CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6510_p0_t0 (2867)

Formula C₂₁H₂₄N₂O₃

MW 352.43

InChIKey AUVZFRDLRJQTQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.5083

PSA 54.1

MR 103.9

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.35099

PM7_Total_Energy_ev -4160.05628

PM7_Electronic_Energy_ev -37114.99576

PM7_Dipole_Debye 1.4966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.333

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 333.44

PM7_COSMO_Volue_cubic_ang 415.74

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 8.333

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -4.3075

PM7_Electronigativity_ev 4.3075

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 2.3046275307415227

OPENEYE_Name methyl (1~{R},12~{S},13~{R},15~{S},17~{R},20~{R})-12-ethyl-14-oxa-8,17-diazahexacyclo[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(C3N(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]1CN2CC4)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

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/t15-,17-,19-,20+,21-/m0/s1

AuxInfo 1/0/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/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI6510_p0_t0;ChEBI182954_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6510_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6510_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6510_p0_t0.sdf

Formula	C₂₁H₂₄N₂O₃
MW	352.43
InChIKey	AUVZFRDLRJQTQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.5083
PSA	54.1
MR	103.9
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.35099
PM7_Total_Energy_ev	-4160.05628
PM7_Electronic_Energy_ev	-37114.99576
PM7_Dipole_Debye	1.4966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.333
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	333.44
PM7_COSMO_Volue_cubic_ang	415.74
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	8.333
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-4.3075
PM7_Electronigativity_ev	4.3075
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	2.3046275307415227
OPENEYE_Name	methyl (1~{R},12~{S},13~{R},15~{S},17~{R},20~{R})-12-ethyl-14-oxa-8,17-diazahexacyclo[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(C3N(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]1CN2CC4)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
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/t15-,17-,19-,20+,21-/m0/s1
AuxInfo	1/0/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/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI6510_p0_t0;ChEBI182954_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6510_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6510_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6510_p0_t0.sdf