CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15565_p7 (12511)

Formula C₂₀H₂₆N₃O₅

MW 388.44

InChIKey UVAUYSRYXACKSC-WOZCJXTENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.54

logP -0.0334

PSA 114.76

MR 111.096

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.88057

PM7_Total_Energy_ev -4844.21768

PM7_Electronic_Energy_ev -40954.66529

PM7_Dipole_Debye 5.91384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.349

PM7_LUMO_Energy_ev 1.975

PM7_COSMO_Area_square_ang 387.7

PM7_COSMO_Volue_cubic_ang 465.63

PM7_Electron_Affinity_ev -1.975

PM7_Ionization_Energy_ev 5.349

PM7_Energy_Gap_ev 7.324

PM7_Global_Hardness_ev 3.662

PM7_Global_Softness_ev 0.2730748225013654

PM7_Chemical_Potential_ev -1.687

PM7_Electronigativity_ev 1.687

PM7_Back_Donation_Energy_ev -0.9155

PM7_Electrophilicity_ev 0.38858123975969416

OPENEYE_Name (4~{S},7~{S},11~{S})-7-[[(1~{S})-1-carboxylato-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)[O-])[NH2+]C2C(=O)N3C(CCCN3CCC2)C(=O)[O-]

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

InChI 1/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/p-1/fC20H26N3O5/h21H/q-1

InChI_3D 1S/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/p+1/t15-,16-,17-/m0/s1

AuxInfo 1/1/N:1,2,3,10,11,4,5,12,13,18,19,14,15,6,16,20,17,7,9,8,23,22,21,24,26,28,25,27/E:(2,3)(6,7)(25,26)(27,28)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;s10;s11;s7s12;s8s13;s6;s18;s9s19;s7s17;s14s15s21;s16s20;d7;d8;d9;s8;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s23;s23;/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;.441,-5.6643,0;.4399,-4.6643,0;.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;-1.0602,-4.5319,0;5.1879,-2.182,0;-1.062,-2.7999,0;.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;.941,-5.6638,0;-.059,-5.6648,0;.9399,-4.6638,0;-.0601,-4.6648,0;.9389,-3.6638,0;-.0622,-2.6648,0;.9378,-2.6638,0;

Duplicates DB15565_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15565_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15565_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15565_p7.sdf

Formula	C₂₀H₂₆N₃O₅
MW	388.44
InChIKey	UVAUYSRYXACKSC-WOZCJXTENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.54
logP	-0.0334
PSA	114.76
MR	111.096
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.88057
PM7_Total_Energy_ev	-4844.21768
PM7_Electronic_Energy_ev	-40954.66529
PM7_Dipole_Debye	5.91384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.349
PM7_LUMO_Energy_ev	1.975
PM7_COSMO_Area_square_ang	387.7
PM7_COSMO_Volue_cubic_ang	465.63
PM7_Electron_Affinity_ev	-1.975
PM7_Ionization_Energy_ev	5.349
PM7_Energy_Gap_ev	7.324
PM7_Global_Hardness_ev	3.662
PM7_Global_Softness_ev	0.2730748225013654
PM7_Chemical_Potential_ev	-1.687
PM7_Electronigativity_ev	1.687
PM7_Back_Donation_Energy_ev	-0.9155
PM7_Electrophilicity_ev	0.38858123975969416
OPENEYE_Name	(4~{S},7~{S},11~{S})-7-[[(1~{S})-1-carboxylato-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)[O-])[NH2+]C2C(=O)N3C(CCCN3CCC2)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]([NH2+][C@H]1CCCN2N(C1=O)[C@@H](CCC2)C(=O)O)CCc1ccccc1
InChI	1/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/p-1/fC20H26N3O5/h21H/q-1
InChI_3D	1S/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/p+1/t15-,16-,17-/m0/s1
AuxInfo	1/1/N:1,2,3,10,11,4,5,12,13,18,19,14,15,6,16,20,17,7,9,8,23,22,21,24,26,28,25,27/E:(2,3)(6,7)(25,26)(27,28)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;s10;s11;s7s12;s8s13;s6;s18;s9s19;s7s17;s14s15s21;s16s20;d7;d8;d9;s8;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s23;s23;/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;.441,-5.6643,0;.4399,-4.6643,0;.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;-1.0602,-4.5319,0;5.1879,-2.182,0;-1.062,-2.7999,0;.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;.941,-5.6638,0;-.059,-5.6648,0;.9399,-4.6638,0;-.0601,-4.6648,0;.9389,-3.6638,0;-.0622,-2.6648,0;.9378,-2.6638,0;
Duplicates	DB15565_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15565_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15565_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15565_p7.sdf