CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106179 (6487)

Formula C₁₇H₁₈N₄O₃

MW 326.35

InChIKey BRUYHEKGHOUZSM-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 1.78978

PSA 114.16

MR 88.2092

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.38617

PM7_Total_Energy_ev -3960.15757

PM7_Electronic_Energy_ev -31672.72923

PM7_Dipole_Debye 6.55315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 322.71

PM7_COSMO_Volue_cubic_ang 384.97

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.65

PM7_Electronigativity_ev 4.65

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 2.7314931783729155

OPENEYE_Name (3~{S},4~{R})-4-(3-amino-6-oxo-pyridazin-1-yl)-3-hydroxy-2,2,3-trimethyl-chromane-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)n3c(=O)ccc(n3)N

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](n1nc(N)ccc1=O)[C@](C(O2)(C)C)(C)O

InChI 1/C17H18N4O3/c1-16(2)17(3,23)15(21-14(22)7-6-13(19)20-21)11-8-10(9-18)4-5-12(11)24-16/h4-8,15,23H,1-3H3,(H2,19,20)/f/h19H2

InChI_3D 1S/C17H18N4O3/c1-16(2)17(3,23)15(21-14(22)7-6-13(19)20-21)11-8-10(9-18)4-5-12(11)24-16/h4-8,15,23H,1-3H3,(H2,19,20)/t15-,17+/m1/s1

AuxInfo 1/1/N:16,17,15,2,3,8,9,4,1,5,6,7,10,11,12,14,13,18,21,19,20,22,24,23/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;s9;s6;s12;s13;s13;s14;s14;t1;d10;s11s12s19;s10;d11;s7s14;s13;s2;s3;s4;s8;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;s21;s24;/rC:-2.6624,5.9823,0;-1.0328,6.5857,0;-.0408,6.4202,0;-1.3289,4.8751,0;-1.6768,5.8133,0;-.3442,4.7007,0;.3017,5.4732,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;0,3.7602,0;.9908,3.5846,0;1.6367,4.3572,0;.6489,2.6449,0;3.1518,5.233,0;2.2804,3.592,0;-3.648,6.1514,0;.8674,1.5027,0;0,2.0102,0;1.7327,-.0036,0;-1.7349,2.0002,0;1.2917,5.3055,0;2.5072,2.7111,0;-1.2067,7.0545,0;.2793,6.8043,0;-1.6492,4.4912,0;0,-.5,0;-1.3001,.247,0;-.4923,3.6729,0;1.1187,2.4739,0;.4779,2.175,0;.179,2.8159,0;2.9016,5.6659,0;3.5847,5.4832,0;3.402,4.8001,0;1.8977,3.2701,0;2.663,3.9138,0;2.6022,3.2093,0;2.1661,.2458,0;1.732,-.5036,0;2.5077,2.2111,0;

Duplicates CHEMBL106179

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106179.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106179.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106179.sdf

Formula	C₁₇H₁₈N₄O₃
MW	326.35
InChIKey	BRUYHEKGHOUZSM-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	1.78978
PSA	114.16
MR	88.2092
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.38617
PM7_Total_Energy_ev	-3960.15757
PM7_Electronic_Energy_ev	-31672.72923
PM7_Dipole_Debye	6.55315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	322.71
PM7_COSMO_Volue_cubic_ang	384.97
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.65
PM7_Electronigativity_ev	4.65
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	2.7314931783729155
OPENEYE_Name	(3~{S},4~{R})-4-(3-amino-6-oxo-pyridazin-1-yl)-3-hydroxy-2,2,3-trimethyl-chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)n3c(=O)ccc(n3)N
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](n1nc(N)ccc1=O)[C@](C(O2)(C)C)(C)O
InChI	1/C17H18N4O3/c1-16(2)17(3,23)15(21-14(22)7-6-13(19)20-21)11-8-10(9-18)4-5-12(11)24-16/h4-8,15,23H,1-3H3,(H2,19,20)/f/h19H2
InChI_3D	1S/C17H18N4O3/c1-16(2)17(3,23)15(21-14(22)7-6-13(19)20-21)11-8-10(9-18)4-5-12(11)24-16/h4-8,15,23H,1-3H3,(H2,19,20)/t15-,17+/m1/s1
AuxInfo	1/1/N:16,17,15,2,3,8,9,4,1,5,6,7,10,11,12,14,13,18,21,19,20,22,24,23/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;s9;s6;s12;s13;s13;s14;s14;t1;d10;s11s12s19;s10;d11;s7s14;s13;s2;s3;s4;s8;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;s21;s24;/rC:-2.6624,5.9823,0;-1.0328,6.5857,0;-.0408,6.4202,0;-1.3289,4.8751,0;-1.6768,5.8133,0;-.3442,4.7007,0;.3017,5.4732,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;0,3.7602,0;.9908,3.5846,0;1.6367,4.3572,0;.6489,2.6449,0;3.1518,5.233,0;2.2804,3.592,0;-3.648,6.1514,0;.8674,1.5027,0;0,2.0102,0;1.7327,-.0036,0;-1.7349,2.0002,0;1.2917,5.3055,0;2.5072,2.7111,0;-1.2067,7.0545,0;.2793,6.8043,0;-1.6492,4.4912,0;0,-.5,0;-1.3001,.247,0;-.4923,3.6729,0;1.1187,2.4739,0;.4779,2.175,0;.179,2.8159,0;2.9016,5.6659,0;3.5847,5.4832,0;3.402,4.8001,0;1.8977,3.2701,0;2.663,3.9138,0;2.6022,3.2093,0;2.1661,.2458,0;1.732,-.5036,0;2.5077,2.2111,0;
Duplicates	CHEMBL106179
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106179.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106179.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106179.sdf