CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5765_p7_t0 (2482)

Formula C₂₁H₂₅N₂O₄

MW 369.44

InChIKey QVNXPWJNUKKMHP-XVMUFREANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.6933

PSA 75.53

MR 106.024

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.32404

PM7_Total_Energy_ev -4462.42118

PM7_Electronic_Energy_ev -40701.1954

PM7_Dipole_Debye 9.18741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.395

PM7_LUMO_Energy_ev -3.718

PM7_COSMO_Area_square_ang 340.84

PM7_COSMO_Volue_cubic_ang 430.37

PM7_Electron_Affinity_ev 3.718

PM7_Ionization_Energy_ev 11.395

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -7.5565

PM7_Electronigativity_ev 7.5565

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 7.437891396378793

OPENEYE_Name methyl (1~{R},12~{S},13~{R},15~{S},17~{R},20~{R})-12-[(1~{R})-1-hydroxyethyl]-14-oxa-8-aza-17-azoniahexacyclo[10.7.1.0^{1,9}.0^{2,7}.0^{13,15}.0^{17,20}]icosa-2,4,6,9-tetraene-10-carboxylate

SMILES c1ccc2c(c1)C34C(=C(CC5(C3[NH+](CC4)CC6C5O6)C(C)O)C(=O)OC)N2

Canonical_SMILES COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)([C@H](O)C)[C@H]1O[C@H]1C[N@H+]2CC4)cccc3

InChI 1/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/p+1/fC21H25N2O4/h23H/q+1

InChI_3D 1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/p+1/t11-,15+,17+,19-,20+,21+/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,11,12,10,13,21,7,5,6,15,8,16,9,14,17,18,22,23,26,24,27,25/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s7;;s11;;;s13;s15;s5s8s11s14;s10s14s16;;;s18s19;s6s8;s12s13s14;d9;s15s16;s21;s9s20;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s26;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;3.6008,-3.4697,0;4.3052,-1.8874,0;1.7045,-.1497,0;2.2045,.7163,0;3.9917,1.0962,0;3.2872,-.4862,0;4.9052,.6894,0;5.0097,-.3051,0;2.4781,-1.0739,0;4.2007,-.8929,0;6.713,-2.0114,0;4.6188,-4.871,0;5.7994,-1.6047,0;1.6691,-2.4752,0;3.1826,.5084,0;2.7917,-4.0575,0;5.8187,.2827,0;5.3927,-2.5182,0;4.5143,-3.8765,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;4.7859,-1.7496,0;4.5244,-2.3368,0;1.3699,-.5213,0;1.3,.1441,0;1.7477,.9196,0;2.359,1.1918,0;3.632,1.4435,0;4.2712,1.5107,0;3.2872,-.9862,0;5.1086,1.1462,0;4.553,-.1017,0;6.5096,-2.4682,0;6.9163,-1.5546,0;7.1697,-2.2148,0;5.1161,-4.8187,0;4.1216,-4.9232,0;4.6711,-5.3682,0;6.0028,-1.1479,0;1.5652,-2.9643,0;5.6866,-2.9227,0;2.8111,.1738,0;

Duplicates ChEBI5765_p7_t0;ChEBI144375_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5765_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5765_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5765_p7_t0.sdf

Formula	C₂₁H₂₅N₂O₄
MW	369.44
InChIKey	QVNXPWJNUKKMHP-XVMUFREANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.6933
PSA	75.53
MR	106.024
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.32404
PM7_Total_Energy_ev	-4462.42118
PM7_Electronic_Energy_ev	-40701.1954
PM7_Dipole_Debye	9.18741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.395
PM7_LUMO_Energy_ev	-3.718
PM7_COSMO_Area_square_ang	340.84
PM7_COSMO_Volue_cubic_ang	430.37
PM7_Electron_Affinity_ev	3.718
PM7_Ionization_Energy_ev	11.395
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-7.5565
PM7_Electronigativity_ev	7.5565
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	7.437891396378793
OPENEYE_Name	methyl (1~{R},12~{S},13~{R},15~{S},17~{R},20~{R})-12-[(1~{R})-1-hydroxyethyl]-14-oxa-8-aza-17-azoniahexacyclo[10.7.1.0^{1,9}.0^{2,7}.0^{13,15}.0^{17,20}]icosa-2,4,6,9-tetraene-10-carboxylate
SMILES	c1ccc2c(c1)C34C(=C(CC5(C3[NH+](CC4)CC6C5O6)C(C)O)C(=O)OC)N2
Canonical_SMILES	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)([C@H](O)C)[C@H]1O[C@H]1C[N@H+]2CC4)cccc3
InChI	1/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/p+1/fC21H25N2O4/h23H/q+1
InChI_3D	1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/p+1/t11-,15+,17+,19-,20+,21+/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,11,12,10,13,21,7,5,6,15,8,16,9,14,17,18,22,23,26,24,27,25/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s7;;s11;;;s13;s15;s5s8s11s14;s10s14s16;;;s18s19;s6s8;s12s13s14;d9;s15s16;s21;s9s20;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s26;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;3.6008,-3.4697,0;4.3052,-1.8874,0;1.7045,-.1497,0;2.2045,.7163,0;3.9917,1.0962,0;3.2872,-.4862,0;4.9052,.6894,0;5.0097,-.3051,0;2.4781,-1.0739,0;4.2007,-.8929,0;6.713,-2.0114,0;4.6188,-4.871,0;5.7994,-1.6047,0;1.6691,-2.4752,0;3.1826,.5084,0;2.7917,-4.0575,0;5.8187,.2827,0;5.3927,-2.5182,0;4.5143,-3.8765,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;4.7859,-1.7496,0;4.5244,-2.3368,0;1.3699,-.5213,0;1.3,.1441,0;1.7477,.9196,0;2.359,1.1918,0;3.632,1.4435,0;4.2712,1.5107,0;3.2872,-.9862,0;5.1086,1.1462,0;4.553,-.1017,0;6.5096,-2.4682,0;6.9163,-1.5546,0;7.1697,-2.2148,0;5.1161,-4.8187,0;4.1216,-4.9232,0;4.6711,-5.3682,0;6.0028,-1.1479,0;1.5652,-2.9643,0;5.6866,-2.9227,0;2.8111,.1738,0;
Duplicates	ChEBI5765_p7_t0;ChEBI144375_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5765_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5765_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5765_p7_t0.sdf