CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195385_p0_t0 (2538095)

Formula C₁₈H₁₇N₅O₂S

MW 367.42

InChIKey HNABLHFGVQBINC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 4.0155

PSA 118.95

MR 108.951

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.60325

PM7_Total_Energy_ev -4134.66057

PM7_Electronic_Energy_ev -31841.46714

PM7_Dipole_Debye 5.62956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -1.667

PM7_COSMO_Area_square_ang 356.24

PM7_COSMO_Volue_cubic_ang 407.4

PM7_Electron_Affinity_ev 1.667

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 7.24

PM7_Global_Hardness_ev 3.62

PM7_Global_Softness_ev 0.27624309392265195

PM7_Chemical_Potential_ev -5.287

PM7_Electronigativity_ev 5.287

PM7_Back_Donation_Energy_ev -0.905

PM7_Electrophilicity_ev 3.8608244475138123

OPENEYE_Name 4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine

SMILES c1cc(ccc1c2cc3c(ncnc3s2)N4CC5CCC(C4)N5)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)c1sc2c(c1)c(ncn2)N1C[C@@H]2CC[C@H](C1)N2

InChI 1/C18H17N5O2S/c24-23(25)14-5-1-11(2-6-14)16-7-15-17(19-10-20-18(15)26-16)22-8-12-3-4-13(9-22)21-12/h1-2,5-7,10,12-13,21H,3-4,8-9H2

InChI_3D 1S/C18H18N5O2S/c24-23(25)14-5-1-11(2-6-14)16-7-15-17(19-10-20-18(15)26-16)22-8-12-3-4-13(9-22)21-12/h1-2,5-7,10,12-13,21H,3-4,8-9H2,(H,24,25)/t12-,13+

AuxInfo 1/0/N:1,2,13,14,3,4,5,15,16,6,8,17,18,9,7,10,11,12,19,20,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(8,9)(12,13)(24,25)/CRV:23.5/rA:43cCCCCCCCCCCCCCCCCCCNNNNN+O-OSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s1d2;s3d4;d5s8;d7;s7;;s13;;;s13s15;s14s16;d6s11;s6d12;s17s18;s11s15s16;s9;s23;d23;s10s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;2.6938,-.3125,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;1.3652,-3.9528,0;.3596,-3.9486,0;1.7339,-1.997,0;-.0037,-1.9986,0;1.7348,-3.0026,0;-.0028,-3.0042,0;;.868,1.5138,0;.925,-2.4031,0;.8675,-1.4978,0;7.2962,.5025,0;7.7962,1.3686,0;7.7963,-.3635,0;2.6938,1.3169,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;2.8483,-.788,0;-.4337,1.2545,0;1.8498,-4.0758,0;1.3022,-4.4488,0;.4192,-4.4451,0;-.1257,-4.0689,0;1.9045,-1.527,0;2.2264,-2.0834,0;-.4961,-2.0854,0;-.1742,-1.5285,0;2.2263,-3.0946,0;-.4944,-3.0955,0;.9406,-1.9033,0;

Duplicates CHEMBL5195385_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195385_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195385_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195385_p0_t0.sdf

Formula	C₁₈H₁₇N₅O₂S
MW	367.42
InChIKey	HNABLHFGVQBINC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	4.0155
PSA	118.95
MR	108.951
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.60325
PM7_Total_Energy_ev	-4134.66057
PM7_Electronic_Energy_ev	-31841.46714
PM7_Dipole_Debye	5.62956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-1.667
PM7_COSMO_Area_square_ang	356.24
PM7_COSMO_Volue_cubic_ang	407.4
PM7_Electron_Affinity_ev	1.667
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	7.24
PM7_Global_Hardness_ev	3.62
PM7_Global_Softness_ev	0.27624309392265195
PM7_Chemical_Potential_ev	-5.287
PM7_Electronigativity_ev	5.287
PM7_Back_Donation_Energy_ev	-0.905
PM7_Electrophilicity_ev	3.8608244475138123
OPENEYE_Name	4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine
SMILES	c1cc(ccc1c2cc3c(ncnc3s2)N4CC5CCC(C4)N5)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)c1sc2c(c1)c(ncn2)N1C[C@@H]2CC[C@H](C1)N2
InChI	1/C18H17N5O2S/c24-23(25)14-5-1-11(2-6-14)16-7-15-17(19-10-20-18(15)26-16)22-8-12-3-4-13(9-22)21-12/h1-2,5-7,10,12-13,21H,3-4,8-9H2
InChI_3D	1S/C18H18N5O2S/c24-23(25)14-5-1-11(2-6-14)16-7-15-17(19-10-20-18(15)26-16)22-8-12-3-4-13(9-22)21-12/h1-2,5-7,10,12-13,21H,3-4,8-9H2,(H,24,25)/t12-,13+
AuxInfo	1/0/N:1,2,13,14,3,4,5,15,16,6,8,17,18,9,7,10,11,12,19,20,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(8,9)(12,13)(24,25)/CRV:23.5/rA:43cCCCCCCCCCCCCCCCCCCNNNNN+O-OSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s1d2;s3d4;d5s8;d7;s7;;s13;;;s13s15;s14s16;d6s11;s6d12;s17s18;s11s15s16;s9;s23;d23;s10s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;2.6938,-.3125,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;1.3652,-3.9528,0;.3596,-3.9486,0;1.7339,-1.997,0;-.0037,-1.9986,0;1.7348,-3.0026,0;-.0028,-3.0042,0;;.868,1.5138,0;.925,-2.4031,0;.8675,-1.4978,0;7.2962,.5025,0;7.7962,1.3686,0;7.7963,-.3635,0;2.6938,1.3169,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;2.8483,-.788,0;-.4337,1.2545,0;1.8498,-4.0758,0;1.3022,-4.4488,0;.4192,-4.4451,0;-.1257,-4.0689,0;1.9045,-1.527,0;2.2264,-2.0834,0;-.4961,-2.0854,0;-.1742,-1.5285,0;2.2263,-3.0946,0;-.4944,-3.0955,0;.9406,-1.9033,0;
Duplicates	CHEMBL5195385_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195385_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195385_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195385_p0_t0.sdf