CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2783_p7_t0 (825)

Formula C₂₁H₂₃N₂O₄

MW 367.42

InChIKey SXLKMYFJLWDXFU-KSKROSSKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

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 1

logP 2.2507

PSA 69.07

MR 105.062

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.82829

PM7_Total_Energy_ev -4436.64609

PM7_Electronic_Energy_ev -39632.25108

PM7_Dipole_Debye 10.50781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.521

PM7_LUMO_Energy_ev -3.726

PM7_COSMO_Area_square_ang 340.3

PM7_COSMO_Volue_cubic_ang 420.65

PM7_Electron_Affinity_ev 3.726

PM7_Ionization_Energy_ev 11.521

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -7.6235

PM7_Electronigativity_ev 7.6235

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 7.455773220012829

OPENEYE_Name methyl (1~{R},12~{R},16~{S},19~{R},22~{R})-14-oxo-15-oxa-8-aza-19-azoniahexacyclo[10.9.1.0^{1,9}.0^{2,7}.0^{12,16}.0^{19,22}]docosa-2,4,6,9-tetraene-10-carboxylate

SMILES c1ccc2c(c1)C34C(=C(CC56C3[NH+](CCC5OC(=O)C6)CC4)C(=O)OC)N2

Canonical_SMILES COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CC(=O)O[C@H]5CC[N@H+]2CC4)cccc3

InChI 1/C21H22N2O4/c1-26-18(25)12-10-20-11-16(24)27-15(20)6-8-23-9-7-21(19(20)23)13-4-2-3-5-14(13)22-17(12)21/h2-5,15,19,22H,6-11H2,1H3/p+1/fC21H23N2O4/h23H/q+1

InChI_3D 1S/C21H22N2O4/c1-26-18(25)12-10-20-11-16(24)27-15(20)6-8-23-9-7-21(19(20)23)13-4-2-3-5-14(13)22-17(12)21/h2-5,15,19,22H,6-11H2,1H3/p+1/t15-,19-,20-,21-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,13,14,15,16,11,12,7,5,6,18,9,8,10,17,20,19,22,23,24,25,27,26/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s7;s9;;;s13;s14;;s13;s5s8s14s17;s11s12s17s18;;s6s8;s15s16s17;d9;d10;s9s18;s10s21;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s23;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;3.4962,2.4752,0;2.5827,2.0685,0;5.5097,1.8439,0;3.6008,3.4697,0;4.3052,1.8874,0;4.5097,1.8439,0;4.9052,-.6894,0;1.7045,.1497,0;3.9917,-1.0962,0;2.2045,-.7163,0;3.2872,.4862,0;5.0097,.3051,0;2.4781,1.0739,0;4.2007,.8929,0;2.8963,5.052,0;1.6691,2.4752,0;3.1826,-.5084,0;6.0975,2.653,0;4.5143,3.8765,0;5.8187,.8929,0;2.7917,4.0575,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;4.5244,2.3368,0;4.7859,1.7496,0;4.0207,1.9479,0;4.562,2.3412,0;5.404,-.6545,0;5.0262,-1.1746,0;1.3,-.1441,0;1.3699,.5213,0;4.2712,-1.5107,0;3.632,-1.4435,0;2.359,-1.1918,0;1.7477,-.9196,0;2.8542,.2362,0;5.4427,.0551,0;2.399,5.1043,0;3.3935,4.9998,0;2.9485,5.5493,0;1.5652,2.9643,0;3.0787,-.9974,0;

Duplicates ChEBI2783_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2783_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2783_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2783_p7_t0.sdf

Formula	C₂₁H₂₃N₂O₄
MW	367.42
InChIKey	SXLKMYFJLWDXFU-KSKROSSKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
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	1
logP	2.2507
PSA	69.07
MR	105.062
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.82829
PM7_Total_Energy_ev	-4436.64609
PM7_Electronic_Energy_ev	-39632.25108
PM7_Dipole_Debye	10.50781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.521
PM7_LUMO_Energy_ev	-3.726
PM7_COSMO_Area_square_ang	340.3
PM7_COSMO_Volue_cubic_ang	420.65
PM7_Electron_Affinity_ev	3.726
PM7_Ionization_Energy_ev	11.521
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-7.6235
PM7_Electronigativity_ev	7.6235
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	7.455773220012829
OPENEYE_Name	methyl (1~{R},12~{R},16~{S},19~{R},22~{R})-14-oxo-15-oxa-8-aza-19-azoniahexacyclo[10.9.1.0^{1,9}.0^{2,7}.0^{12,16}.0^{19,22}]docosa-2,4,6,9-tetraene-10-carboxylate
SMILES	c1ccc2c(c1)C34C(=C(CC56C3[NH+](CCC5OC(=O)C6)CC4)C(=O)OC)N2
Canonical_SMILES	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CC(=O)O[C@H]5CC[N@H+]2CC4)cccc3
InChI	1/C21H22N2O4/c1-26-18(25)12-10-20-11-16(24)27-15(20)6-8-23-9-7-21(19(20)23)13-4-2-3-5-14(13)22-17(12)21/h2-5,15,19,22H,6-11H2,1H3/p+1/fC21H23N2O4/h23H/q+1
InChI_3D	1S/C21H22N2O4/c1-26-18(25)12-10-20-11-16(24)27-15(20)6-8-23-9-7-21(19(20)23)13-4-2-3-5-14(13)22-17(12)21/h2-5,15,19,22H,6-11H2,1H3/p+1/t15-,19-,20-,21-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,13,14,15,16,11,12,7,5,6,18,9,8,10,17,20,19,22,23,24,25,27,26/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s7;s9;;;s13;s14;;s13;s5s8s14s17;s11s12s17s18;;s6s8;s15s16s17;d9;d10;s9s18;s10s21;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s23;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;3.4962,2.4752,0;2.5827,2.0685,0;5.5097,1.8439,0;3.6008,3.4697,0;4.3052,1.8874,0;4.5097,1.8439,0;4.9052,-.6894,0;1.7045,.1497,0;3.9917,-1.0962,0;2.2045,-.7163,0;3.2872,.4862,0;5.0097,.3051,0;2.4781,1.0739,0;4.2007,.8929,0;2.8963,5.052,0;1.6691,2.4752,0;3.1826,-.5084,0;6.0975,2.653,0;4.5143,3.8765,0;5.8187,.8929,0;2.7917,4.0575,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;4.5244,2.3368,0;4.7859,1.7496,0;4.0207,1.9479,0;4.562,2.3412,0;5.404,-.6545,0;5.0262,-1.1746,0;1.3,-.1441,0;1.3699,.5213,0;4.2712,-1.5107,0;3.632,-1.4435,0;2.359,-1.1918,0;1.7477,-.9196,0;2.8542,.2362,0;5.4427,.0551,0;2.399,5.1043,0;3.3935,4.9998,0;2.9485,5.5493,0;1.5652,2.9643,0;3.0787,-.9974,0;
Duplicates	ChEBI2783_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2783_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2783_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2783_p7_t0.sdf