CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188678 (102984)

Formula C₂₄H₂₅N₃O₃

MW 403.48

InChIKey FCEVLFGWAZSGTN-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.9775

PSA 70.67

MR 125.564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.45534

PM7_Total_Energy_ev -4729.18275

PM7_Electronic_Energy_ev -43825.34

PM7_Dipole_Debye 3.29787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 383.33

PM7_COSMO_Volue_cubic_ang 477.76

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -4.574

PM7_Electronigativity_ev 4.574

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 2.7391301387797853

OPENEYE_Name (2~{S},10~{R},12~{S})-10-(1,1-dimethylallyl)-6-methoxy-1,3,14-triazapentacyclo[10.9.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-4(9),5,7,15,17,19-hexaene-13,21-dione

SMILES c1ccc2c(c1)C(=O)N3C(C(=O)N2)CC4(C3Nc5c4ccc(c5)OC)C(C=C)(C)C

Canonical_SMILES C=CC([C@@]12C[C@@H]3N([C@@H]1Nc1c2ccc(c1)OC)C(=O)c1c(NC3=O)cccc1)(C)C

InChI 1/C24H25N3O3/c1-5-23(2,3)24-13-19-20(28)25-17-9-7-6-8-15(17)21(29)27(19)22(24)26-18-12-14(30-4)10-11-16(18)24/h5-12,19,22,26H,1,13H2,2-4H3,(H,25,28)/f/h25H

InChI_3D 1S/C24H25N3O3/c1-5-23(2,3)24-13-19-20(28)25-17-9-7-6-8-15(17)21(29)27(19)22(24)26-18-12-14(30-4)10-11-16(18)24/h5-12,19,22,26H,1,13H2,2-4H3,(H,25,28)/t19-,22-,24+/m0/s1

AuxInfo 1/1/N:15,21,22,23,16,1,2,3,5,6,4,7,17,12,8,9,10,11,18,14,13,19,24,20,25,26,27,29,28,30/E:(2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;s8;;;d15;;s14s17;;s9s17s19;;;;s16s20s21s22;s10s14;s11s19;s13s18s19;d13;d14;s12s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;-.5,-.866,0;1,0,0;6.5168,-2.337,0;0,-1.7321,0;7.4178,-1.9031,0;6.6662,-.3426,0;1.5,-.866,0;5.6905,-1.7737,0;1,-1.7321,0;5.7653,-.7765,0;7.4925,-.9059,0;2.4888,-.717,0;2.3209,-2.9577,0;4.8182,-5.0247,0;4.7883,-4.0251,0;4.0725,-2.7736,0;3.1472,-2.3944,0;4.1934,-1.1601,0;4.7191,-2.0108,0;6.1647,-4.3501,0;6.4897,-2.9738,0;8.4682,.5252,0;5.639,-3.4994,0;1.3653,-2.6629,0;4.84,-.3972,0;3.2219,-1.3972,0;2.7836,.2386,0;2.47,-3.9465,0;8.3935,-.472,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;6.4794,-2.8356,0;-.25,-2.1651,0;7.8309,-2.1848,0;6.7036,.156,0;4.3929,-5.2875,0;5.2585,-5.2616,0;4.348,-3.7882,0;4.4856,-3.0552,0;3.8355,-3.2139,0;2.7141,-2.1444,0;3.9305,-.7347,0;6.59,-4.0873,0;5.7393,-4.613,0;6.4275,-4.7755,0;6.2268,-2.5484,0;6.7525,-3.3991,0;6.915,-2.7109,0;7.9696,.5625,0;8.9668,.4878,0;8.5055,1.0238,0;1.0253,-3.0295,0;4.7214,.0885,0;

Duplicates ChEBI188678

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188678.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188678.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188678.sdf

Formula	C₂₄H₂₅N₃O₃
MW	403.48
InChIKey	FCEVLFGWAZSGTN-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.9775
PSA	70.67
MR	125.564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.45534
PM7_Total_Energy_ev	-4729.18275
PM7_Electronic_Energy_ev	-43825.34
PM7_Dipole_Debye	3.29787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	383.33
PM7_COSMO_Volue_cubic_ang	477.76
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-4.574
PM7_Electronigativity_ev	4.574
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	2.7391301387797853
OPENEYE_Name	(2~{S},10~{R},12~{S})-10-(1,1-dimethylallyl)-6-methoxy-1,3,14-triazapentacyclo[10.9.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-4(9),5,7,15,17,19-hexaene-13,21-dione
SMILES	c1ccc2c(c1)C(=O)N3C(C(=O)N2)CC4(C3Nc5c4ccc(c5)OC)C(C=C)(C)C
Canonical_SMILES	C=CC([C@@]12C[C@@H]3N([C@@H]1Nc1c2ccc(c1)OC)C(=O)c1c(NC3=O)cccc1)(C)C
InChI	1/C24H25N3O3/c1-5-23(2,3)24-13-19-20(28)25-17-9-7-6-8-15(17)21(29)27(19)22(24)26-18-12-14(30-4)10-11-16(18)24/h5-12,19,22,26H,1,13H2,2-4H3,(H,25,28)/f/h25H
InChI_3D	1S/C24H25N3O3/c1-5-23(2,3)24-13-19-20(28)25-17-9-7-6-8-15(17)21(29)27(19)22(24)26-18-12-14(30-4)10-11-16(18)24/h5-12,19,22,26H,1,13H2,2-4H3,(H,25,28)/t19-,22-,24+/m0/s1
AuxInfo	1/1/N:15,21,22,23,16,1,2,3,5,6,4,7,17,12,8,9,10,11,18,14,13,19,24,20,25,26,27,29,28,30/E:(2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;s8;;;d15;;s14s17;;s9s17s19;;;;s16s20s21s22;s10s14;s11s19;s13s18s19;d13;d14;s12s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;-.5,-.866,0;1,0,0;6.5168,-2.337,0;0,-1.7321,0;7.4178,-1.9031,0;6.6662,-.3426,0;1.5,-.866,0;5.6905,-1.7737,0;1,-1.7321,0;5.7653,-.7765,0;7.4925,-.9059,0;2.4888,-.717,0;2.3209,-2.9577,0;4.8182,-5.0247,0;4.7883,-4.0251,0;4.0725,-2.7736,0;3.1472,-2.3944,0;4.1934,-1.1601,0;4.7191,-2.0108,0;6.1647,-4.3501,0;6.4897,-2.9738,0;8.4682,.5252,0;5.639,-3.4994,0;1.3653,-2.6629,0;4.84,-.3972,0;3.2219,-1.3972,0;2.7836,.2386,0;2.47,-3.9465,0;8.3935,-.472,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;6.4794,-2.8356,0;-.25,-2.1651,0;7.8309,-2.1848,0;6.7036,.156,0;4.3929,-5.2875,0;5.2585,-5.2616,0;4.348,-3.7882,0;4.4856,-3.0552,0;3.8355,-3.2139,0;2.7141,-2.1444,0;3.9305,-.7347,0;6.59,-4.0873,0;5.7393,-4.613,0;6.4275,-4.7755,0;6.2268,-2.5484,0;6.7525,-3.3991,0;6.915,-2.7109,0;7.9696,.5625,0;8.9668,.4878,0;8.5055,1.0238,0;1.0253,-3.0295,0;4.7214,.0885,0;
Duplicates	ChEBI188678
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188678.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188678.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188678.sdf