CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22450_t0 (7396)

Formula C₂₀H₂₀N₂O₃

MW 336.39

InChIKey SZINUGQCTHLQAZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.7658

PSA 73.4

MR 98.3055

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.626

PM7_Total_Energy_ev -3984.07557

PM7_Electronic_Energy_ev -32863.02883

PM7_Dipole_Debye 10.12058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 327.31

PM7_COSMO_Volue_cubic_ang 391.93

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -4.706

PM7_Electronigativity_ev 4.706

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 2.6837658749394087

OPENEYE_Name (2~{R},3~{S},9~{R})-5-acetyl-4-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),4,11(18),12,14-pentaen-6-one

SMILES c1cc2c3c(c[nH]c3c1)C4C5C(=C(C(=O)N5C(C4C2)(C)C)C(=O)C)O

Canonical_SMILES CC(=O)C1=C(O)[C@H]2N(C1=O)C([C@H]1[C@@H]2c2c[nH]c3c2c(C1)ccc3)(C)C

InChI 1/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3

InChI_3D 1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1

AuxInfo 1/0/N:18,19,20,1,2,3,13,4,12,6,7,16,8,9,5,14,15,10,11,17,21,22,24,25,23/E:(2,3)/rA:45cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;d9;s9;s9;s6;s7;s10s14;s13s14;s16;s12;s17;s17;s4s8;s11s15s17;d11;d12;s10;s1;s2;s3;s4;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s25;/rC:;-.5,.866,0;1,0,0;2.5827,2.0685,0;1,1.7321,0;0,1.7321,0;1.6691,2.4752,0;1.5,.866,0;2.6691,5.6935,0;2.7737,4.699,0;1.691,5.9014,0;3.4123,6.3627,0;-.2872,2.891,0;1.3601,3.4263,0;1.8601,4.2923,0;.382,3.6342,0;.2774,4.6287,0;4.3633,6.0536,0;-1.4343,4.2648,0;-.0316,5.5797,0;2.4781,1.0739,0;1.191,5.0354,0;1.2842,6.815,0;3.2044,7.3408,0;3.6397,4.199,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;3.0157,2.3185,0;-.7286,2.6563,0;-.595,3.285,0;1.0255,3.0547,0;2.1947,3.9207,0;.7535,3.9687,0;4.2088,5.5781,0;4.5178,6.5292,0;4.8389,5.8991,0;-1.3304,3.7758,0;-1.5383,4.7539,0;-1.9234,4.1609,0;-.5071,5.4252,0;.444,5.7343,0;-.1861,6.0553,0;2.8497,.7394,0;4.0727,4.449,0;

Duplicates ChEBI22450_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22450_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22450_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22450_t0.sdf

Formula	C₂₀H₂₀N₂O₃
MW	336.39
InChIKey	SZINUGQCTHLQAZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.7658
PSA	73.4
MR	98.3055
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.626
PM7_Total_Energy_ev	-3984.07557
PM7_Electronic_Energy_ev	-32863.02883
PM7_Dipole_Debye	10.12058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	327.31
PM7_COSMO_Volue_cubic_ang	391.93
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-4.706
PM7_Electronigativity_ev	4.706
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	2.6837658749394087
OPENEYE_Name	(2~{R},3~{S},9~{R})-5-acetyl-4-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),4,11(18),12,14-pentaen-6-one
SMILES	c1cc2c3c(c[nH]c3c1)C4C5C(=C(C(=O)N5C(C4C2)(C)C)C(=O)C)O
Canonical_SMILES	CC(=O)C1=C(O)[C@H]2N(C1=O)C([C@H]1[C@@H]2c2c[nH]c3c2c(C1)ccc3)(C)C
InChI	1/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3
InChI_3D	1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1
AuxInfo	1/0/N:18,19,20,1,2,3,13,4,12,6,7,16,8,9,5,14,15,10,11,17,21,22,24,25,23/E:(2,3)/rA:45cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;d9;s9;s9;s6;s7;s10s14;s13s14;s16;s12;s17;s17;s4s8;s11s15s17;d11;d12;s10;s1;s2;s3;s4;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s25;/rC:;-.5,.866,0;1,0,0;2.5827,2.0685,0;1,1.7321,0;0,1.7321,0;1.6691,2.4752,0;1.5,.866,0;2.6691,5.6935,0;2.7737,4.699,0;1.691,5.9014,0;3.4123,6.3627,0;-.2872,2.891,0;1.3601,3.4263,0;1.8601,4.2923,0;.382,3.6342,0;.2774,4.6287,0;4.3633,6.0536,0;-1.4343,4.2648,0;-.0316,5.5797,0;2.4781,1.0739,0;1.191,5.0354,0;1.2842,6.815,0;3.2044,7.3408,0;3.6397,4.199,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;3.0157,2.3185,0;-.7286,2.6563,0;-.595,3.285,0;1.0255,3.0547,0;2.1947,3.9207,0;.7535,3.9687,0;4.2088,5.5781,0;4.5178,6.5292,0;4.8389,5.8991,0;-1.3304,3.7758,0;-1.5383,4.7539,0;-1.9234,4.1609,0;-.5071,5.4252,0;.444,5.7343,0;-.1861,6.0553,0;2.8497,.7394,0;4.0727,4.449,0;
Duplicates	ChEBI22450_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22450_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22450_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22450_t0.sdf