CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3331_p0 (1177)

Formula C₂₀H₂₇N₃O₃

MW 357.45

InChIKey YFRYJFMFQOBOSY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 1.9111

PSA 65.64

MR 104.736

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.02368

PM7_Total_Energy_ev -4263.07756

PM7_Electronic_Energy_ev -37113.89727

PM7_Dipole_Debye 7.18907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -0.065

PM7_COSMO_Area_square_ang 363.59

PM7_COSMO_Volue_cubic_ang 431.76

PM7_Electron_Affinity_ev 0.065

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -4.3975

PM7_Electronigativity_ev 4.3975

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 2.2317375937680324

OPENEYE_Name [(1~{S},2~{S},4~{S},7~{S},10~{R})-14-oxo-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-4-yl] 1~{H}-pyrrole-2-carboxylate

SMILES c1cc([nH]c1)C(=O)OC2CCN3CC4CC(C3C2)CN5C4CCCC5=O

Canonical_SMILES O=C1CCC[C@H]2N1C[C@@H]1C[C@@H]2CN2[C@H]1C[C@H](CC2)OC(=O)c1ccc[nH]1

InChI 1/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2

InChI_3D 1S/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2/t13-,14+,15+,17-,18+/m1/s1

AuxInfo 1/0/N:8,1,2,9,7,10,3,13,11,12,15,14,17,16,20,4,18,19,5,6,21,23,22,24,25,26/rA:53cCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s4;s5;s7;s8;;;;s10;;;s11s14;s11s15;s9s17;s12s16;s10s12;s3s4;s5s14s18;s13s15s19;d5;d6;s6s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;/rC:6.0996,7.6152,0;6.574,6.7332,0;5.1162,7.4343,0;5.8834,6.0077,0;.5179,.8914,0;6.0631,5.024,0;;.5159,-.8934,0;1.5496,-.8954,0;6.1356,1.7696,0;3.5826,.8787,0;4.5867,2.6493,0;5.6268,.8787,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;2.0598,-.0019,0;4.0856,1.7563,0;5.6156,2.655,0;4.9782,6.4434,0;1.5438,.8915,0;4.6057,.871,0;.019,1.7581,0;7.0049,4.6878,0;5.3011,4.3765,0;6.316,8.0659,0;7.0695,6.6665,0;4.755,7.78,0;-.3833,-.3211,0;-.3824,.3221,0;.6021,-1.3859,0;.046,-1.0641,0;2.0199,-1.0652,0;1.4629,-1.3878,0;6.5165,2.0935,0;6.5204,1.4504,0;3.9661,1.1996,0;3.9665,.5584,0;4.1152,2.8156,0;4.6697,3.1424,0;6.0976,.7103,0;5.5432,.3857,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;3.0834,-.4967,0;1.5598,-.0031,0;4.5856,1.7613,0;6.0843,2.8292,0;4.5375,6.2073,0;

Duplicates ChEBI3331_p0;ChEBI177550_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3331_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3331_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3331_p0.sdf

Formula	C₂₀H₂₇N₃O₃
MW	357.45
InChIKey	YFRYJFMFQOBOSY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	1.9111
PSA	65.64
MR	104.736
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.02368
PM7_Total_Energy_ev	-4263.07756
PM7_Electronic_Energy_ev	-37113.89727
PM7_Dipole_Debye	7.18907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-0.065
PM7_COSMO_Area_square_ang	363.59
PM7_COSMO_Volue_cubic_ang	431.76
PM7_Electron_Affinity_ev	0.065
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-4.3975
PM7_Electronigativity_ev	4.3975
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	2.2317375937680324
OPENEYE_Name	[(1~{S},2~{S},4~{S},7~{S},10~{R})-14-oxo-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-4-yl] 1~{H}-pyrrole-2-carboxylate
SMILES	c1cc([nH]c1)C(=O)OC2CCN3CC4CC(C3C2)CN5C4CCCC5=O
Canonical_SMILES	O=C1CCC[C@H]2N1C[C@@H]1C[C@@H]2CN2[C@H]1C[C@H](CC2)OC(=O)c1ccc[nH]1
InChI	1/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2
InChI_3D	1S/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2/t13-,14+,15+,17-,18+/m1/s1
AuxInfo	1/0/N:8,1,2,9,7,10,3,13,11,12,15,14,17,16,20,4,18,19,5,6,21,23,22,24,25,26/rA:53cCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s4;s5;s7;s8;;;;s10;;;s11s14;s11s15;s9s17;s12s16;s10s12;s3s4;s5s14s18;s13s15s19;d5;d6;s6s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;/rC:6.0996,7.6152,0;6.574,6.7332,0;5.1162,7.4343,0;5.8834,6.0077,0;.5179,.8914,0;6.0631,5.024,0;;.5159,-.8934,0;1.5496,-.8954,0;6.1356,1.7696,0;3.5826,.8787,0;4.5867,2.6493,0;5.6268,.8787,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;2.0598,-.0019,0;4.0856,1.7563,0;5.6156,2.655,0;4.9782,6.4434,0;1.5438,.8915,0;4.6057,.871,0;.019,1.7581,0;7.0049,4.6878,0;5.3011,4.3765,0;6.316,8.0659,0;7.0695,6.6665,0;4.755,7.78,0;-.3833,-.3211,0;-.3824,.3221,0;.6021,-1.3859,0;.046,-1.0641,0;2.0199,-1.0652,0;1.4629,-1.3878,0;6.5165,2.0935,0;6.5204,1.4504,0;3.9661,1.1996,0;3.9665,.5584,0;4.1152,2.8156,0;4.6697,3.1424,0;6.0976,.7103,0;5.5432,.3857,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;3.0834,-.4967,0;1.5598,-.0031,0;4.5856,1.7613,0;6.0843,2.8292,0;4.5375,6.2073,0;
Duplicates	ChEBI3331_p0;ChEBI177550_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3331_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3331_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3331_p0.sdf