CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112035_s0_p7_t0 (13156)

Formula C₁₈H₂₁N₃O₃

MW 327.38

InChIKey HMQJNSOMNMSVKV-HKTZWRIFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 6

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 0.5276

PSA 78.85

MR 97.4725

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 452.60386

PM7_Total_Energy_ev -3889.1032

PM7_Electronic_Energy_ev -33014.32297

PM7_Dipole_Debye 9.44156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.338

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 295.81

PM7_COSMO_Volue_cubic_ang 363.57

PM7_Electron_Affinity_ev -0.056

PM7_Ionization_Energy_ev -3.717

PM7_Energy_Gap_ev 3.717

PM7_Global_Hardness_ev 1.8585

PM7_Global_Softness_ev 0.5380683346785041

PM7_Chemical_Potential_ev -4.2345

PM7_Electronigativity_ev 4.2345

PM7_Back_Donation_Energy_ev -0.464625

PM7_Electrophilicity_ev 4.8240490314769975

OPENEYE_Name (1~{S},2~{S},9~{R},17~{R},18~{S})-18-methyl-BLAHe-2,12-diol

SMILES c1cc(c2c3c1CC4C5(C3(CC[NH+]4C)C(O2)[C+]6C(=CN=N6)C5)O)O

Canonical_SMILES C[N@H+]1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2[C@H]2C(=CN=N2)C4)c(cc1)O)O

InChI 1/C18H17N3O3/c1-21-5-4-17-13-9-2-3-11(22)15(13)24-16(17)14-10(8-19-20-14)7-18(17,23)12(21)6-9/h2-3,8,12,16,23H,4-7H2,1H3/p+2/fC18H19N3O3/h21-22H/q+2

InChI_3D 1S/C18H19N3O3/c1-21-5-4-17-13-9-2-3-11(22)15(13)24-16(17)14-10(8-19-20-14)7-18(17,23)12(21)6-9/h2-3,8,12,14,16,22-23H,4-7H2,1H3/p+1/t12-,14-,16+,17+,18-/m1/s1

AuxInfo 1/1/N:18,1,2,12,13,10,11,7,3,8,6,15,4,9,5,14,16,17,21,19,20,23,24,22/F:m/CRV:14+1,22-1/rA:43cCCCCCCCCC+CCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s8;s3;s8;;s12;s9;s10;s4s12s14;s11s15s16;;s9;s13s15s18;s7d19;s5s14;s6;s17;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s23;s24;s20;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;5.4781,-1.0739,0;4.5,-.866,0;4,-1.7321,0;1.5,.866,0;4,0,0;3,-1.732,0;4,-1.7321,0;3,-1.732,0;2.5,.866,0;2.5,-.866,0;3,0,0;5.8406,.2588,0;4.6691,-2.4752,0;4.5,-.866,0;5.5827,-2.0685,0;2.3309,-2.4752,0;-.5,-2.5981,0;2,0,0;-.25,.433,0;-1,-.866,0;5.8497,-.7394,0;1.0302,1.037,0;1.5868,1.3584,0;3.9132,.4924,0;4.4698,.171,0;3.0868,-2.2245,0;2.5302,-1.9031,0;4.4698,-1.9031,0;3.9132,-2.2245,0;3.25,-1.299,0;3,.866,0;6.162,-.1242,0;5.5192,.6419,0;6.2236,.5802,0;-.25,-3.0311,0;1.75,-.433,0;4.883,-1.1874,0;

Duplicates CHEMBL112035_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112035_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112035_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112035_s0_p7_t0.sdf

Formula	C₁₈H₂₁N₃O₃
MW	327.38
InChIKey	HMQJNSOMNMSVKV-HKTZWRIFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	6
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	0.5276
PSA	78.85
MR	97.4725
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	452.60386
PM7_Total_Energy_ev	-3889.1032
PM7_Electronic_Energy_ev	-33014.32297
PM7_Dipole_Debye	9.44156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.338
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	295.81
PM7_COSMO_Volue_cubic_ang	363.57
PM7_Electron_Affinity_ev	-0.056
PM7_Ionization_Energy_ev	-3.717
PM7_Energy_Gap_ev	3.717
PM7_Global_Hardness_ev	1.8585
PM7_Global_Softness_ev	0.5380683346785041
PM7_Chemical_Potential_ev	-4.2345
PM7_Electronigativity_ev	4.2345
PM7_Back_Donation_Energy_ev	-0.464625
PM7_Electrophilicity_ev	4.8240490314769975
OPENEYE_Name	(1~{S},2~{S},9~{R},17~{R},18~{S})-18-methyl-BLAHe-2,12-diol
SMILES	c1cc(c2c3c1CC4C5(C3(CC[NH+]4C)C(O2)[C+]6C(=CN=N6)C5)O)O
Canonical_SMILES	C[N@H+]1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2[C@H]2C(=CN=N2)C4)c(cc1)O)O
InChI	1/C18H17N3O3/c1-21-5-4-17-13-9-2-3-11(22)15(13)24-16(17)14-10(8-19-20-14)7-18(17,23)12(21)6-9/h2-3,8,12,16,23H,4-7H2,1H3/p+2/fC18H19N3O3/h21-22H/q+2
InChI_3D	1S/C18H19N3O3/c1-21-5-4-17-13-9-2-3-11(22)15(13)24-16(17)14-10(8-19-20-14)7-18(17,23)12(21)6-9/h2-3,8,12,14,16,22-23H,4-7H2,1H3/p+1/t12-,14-,16+,17+,18-/m1/s1
AuxInfo	1/1/N:18,1,2,12,13,10,11,7,3,8,6,15,4,9,5,14,16,17,21,19,20,23,24,22/F:m/CRV:14+1,22-1/rA:43cCCCCCCCCC+CCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s8;s3;s8;;s12;s9;s10;s4s12s14;s11s15s16;;s9;s13s15s18;s7d19;s5s14;s6;s17;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s23;s24;s20;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;5.4781,-1.0739,0;4.5,-.866,0;4,-1.7321,0;1.5,.866,0;4,0,0;3,-1.732,0;4,-1.7321,0;3,-1.732,0;2.5,.866,0;2.5,-.866,0;3,0,0;5.8406,.2588,0;4.6691,-2.4752,0;4.5,-.866,0;5.5827,-2.0685,0;2.3309,-2.4752,0;-.5,-2.5981,0;2,0,0;-.25,.433,0;-1,-.866,0;5.8497,-.7394,0;1.0302,1.037,0;1.5868,1.3584,0;3.9132,.4924,0;4.4698,.171,0;3.0868,-2.2245,0;2.5302,-1.9031,0;4.4698,-1.9031,0;3.9132,-2.2245,0;3.25,-1.299,0;3,.866,0;6.162,-.1242,0;5.5192,.6419,0;6.2236,.5802,0;-.25,-3.0311,0;1.75,-.433,0;4.883,-1.1874,0;
Duplicates	CHEMBL112035_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112035_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112035_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112035_s0_p7_t0.sdf