CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101822_t0 (1961)

Formula C₁₇H₁₄N₆O₂

MW 334.34

InChIKey XBUMIYPTGRFOGA-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 3.37938

PSA 108.36

MR 91.6194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.79447

PM7_Total_Energy_ev -3981.4864

PM7_Electronic_Energy_ev -28885.30188

PM7_Dipole_Debye 3.99785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 350.56

PM7_COSMO_Volue_cubic_ang 384.88

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -4.829

PM7_Electronigativity_ev 4.829

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 2.9743929846938775

OPENEYE_Name 1-cyano-3-(3-methoxy-4-oxazol-5-yl-phenyl)-2-(3-pyridyl)guanidine

SMILES C(#N)NC(=Nc1cccnc1)Nc2ccc(c(c2)OC)c3cnco3

Canonical_SMILES N#CN/C(=Nc1cccnc1)/Nc1ccc(c(c1)OC)c1cnco1

InChI 1/C17H14N6O2/c1-24-15-7-12(4-5-14(15)16-9-20-11-25-16)22-17(21-10-18)23-13-3-2-6-19-8-13/h2-9,11H,1H3,(H2,21,22,23)/f/h21-22H

InChI_3D 1S/C17H14N6O2/c1-24-15-7-12(4-5-14(15)16-9-20-11-25-16)22-17(21-10-18)23-13-3-2-6-19-8-13/h2-9,11H,1H3,(H2,21,22,23)

AuxInfo 1/1/N:17,2,4,5,3,7,6,8,9,1,10,13,12,11,14,15,16,18,19,20,22,23,21,25,24/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:;;d2;d3;;s2;;;;s3;s4d8;s5d6;s6d11;d9s11;;;t1;d7s8;s9d10;s12w16;s1s16;s13s16;s10s15;s14s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s22;s23;/rC:4.1167,1.6178,0;-.8675,.4975,0;3.2405,-2.8822,0;;3.2463,-1.8822,0;4.9814,-1.8873,0;-.8675,1.5027,0;.8675,1.5027,0;3.2895,-4.9679,0;4.5946,-5.9308,0;4.1096,-3.3874,0;.8675,.4975,0;4.1124,-1.3822,0;4.9845,-2.8925,0;4.1037,-4.3873,0;3.2485,.119,0;6.7165,-2.8975,0;4.9835,2.1165,0;0,2.0104,0;3.593,-5.9222,0;2.3818,-.3797,0;3.25,1.119,0;4.1138,-.3822,0;4.9113,-4.9776,0;5.849,-3.395,0;-1.3001,.2469,0;2.8064,-3.1304,0;0,-.5,0;2.814,-1.631,0;5.4144,-1.6373,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8152,-4.8098,0;4.8854,-6.3375,0;6.4678,-2.4638,0;6.9652,-3.3312,0;7.1502,-2.6488,0;2.8173,1.3697,0;4.5472,-.1328,0;

Duplicates CHEMBL101822_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101822_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101822_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101822_t0.sdf

Formula	C₁₇H₁₄N₆O₂
MW	334.34
InChIKey	XBUMIYPTGRFOGA-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	3.37938
PSA	108.36
MR	91.6194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.79447
PM7_Total_Energy_ev	-3981.4864
PM7_Electronic_Energy_ev	-28885.30188
PM7_Dipole_Debye	3.99785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	350.56
PM7_COSMO_Volue_cubic_ang	384.88
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-4.829
PM7_Electronigativity_ev	4.829
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	2.9743929846938775
OPENEYE_Name	1-cyano-3-(3-methoxy-4-oxazol-5-yl-phenyl)-2-(3-pyridyl)guanidine
SMILES	C(#N)NC(=Nc1cccnc1)Nc2ccc(c(c2)OC)c3cnco3
Canonical_SMILES	N#CN/C(=Nc1cccnc1)/Nc1ccc(c(c1)OC)c1cnco1
InChI	1/C17H14N6O2/c1-24-15-7-12(4-5-14(15)16-9-20-11-25-16)22-17(21-10-18)23-13-3-2-6-19-8-13/h2-9,11H,1H3,(H2,21,22,23)/f/h21-22H
InChI_3D	1S/C17H14N6O2/c1-24-15-7-12(4-5-14(15)16-9-20-11-25-16)22-17(21-10-18)23-13-3-2-6-19-8-13/h2-9,11H,1H3,(H2,21,22,23)
AuxInfo	1/1/N:17,2,4,5,3,7,6,8,9,1,10,13,12,11,14,15,16,18,19,20,22,23,21,25,24/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:;;d2;d3;;s2;;;;s3;s4d8;s5d6;s6d11;d9s11;;;t1;d7s8;s9d10;s12w16;s1s16;s13s16;s10s15;s14s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s22;s23;/rC:4.1167,1.6178,0;-.8675,.4975,0;3.2405,-2.8822,0;;3.2463,-1.8822,0;4.9814,-1.8873,0;-.8675,1.5027,0;.8675,1.5027,0;3.2895,-4.9679,0;4.5946,-5.9308,0;4.1096,-3.3874,0;.8675,.4975,0;4.1124,-1.3822,0;4.9845,-2.8925,0;4.1037,-4.3873,0;3.2485,.119,0;6.7165,-2.8975,0;4.9835,2.1165,0;0,2.0104,0;3.593,-5.9222,0;2.3818,-.3797,0;3.25,1.119,0;4.1138,-.3822,0;4.9113,-4.9776,0;5.849,-3.395,0;-1.3001,.2469,0;2.8064,-3.1304,0;0,-.5,0;2.814,-1.631,0;5.4144,-1.6373,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8152,-4.8098,0;4.8854,-6.3375,0;6.4678,-2.4638,0;6.9652,-3.3312,0;7.1502,-2.6488,0;2.8173,1.3697,0;4.5472,-.1328,0;
Duplicates	CHEMBL101822_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101822_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101822_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101822_t0.sdf