CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189115 (103363)

Formula C₂₁H₁₉N₃O₄

MW 377.4

InChIKey YIUZDKJFCJRTGY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.6315

PSA 73.66

MR 107.682

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.4282

PM7_Total_Energy_ev -4574.66194

PM7_Electronic_Energy_ev -37646.81178

PM7_Dipole_Debye 5.22591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -0.801

PM7_COSMO_Area_square_ang 366.73

PM7_COSMO_Volue_cubic_ang 421.09

PM7_Electron_Affinity_ev 0.801

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 2.8449930245891197

OPENEYE_Name (2~{S})-10,18-dimethoxy-6,14,22-triazapentacyclo[12.8.0.0^{2,6}.0^{8,13}.0^{16,21}]docosa-1(22),8(13),9,11,16(21),17,19-heptaene-7,15-dione

SMILES c1cc(cc2c1nc3n(c2=O)-c4ccc(cc4C(=O)N5C3CCC5)OC)OC

Canonical_SMILES COc1ccc2c(c1)C(=O)N1CCC[C@H]1c1n2c(=O)c2c(n1)ccc(c2)OC

InChI 1/C21H19N3O4/c1-27-12-5-7-16-14(10-12)21(26)24-17-8-6-13(28-2)11-15(17)20(25)23-9-3-4-18(23)19(24)22-16/h5-8,10-11,18H,3-4,9H2,1-2H3

InChI_3D 1S/C21H19N3O4/c1-27-12-5-7-16-14(10-12)21(26)24-17-8-6-13(28-2)11-15(17)20(25)23-9-3-4-18(23)19(24)22-16/h5-8,10-11,18H,3-4,9H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:20,21,16,17,3,4,1,2,18,5,6,11,12,7,8,9,10,19,15,14,13,22,24,23,26,25,27,28/rA:47cCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;s7;s8;;;s16;s16;s15s17;;;s9d15;s10s13s15;s14s18s19;d13;d14;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;4.2113,-1.124,0;-.5,-.866,0;5.1669,-1.4187,0;1,-1.7321,0;5.6775,.2364,0;1.5,-.866,0;4.7219,.5311,0;1,0,0;3.9888,-.149,0;0,-1.7321,0;5.9,-.7386,0;2.5,-.866,0;4.6472,1.5283,0;2.5,.866,0;2.8895,3.4148,0;2.2897,2.6146,0;3.8359,3.0915,0;2.8653,1.7969,0;-1.5,-2.5981,0;7.5886,-.3531,0;1.5,.866,0;3,0,0;3.8209,2.0917,0;3,-1.7321,0;5.5132,2.0283,0;-.5,-2.5981,0;6.8555,-1.0333,0;-.25,.433,0;3.8448,-1.4641,0;-1,-.866,0;5.2782,-1.9062,0;1.25,-2.1651,0;6.044,.5765,0;2.4603,3.6712,0;3.0997,3.8684,0;1.9132,2.2856,0;1.9232,2.9547,0;3.9471,3.579,0;4.3323,3.0318,0;3.2054,1.4304,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;7.2485,.0134,0;7.9287,-.7197,0;7.9551,-.0131,0;

Duplicates ChEBI189115

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189115.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189115.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189115.sdf

Formula	C₂₁H₁₉N₃O₄
MW	377.4
InChIKey	YIUZDKJFCJRTGY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.6315
PSA	73.66
MR	107.682
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.4282
PM7_Total_Energy_ev	-4574.66194
PM7_Electronic_Energy_ev	-37646.81178
PM7_Dipole_Debye	5.22591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-0.801
PM7_COSMO_Area_square_ang	366.73
PM7_COSMO_Volue_cubic_ang	421.09
PM7_Electron_Affinity_ev	0.801
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	2.8449930245891197
OPENEYE_Name	(2~{S})-10,18-dimethoxy-6,14,22-triazapentacyclo[12.8.0.0^{2,6}.0^{8,13}.0^{16,21}]docosa-1(22),8(13),9,11,16(21),17,19-heptaene-7,15-dione
SMILES	c1cc(cc2c1nc3n(c2=O)-c4ccc(cc4C(=O)N5C3CCC5)OC)OC
Canonical_SMILES	COc1ccc2c(c1)C(=O)N1CCC[C@H]1c1n2c(=O)c2c(n1)ccc(c2)OC
InChI	1/C21H19N3O4/c1-27-12-5-7-16-14(10-12)21(26)24-17-8-6-13(28-2)11-15(17)20(25)23-9-3-4-18(23)19(24)22-16/h5-8,10-11,18H,3-4,9H2,1-2H3
InChI_3D	1S/C21H19N3O4/c1-27-12-5-7-16-14(10-12)21(26)24-17-8-6-13(28-2)11-15(17)20(25)23-9-3-4-18(23)19(24)22-16/h5-8,10-11,18H,3-4,9H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:20,21,16,17,3,4,1,2,18,5,6,11,12,7,8,9,10,19,15,14,13,22,24,23,26,25,27,28/rA:47cCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;s7;s8;;;s16;s16;s15s17;;;s9d15;s10s13s15;s14s18s19;d13;d14;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;4.2113,-1.124,0;-.5,-.866,0;5.1669,-1.4187,0;1,-1.7321,0;5.6775,.2364,0;1.5,-.866,0;4.7219,.5311,0;1,0,0;3.9888,-.149,0;0,-1.7321,0;5.9,-.7386,0;2.5,-.866,0;4.6472,1.5283,0;2.5,.866,0;2.8895,3.4148,0;2.2897,2.6146,0;3.8359,3.0915,0;2.8653,1.7969,0;-1.5,-2.5981,0;7.5886,-.3531,0;1.5,.866,0;3,0,0;3.8209,2.0917,0;3,-1.7321,0;5.5132,2.0283,0;-.5,-2.5981,0;6.8555,-1.0333,0;-.25,.433,0;3.8448,-1.4641,0;-1,-.866,0;5.2782,-1.9062,0;1.25,-2.1651,0;6.044,.5765,0;2.4603,3.6712,0;3.0997,3.8684,0;1.9132,2.2856,0;1.9232,2.9547,0;3.9471,3.579,0;4.3323,3.0318,0;3.2054,1.4304,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;7.2485,.0134,0;7.9287,-.7197,0;7.9551,-.0131,0;
Duplicates	ChEBI189115
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189115.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189115.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189115.sdf