CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3698_p7 (1451)

Formula C₂₂H₃₁N₃O₅

MW 417.5

InChIKey HHHKFGXWKKUNCY-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 0.4451

PSA 103.76

MR 120.223

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.26462

PM7_Total_Energy_ev -5154.13079

PM7_Electronic_Energy_ev -47523.81254

PM7_Dipole_Debye 7.22089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.082

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 416.39

PM7_COSMO_Volue_cubic_ang 511.31

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 8.082

PM7_Energy_Gap_ev 7.683

PM7_Global_Hardness_ev 3.8415

PM7_Global_Softness_ev 0.2603149811271639

PM7_Chemical_Potential_ev -4.2405

PM7_Electronigativity_ev 4.2405

PM7_Back_Donation_Energy_ev -0.960375

PM7_Electrophilicity_ev 2.340471202655213

OPENEYE_Name (4~{S},7~{S},11~{S})-7-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate

SMILES c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C2C(=O)N3C(CCCN3CCC2)C(=O)[O-]

Canonical_SMILES CCOC(=O)[C@@H]([NH2+][C@H]1CCCN2N(C1=O)[C@@H](CCC2)C(=O)O)CCc1ccccc1

InChI 1/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/f/h23H

InChI_3D 1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/p+1/t17-,18-,19-/m0/s1

AuxInfo 1/1/N:18,21,1,2,3,10,11,4,5,12,13,19,20,14,15,6,16,22,17,7,8,9,25,24,23,26,27,29,28,30/E:(4,5)(8,9)(27,28)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;s10;s11;s7s12;s8s13;;s6;s19;s18;s9s20;s7s17;s14s15s23;s16s22;d7;d8;d9;s8;s9s21;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s25;/rC:.4442,-8.6747,0;1.3111,-8.1763,0;-.4239,-8.1781,0;1.3101,-7.1711,0;-.4249,-7.1729,0;.442,-6.6643,0;1.4241,-1.1362,0;4.2023,-2.351,0;-.5611,-3.6654,0;.4384,.9159,0;3.9596,.4979,0;;3.9567,-.5076,0;1.429,1.1418,0;3.0895,1.006,0;.436,-.9143,0;3.0837,-1.0052,0;-3.0602,-4.534,0;.441,-5.6643,0;.4399,-4.6643,0;-2.0602,-4.533,0;.4389,-3.6643,0;2.2192,-.5026,0;2.222,.5029,0;.4378,-2.6643,0;1.6481,-2.1108,0;3.8558,-3.2891,0;-1.062,-2.7999,0;5.1879,-2.182,0;-1.0602,-4.5319,0;.4447,-9.1747,0;1.7441,-8.4265,0;-.8562,-8.4292,0;1.7436,-6.9219,0;-.8589,-6.9246,0;-.0492,1.0264,0;.4381,1.4159,0;4.1326,.967,0;4.4517,.4093,0;-.3915,-.3111,0;-.391,.3116,0;4.4494,-.4226,0;4.1255,-.9782,0;1.2129,1.5927,0;1.821,1.4522,0;2.7682,1.3891,0;3.4119,1.3882,0;-.0516,-1.0249,0;2.7608,-1.387,0;-3.0607,-4.034,0;-3.0597,-5.034,0;-3.5602,-4.5345,0;.941,-5.6638,0;-.059,-5.6648,0;.9399,-4.6638,0;-.0601,-4.6648,0;-2.0607,-4.033,0;-2.0597,-5.033,0;.9389,-3.6638,0;-.0622,-2.6648,0;.9378,-2.6638,0;

Duplicates ChEBI3698_p7;ChEBI145568_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3698_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3698_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3698_p7.sdf

Formula	C₂₂H₃₁N₃O₅
MW	417.5
InChIKey	HHHKFGXWKKUNCY-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	0.4451
PSA	103.76
MR	120.223
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.26462
PM7_Total_Energy_ev	-5154.13079
PM7_Electronic_Energy_ev	-47523.81254
PM7_Dipole_Debye	7.22089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.082
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	416.39
PM7_COSMO_Volue_cubic_ang	511.31
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	8.082
PM7_Energy_Gap_ev	7.683
PM7_Global_Hardness_ev	3.8415
PM7_Global_Softness_ev	0.2603149811271639
PM7_Chemical_Potential_ev	-4.2405
PM7_Electronigativity_ev	4.2405
PM7_Back_Donation_Energy_ev	-0.960375
PM7_Electrophilicity_ev	2.340471202655213
OPENEYE_Name	(4~{S},7~{S},11~{S})-7-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
SMILES	c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C2C(=O)N3C(CCCN3CCC2)C(=O)[O-]
Canonical_SMILES	CCOC(=O)[C@@H]([NH2+][C@H]1CCCN2N(C1=O)[C@@H](CCC2)C(=O)O)CCc1ccccc1
InChI	1/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/f/h23H
InChI_3D	1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/p+1/t17-,18-,19-/m0/s1
AuxInfo	1/1/N:18,21,1,2,3,10,11,4,5,12,13,19,20,14,15,6,16,22,17,7,8,9,25,24,23,26,27,29,28,30/E:(4,5)(8,9)(27,28)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;s10;s11;s7s12;s8s13;;s6;s19;s18;s9s20;s7s17;s14s15s23;s16s22;d7;d8;d9;s8;s9s21;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s25;/rC:.4442,-8.6747,0;1.3111,-8.1763,0;-.4239,-8.1781,0;1.3101,-7.1711,0;-.4249,-7.1729,0;.442,-6.6643,0;1.4241,-1.1362,0;4.2023,-2.351,0;-.5611,-3.6654,0;.4384,.9159,0;3.9596,.4979,0;;3.9567,-.5076,0;1.429,1.1418,0;3.0895,1.006,0;.436,-.9143,0;3.0837,-1.0052,0;-3.0602,-4.534,0;.441,-5.6643,0;.4399,-4.6643,0;-2.0602,-4.533,0;.4389,-3.6643,0;2.2192,-.5026,0;2.222,.5029,0;.4378,-2.6643,0;1.6481,-2.1108,0;3.8558,-3.2891,0;-1.062,-2.7999,0;5.1879,-2.182,0;-1.0602,-4.5319,0;.4447,-9.1747,0;1.7441,-8.4265,0;-.8562,-8.4292,0;1.7436,-6.9219,0;-.8589,-6.9246,0;-.0492,1.0264,0;.4381,1.4159,0;4.1326,.967,0;4.4517,.4093,0;-.3915,-.3111,0;-.391,.3116,0;4.4494,-.4226,0;4.1255,-.9782,0;1.2129,1.5927,0;1.821,1.4522,0;2.7682,1.3891,0;3.4119,1.3882,0;-.0516,-1.0249,0;2.7608,-1.387,0;-3.0607,-4.034,0;-3.0597,-5.034,0;-3.5602,-4.5345,0;.941,-5.6638,0;-.059,-5.6648,0;.9399,-4.6638,0;-.0601,-4.6648,0;-2.0607,-4.033,0;-2.0597,-5.033,0;.9389,-3.6638,0;-.0622,-2.6648,0;.9378,-2.6638,0;
Duplicates	ChEBI3698_p7;ChEBI145568_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3698_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3698_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3698_p7.sdf