CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2821_p0 (853)

Formula C₂₂H₂₆N₂O₄

MW 382.46

InChIKey DTDADHMBRZKXSC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 3.1253

PSA 63.79

MR 109.965

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.19603

PM7_Total_Energy_ev -4605.97025

PM7_Electronic_Energy_ev -39466.0475

PM7_Dipole_Debye 3.97477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.113

PM7_LUMO_Energy_ev -0.072

PM7_COSMO_Area_square_ang 383.5

PM7_COSMO_Volue_cubic_ang 452.14

PM7_Electron_Affinity_ev 0.072

PM7_Ionization_Energy_ev 8.113

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -4.0925

PM7_Electronigativity_ev 4.0925

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 2.0828946959333416

OPENEYE_Name methyl (1~{S},13~{R},15~{S},16~{S},20~{S})-7-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate

SMILES c1cc(cc2c1[nH]c3c2CCN4C3CC5C(=COC(C5C4)C)C(=O)OC)OC

Canonical_SMILES COc1ccc2c(c1)c1CCN3[C@H](c1[nH]2)C[C@H]1[C@@H](C3)[C@H](C)OC=C1C(=O)OC

InChI 1/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3

InChI_3D 1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/t12-,15-,17-,20-/m0/s1

AuxInfo 1/0/N:20,21,22,2,1,12,14,3,13,15,9,19,7,5,17,4,18,10,6,16,8,11,23,24,25,27,28,26/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;;d9;s10;s5;;s12;;s8s13;s10s13;s15s17;s18;s19;;;s6s8;s14s15s16;d11;s9s19;s7s21;s11s22;s1;s2;s3;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:5.2207,4.0461,0;6.0852,4.552,0;6.9636,3.0468,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;6.962,4.052,0;4.3617,1.536,0;.0015,1.0118,0;.8722,1.5167,0;.8692,2.5167,0;5.2513,.0208,0;2.616,1.5228,0;4.3756,-.4912,0;2.6229,-.4976,0;3.4916,1.0248,0;1.747,1.0164,0;1.748,.005,0;.8744,-.505,0;-.2484,-1.8473,0;7.8228,5.555,0;-.0013,4.0141,0;4.3495,2.5413,0;3.496,.0101,0;1.7337,3.0193,0;;7.8263,4.555,0;.0017,3.0141,0;4.7865,4.294,0;6.0824,5.052,0;7.397,2.7975,0;-.4316,1.2617,0;5.7427,.1134,0;5.4263,-.4476,0;2.2928,1.9043,0;2.9352,1.9076,0;4.6991,-.8724,0;4.0563,-.876,0;2.9454,-.8797,0;2.3025,-.8814,0;3.9261,.7774,0;2.1806,.7675,0;1.3143,.2537,0;1.197,-.887,0;.1351,-2.1681,0;-.632,-1.5265,0;-.5693,-2.2308,0;7.3228,5.5533,0;8.3228,5.5567,0;7.8211,6.055,0;-.5013,4.0126,0;.4987,4.0156,0;-.0028,4.5141,0;3.915,2.7887,0;

Duplicates ChEBI2821_p0;ChEBI3287_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2821_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2821_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2821_p0.sdf

Formula	C₂₂H₂₆N₂O₄
MW	382.46
InChIKey	DTDADHMBRZKXSC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	3.1253
PSA	63.79
MR	109.965
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.19603
PM7_Total_Energy_ev	-4605.97025
PM7_Electronic_Energy_ev	-39466.0475
PM7_Dipole_Debye	3.97477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.113
PM7_LUMO_Energy_ev	-0.072
PM7_COSMO_Area_square_ang	383.5
PM7_COSMO_Volue_cubic_ang	452.14
PM7_Electron_Affinity_ev	0.072
PM7_Ionization_Energy_ev	8.113
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-4.0925
PM7_Electronigativity_ev	4.0925
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	2.0828946959333416
OPENEYE_Name	methyl (1~{S},13~{R},15~{S},16~{S},20~{S})-7-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate
SMILES	c1cc(cc2c1[nH]c3c2CCN4C3CC5C(=COC(C5C4)C)C(=O)OC)OC
Canonical_SMILES	COc1ccc2c(c1)c1CCN3[C@H](c1[nH]2)C[C@H]1[C@@H](C3)[C@H](C)OC=C1C(=O)OC
InChI	1/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3
InChI_3D	1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/t12-,15-,17-,20-/m0/s1
AuxInfo	1/0/N:20,21,22,2,1,12,14,3,13,15,9,19,7,5,17,4,18,10,6,16,8,11,23,24,25,27,28,26/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;;d9;s10;s5;;s12;;s8s13;s10s13;s15s17;s18;s19;;;s6s8;s14s15s16;d11;s9s19;s7s21;s11s22;s1;s2;s3;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:5.2207,4.0461,0;6.0852,4.552,0;6.9636,3.0468,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;6.962,4.052,0;4.3617,1.536,0;.0015,1.0118,0;.8722,1.5167,0;.8692,2.5167,0;5.2513,.0208,0;2.616,1.5228,0;4.3756,-.4912,0;2.6229,-.4976,0;3.4916,1.0248,0;1.747,1.0164,0;1.748,.005,0;.8744,-.505,0;-.2484,-1.8473,0;7.8228,5.555,0;-.0013,4.0141,0;4.3495,2.5413,0;3.496,.0101,0;1.7337,3.0193,0;;7.8263,4.555,0;.0017,3.0141,0;4.7865,4.294,0;6.0824,5.052,0;7.397,2.7975,0;-.4316,1.2617,0;5.7427,.1134,0;5.4263,-.4476,0;2.2928,1.9043,0;2.9352,1.9076,0;4.6991,-.8724,0;4.0563,-.876,0;2.9454,-.8797,0;2.3025,-.8814,0;3.9261,.7774,0;2.1806,.7675,0;1.3143,.2537,0;1.197,-.887,0;.1351,-2.1681,0;-.632,-1.5265,0;-.5693,-2.2308,0;7.3228,5.5533,0;8.3228,5.5567,0;7.8211,6.055,0;-.5013,4.0126,0;.4987,4.0156,0;-.0028,4.5141,0;3.915,2.7887,0;
Duplicates	ChEBI2821_p0;ChEBI3287_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2821_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2821_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2821_p0.sdf