CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6510_p7_t0 (2868)

Formula C₂₁H₂₅N₂O₃

MW 353.44

InChIKey AUVZFRDLRJQTQF-BXULJDQUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.7225

PSA 55.3

MR 104.862

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.11431

PM7_Total_Energy_ev -4167.27409

PM7_Electronic_Energy_ev -37589.5879

PM7_Dipole_Debye 9.53928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.363

PM7_LUMO_Energy_ev -3.677

PM7_COSMO_Area_square_ang 336.2

PM7_COSMO_Volue_cubic_ang 420.95

PM7_Electron_Affinity_ev 3.677

PM7_Ionization_Energy_ev 11.363

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -7.52

PM7_Electronigativity_ev 7.52

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 7.357585219880302

OPENEYE_Name methyl (1~{R},12~{S},13~{R},15~{S},17~{R},20~{R})-12-ethyl-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)CC)C(=O)OC)N2

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

InChI 1/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/p+1/fC21H25N2O3/h23H/q+1

InChI_3D 1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/p+1/t15-,17-,19-,20+,21-/m0/s1

AuxInfo 1/1/N:19,20,21,1,2,3,4,11,12,10,13,7,5,6,15,8,16,9,14,18,17,22,23,24,26,25/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s7;;s11;;;s13;s15;s5s8s11s14;s10s14s16;;;s18s19;s6s8;s12s13s14;d9;s15s16;s9s20;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;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;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;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;6.9163,-1.5546,0;6.5096,-2.4682,0;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;5.596,-2.0614,0;1.5652,-2.9643,0;2.8111,.1738,0;

Duplicates ChEBI6510_p7_t0;ChEBI144374_t0;ChEBI182954_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6510_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6510_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6510_p7_t0.sdf

Formula	C₂₁H₂₅N₂O₃
MW	353.44
InChIKey	AUVZFRDLRJQTQF-BXULJDQUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.7225
PSA	55.3
MR	104.862
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.11431
PM7_Total_Energy_ev	-4167.27409
PM7_Electronic_Energy_ev	-37589.5879
PM7_Dipole_Debye	9.53928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.363
PM7_LUMO_Energy_ev	-3.677
PM7_COSMO_Area_square_ang	336.2
PM7_COSMO_Volue_cubic_ang	420.95
PM7_Electron_Affinity_ev	3.677
PM7_Ionization_Energy_ev	11.363
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-7.52
PM7_Electronigativity_ev	7.52
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	7.357585219880302
OPENEYE_Name	methyl (1~{R},12~{S},13~{R},15~{S},17~{R},20~{R})-12-ethyl-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)CC)C(=O)OC)N2
Canonical_SMILES	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)[C@H]1O[C@H]1C[N@H+]2CC4)cccc3
InChI	1/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/p+1/fC21H25N2O3/h23H/q+1
InChI_3D	1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/p+1/t15-,17-,19-,20+,21-/m0/s1
AuxInfo	1/1/N:19,20,21,1,2,3,4,11,12,10,13,7,5,6,15,8,16,9,14,18,17,22,23,24,26,25/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s7;;s11;;;s13;s15;s5s8s11s14;s10s14s16;;;s18s19;s6s8;s12s13s14;d9;s15s16;s9s20;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;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;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;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;6.9163,-1.5546,0;6.5096,-2.4682,0;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;5.596,-2.0614,0;1.5652,-2.9643,0;2.8111,.1738,0;
Duplicates	ChEBI6510_p7_t0;ChEBI144374_t0;ChEBI182954_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6510_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6510_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6510_p7_t0.sdf