CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3698_p0 (1450)

Formula C₂₂H₃₁N₃O₅

MW 417.5

InChIKey HHHKFGXWKKUNCY-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

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 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 1.8622

PSA 99.18

MR 118.966

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.86628

PM7_Total_Energy_ev -5155.87892

PM7_Electronic_Energy_ev -46518.22335

PM7_Dipole_Debye 6.84227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev 0.391

PM7_COSMO_Area_square_ang 423.99

PM7_COSMO_Volue_cubic_ang 520.54

PM7_Electron_Affinity_ev -0.391

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 9.433

PM7_Global_Hardness_ev 4.7165

PM7_Global_Softness_ev 0.212021626205873

PM7_Chemical_Potential_ev -4.3255

PM7_Electronigativity_ev 4.3255

PM7_Back_Donation_Energy_ev -1.179125

PM7_Electrophilicity_ev 1.98345703911799

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

SMILES c1ccc(cc1)CCC(C(=O)OCC)NC2C(=O)N3C(CCCN3CCC2)C(=O)O

Canonical_SMILES CCOC(=O)[C@@H](N[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/h27H

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)/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:18,21,1,2,3,10,11,4,5,12,13,19,20,14,15,6,16,22,17,7,8,9,25,24,23,26,29,27,28,30/E:(4,5)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:2.0821,-7.5017,0;2.5837,-6.6366,0;1.0821,-7.5057,0;2.0802,-5.7666,0;.5786,-6.6357,0;1.0751,-5.7617,0;1.4241,-1.1362,0;4.2023,-2.351,0;-1.2932,-3.6661,0;.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;-3.8907,-4.1689,0;.5742,-4.8962,0;.0733,-4.0307,0;-3.0252,-3.6679,0;-.4277,-3.1652,0;2.2192,-.5026,0;2.222,.5029,0;.4378,-2.6643,0;1.6481,-2.1108,0;3.8558,-3.2891,0;-1.2921,-4.6661,0;5.1879,-2.182,0;-2.1597,-3.167,0;2.3326,-7.9345,0;3.0837,-6.6368,0;.8332,-7.9393,0;2.331,-5.334,0;.0786,-6.6377,0;-.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;-4.1412,-3.7361,0;-3.6403,-4.6016,0;-4.3235,-4.4193,0;1.0069,-4.6458,0;.1414,-5.1467,0;.506,-3.7803,0;-.3595,-4.2812,0;-2.7748,-4.1007,0;-3.2757,-3.2352,0;-.6781,-2.7325,0;.8711,-2.9138,0;5.5075,-2.5666,0;

Duplicates ChEBI3698_p0;ChEBI145568_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3698_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3698_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3698_p0.sdf

Formula	C₂₂H₃₁N₃O₅
MW	417.5
InChIKey	HHHKFGXWKKUNCY-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
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	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	1.8622
PSA	99.18
MR	118.966
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.86628
PM7_Total_Energy_ev	-5155.87892
PM7_Electronic_Energy_ev	-46518.22335
PM7_Dipole_Debye	6.84227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	0.391
PM7_COSMO_Area_square_ang	423.99
PM7_COSMO_Volue_cubic_ang	520.54
PM7_Electron_Affinity_ev	-0.391
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	9.433
PM7_Global_Hardness_ev	4.7165
PM7_Global_Softness_ev	0.212021626205873
PM7_Chemical_Potential_ev	-4.3255
PM7_Electronigativity_ev	4.3255
PM7_Back_Donation_Energy_ev	-1.179125
PM7_Electrophilicity_ev	1.98345703911799
OPENEYE_Name	(4~{S},7~{S},11~{S})-7-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
SMILES	c1ccc(cc1)CCC(C(=O)OCC)NC2C(=O)N3C(CCCN3CCC2)C(=O)O
Canonical_SMILES	CCOC(=O)[C@@H](N[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/h27H
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)/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:18,21,1,2,3,10,11,4,5,12,13,19,20,14,15,6,16,22,17,7,8,9,25,24,23,26,29,27,28,30/E:(4,5)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:2.0821,-7.5017,0;2.5837,-6.6366,0;1.0821,-7.5057,0;2.0802,-5.7666,0;.5786,-6.6357,0;1.0751,-5.7617,0;1.4241,-1.1362,0;4.2023,-2.351,0;-1.2932,-3.6661,0;.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;-3.8907,-4.1689,0;.5742,-4.8962,0;.0733,-4.0307,0;-3.0252,-3.6679,0;-.4277,-3.1652,0;2.2192,-.5026,0;2.222,.5029,0;.4378,-2.6643,0;1.6481,-2.1108,0;3.8558,-3.2891,0;-1.2921,-4.6661,0;5.1879,-2.182,0;-2.1597,-3.167,0;2.3326,-7.9345,0;3.0837,-6.6368,0;.8332,-7.9393,0;2.331,-5.334,0;.0786,-6.6377,0;-.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;-4.1412,-3.7361,0;-3.6403,-4.6016,0;-4.3235,-4.4193,0;1.0069,-4.6458,0;.1414,-5.1467,0;.506,-3.7803,0;-.3595,-4.2812,0;-2.7748,-4.1007,0;-3.2757,-3.2352,0;-.6781,-2.7325,0;.8711,-2.9138,0;5.5075,-2.5666,0;
Duplicates	ChEBI3698_p0;ChEBI145568_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3698_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3698_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3698_p0.sdf