CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199887_p0_t0 (2542881)

Formula C₂₃H₂₃N₅O₂S

MW 433.53

InChIKey SRQYRRGJSAGGGA-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 4.9864

PSA 103.37

MR 126.985

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.10893

PM7_Total_Energy_ev -4829.26705

PM7_Electronic_Energy_ev -40105.92135

PM7_Dipole_Debye 13.54833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -1.226

PM7_COSMO_Area_square_ang 442.1

PM7_COSMO_Volue_cubic_ang 496.41

PM7_Electron_Affinity_ev 1.226

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -4.838

PM7_Electronigativity_ev 4.838

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 3.2400669988925803

OPENEYE_Name 13-(4-nitrophenyl)-4-(2-pyrrolidin-1-ylethyl)-10-thia-4,12,15-triazatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-1(9),2,5,11,13-pentaene

SMILES c1cc(ccc1c2cn3c(n2)sc4c3-c5cn(cc5CC4)CCN6CCCC6)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)c1cn2c(n1)sc1c2c2cn(cc2CC1)CCN1CCCC1

InChI 1/C23H23N5O2S/c29-28(30)18-6-3-16(4-7-18)20-15-27-22-19-14-26(12-11-25-9-1-2-10-25)13-17(19)5-8-21(22)31-23(27)24-20/h3-4,6-7,13-15H,1-2,5,8-12H2

InChI_3D 1S/C23H24N5O2S/c29-28(30)18-6-3-16(4-7-18)20-15-27-22-19-14-26(12-11-25-9-1-2-10-25)13-17(19)5-8-21(22)31-23(27)24-20/h3-4,6-7,13-15H,1-2,5,8-12H2,(H,29,30)

AuxInfo 1/0/N:18,19,1,2,16,3,4,17,20,21,23,22,6,5,7,8,10,11,9,12,15,14,13,24,27,25,26,28,29,30,31/E:(1,2)(3,4)(6,7)(9,10)(29,30)/CRV:28.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;d6s9;s3d4;d7s8;;s9;d14;s10;s15s16;;s18;s18;s19;;s22;s12d13;s5s6s22;s7s13s14;s20s21s23;s11;s28;d28;s13s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:5.6314,8.2059,0;5.4527,6.4801,0;6.6313,8.1023,0;6.4526,6.3765,0;1.3043,5.1316,0;-.3137,5.1291,0;3.3845,6.7531,0;5.0472,7.3942,0;.9939,6.0822,0;-.0061,6.0807,0;7.0469,7.1871,0;4.0525,7.4972,0;2.5734,8.1531,0;1.4925,6.949,0;.9912,7.8142,0;-.5075,6.9459,0;-.0088,7.8127,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4977,3.5426,0;.4993,2.5426,0;3.5512,8.3625,0;.4962,4.5426,0;2.4704,7.1584,0;.5008,1.5426,0;8.0416,7.0841,0;8.6281,7.894,0;8.4497,6.1712,0;1.6592,8.5584,0;5.4267,8.662,0;5.1588,6.0756,0;6.9233,8.5081,0;6.6553,5.9195,0;1.7801,4.9778,0;-.789,4.9739,0;3.4892,6.2641,0;-.89,6.624,0;-.891,7.2667,0;-.4789,7.983,0;.0773,8.3053,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates CHEMBL5199887_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199887_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199887_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199887_p0_t0.sdf

Formula	C₂₃H₂₃N₅O₂S
MW	433.53
InChIKey	SRQYRRGJSAGGGA-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	4.9864
PSA	103.37
MR	126.985
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.10893
PM7_Total_Energy_ev	-4829.26705
PM7_Electronic_Energy_ev	-40105.92135
PM7_Dipole_Debye	13.54833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-1.226
PM7_COSMO_Area_square_ang	442.1
PM7_COSMO_Volue_cubic_ang	496.41
PM7_Electron_Affinity_ev	1.226
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-4.838
PM7_Electronigativity_ev	4.838
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	3.2400669988925803
OPENEYE_Name	13-(4-nitrophenyl)-4-(2-pyrrolidin-1-ylethyl)-10-thia-4,12,15-triazatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-1(9),2,5,11,13-pentaene
SMILES	c1cc(ccc1c2cn3c(n2)sc4c3-c5cn(cc5CC4)CCN6CCCC6)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)c1cn2c(n1)sc1c2c2cn(cc2CC1)CCN1CCCC1
InChI	1/C23H23N5O2S/c29-28(30)18-6-3-16(4-7-18)20-15-27-22-19-14-26(12-11-25-9-1-2-10-25)13-17(19)5-8-21(22)31-23(27)24-20/h3-4,6-7,13-15H,1-2,5,8-12H2
InChI_3D	1S/C23H24N5O2S/c29-28(30)18-6-3-16(4-7-18)20-15-27-22-19-14-26(12-11-25-9-1-2-10-25)13-17(19)5-8-21(22)31-23(27)24-20/h3-4,6-7,13-15H,1-2,5,8-12H2,(H,29,30)
AuxInfo	1/0/N:18,19,1,2,16,3,4,17,20,21,23,22,6,5,7,8,10,11,9,12,15,14,13,24,27,25,26,28,29,30,31/E:(1,2)(3,4)(6,7)(9,10)(29,30)/CRV:28.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;d6s9;s3d4;d7s8;;s9;d14;s10;s15s16;;s18;s18;s19;;s22;s12d13;s5s6s22;s7s13s14;s20s21s23;s11;s28;d28;s13s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:5.6314,8.2059,0;5.4527,6.4801,0;6.6313,8.1023,0;6.4526,6.3765,0;1.3043,5.1316,0;-.3137,5.1291,0;3.3845,6.7531,0;5.0472,7.3942,0;.9939,6.0822,0;-.0061,6.0807,0;7.0469,7.1871,0;4.0525,7.4972,0;2.5734,8.1531,0;1.4925,6.949,0;.9912,7.8142,0;-.5075,6.9459,0;-.0088,7.8127,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4977,3.5426,0;.4993,2.5426,0;3.5512,8.3625,0;.4962,4.5426,0;2.4704,7.1584,0;.5008,1.5426,0;8.0416,7.0841,0;8.6281,7.894,0;8.4497,6.1712,0;1.6592,8.5584,0;5.4267,8.662,0;5.1588,6.0756,0;6.9233,8.5081,0;6.6553,5.9195,0;1.7801,4.9778,0;-.789,4.9739,0;3.4892,6.2641,0;-.89,6.624,0;-.891,7.2667,0;-.4789,7.983,0;.0773,8.3053,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	CHEMBL5199887_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199887_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199887_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199887_p0_t0.sdf