CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14125_p7 (11825)

Formula C₂₂H₂₃N₂O₅

MW 395.43

InChIKey MADRIHWFJGRSBP-DRTMRNJRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.03

logP 1.1334

PSA 111.52

MR 112.375

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.72311

PM7_Total_Energy_ev -4863.68514

PM7_Electronic_Energy_ev -40928.19211

PM7_Dipole_Debye 3.03283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.919

PM7_LUMO_Energy_ev 2.042

PM7_COSMO_Area_square_ang 393.62

PM7_COSMO_Volue_cubic_ang 469.79

PM7_Electron_Affinity_ev -2.042

PM7_Ionization_Energy_ev 5.919

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -1.9385

PM7_Electronigativity_ev 1.9385

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 0.47202389775153875

OPENEYE_Name (2~{S})-2-[[(3~{S})-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3~{H}-1-benzazepin-3-yl]ammonio]-4-phenyl-butanoate

SMILES c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C2C(=O)N(c3ccccc3CC2)CC(=O)[O-]

Canonical_SMILES OC(=O)CN1c2ccccc2CC[C@@H](C1=O)[NH2+][C@H](C(=O)O)CCc1ccccc1

InChI 1/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/p-1/fC22H23N2O5/h23H/q-1

InChI_3D 1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/p+1/t17-,18-/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,19,16,21,17,20,11,10,18,22,12,14,13,15,24,23,26,28,25,27,29/E:(2,3)(6,7)(25,26)(28,29)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s10;s16;s13s17;s11;s14;s19;s15s21;s12s13s20;s18s22;d13;d14;d15;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;/rC:-6.0758,-4.8278,0;3.9596,.4979,0;-5.1466,-5.1975,0;-6.226,-3.8391,0;3.9567,-.5076,0;3.0895,1.006,0;-4.3596,-4.5722,0;-5.439,-3.2138,0;3.0837,-1.0052,0;2.222,.5029,0;-4.5018,-3.5771,0;2.2192,-.5026,0;.436,-.9143,0;1.8722,-3.0854,0;-2.7752,-.9279,0;1.429,1.1418,0;.4384,.9159,0;;-3.7189,-2.955,0;1.6481,-2.1108,0;-2.936,-2.3329,0;-2.1531,-1.7108,0;1.4241,-1.1362,0;-1.3701,-1.0887,0;-.1876,-1.696,0;1.1402,-3.7667,0;-3.7643,-1.0752,0;2.8282,-3.3786,0;-2.4082,.0023,0;-6.4673,-5.1389,0;4.3936,.7462,0;-5.0737,-5.6922,0;-6.6914,-3.6563,0;4.3887,-.7594,0;3.0903,1.506,0;-3.8951,-4.757,0;-5.5141,-2.7195,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-.391,.3116,0;-3.4079,-3.3465,0;-4.03,-2.5636,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-2.6249,-2.7244,0;-3.247,-1.9415,0;-1.842,-2.1023,0;-1.6812,-.6972,0;-1.0591,-1.4802,0;

Duplicates DB14125_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14125_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14125_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14125_p7.sdf

Formula	C₂₂H₂₃N₂O₅
MW	395.43
InChIKey	MADRIHWFJGRSBP-DRTMRNJRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.03
logP	1.1334
PSA	111.52
MR	112.375
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.72311
PM7_Total_Energy_ev	-4863.68514
PM7_Electronic_Energy_ev	-40928.19211
PM7_Dipole_Debye	3.03283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.919
PM7_LUMO_Energy_ev	2.042
PM7_COSMO_Area_square_ang	393.62
PM7_COSMO_Volue_cubic_ang	469.79
PM7_Electron_Affinity_ev	-2.042
PM7_Ionization_Energy_ev	5.919
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-1.9385
PM7_Electronigativity_ev	1.9385
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	0.47202389775153875
OPENEYE_Name	(2~{S})-2-[[(3~{S})-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3~{H}-1-benzazepin-3-yl]ammonio]-4-phenyl-butanoate
SMILES	c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C2C(=O)N(c3ccccc3CC2)CC(=O)[O-]
Canonical_SMILES	OC(=O)CN1c2ccccc2CC[C@@H](C1=O)[NH2+][C@H](C(=O)O)CCc1ccccc1
InChI	1/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/p-1/fC22H23N2O5/h23H/q-1
InChI_3D	1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/p+1/t17-,18-/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,19,16,21,17,20,11,10,18,22,12,14,13,15,24,23,26,28,25,27,29/E:(2,3)(6,7)(25,26)(28,29)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s10;s16;s13s17;s11;s14;s19;s15s21;s12s13s20;s18s22;d13;d14;d15;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;/rC:-6.0758,-4.8278,0;3.9596,.4979,0;-5.1466,-5.1975,0;-6.226,-3.8391,0;3.9567,-.5076,0;3.0895,1.006,0;-4.3596,-4.5722,0;-5.439,-3.2138,0;3.0837,-1.0052,0;2.222,.5029,0;-4.5018,-3.5771,0;2.2192,-.5026,0;.436,-.9143,0;1.8722,-3.0854,0;-2.7752,-.9279,0;1.429,1.1418,0;.4384,.9159,0;;-3.7189,-2.955,0;1.6481,-2.1108,0;-2.936,-2.3329,0;-2.1531,-1.7108,0;1.4241,-1.1362,0;-1.3701,-1.0887,0;-.1876,-1.696,0;1.1402,-3.7667,0;-3.7643,-1.0752,0;2.8282,-3.3786,0;-2.4082,.0023,0;-6.4673,-5.1389,0;4.3936,.7462,0;-5.0737,-5.6922,0;-6.6914,-3.6563,0;4.3887,-.7594,0;3.0903,1.506,0;-3.8951,-4.757,0;-5.5141,-2.7195,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-.391,.3116,0;-3.4079,-3.3465,0;-4.03,-2.5636,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-2.6249,-2.7244,0;-3.247,-1.9415,0;-1.842,-2.1023,0;-1.6812,-.6972,0;-1.0591,-1.4802,0;
Duplicates	DB14125_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14125_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14125_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14125_p7.sdf