0;-3.6249,4.2148,0;-6.3433,3.3142,0;-6.3062,2.3149,0;-6.8244,2.7959,0;
Duplicates	CHEMBL111463_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111463_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111463_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111463_s0_p7_t0.sdf