CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00542_p7 (580)

Formula C₂₄H₂₈N₂O₅

MW 424.5

InChIKey XPCFTKFZXHTYIP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 1.6119

PSA 100.52

MR 121.502

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.66156

PM7_Total_Energy_ev -5173.62916

PM7_Electronic_Energy_ev -47146.46261

PM7_Dipole_Debye 13.67476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.938

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 429.21

PM7_COSMO_Volue_cubic_ang 520.3

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 7.938

PM7_Energy_Gap_ev 7.263

PM7_Global_Hardness_ev 3.6315

PM7_Global_Softness_ev 0.2753683051080821

PM7_Chemical_Potential_ev -4.3065

PM7_Electronigativity_ev 4.3065

PM7_Back_Donation_Energy_ev -0.907875

PM7_Electrophilicity_ev 2.553482342007435

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

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

Canonical_SMILES CCOC(=O)[C@@H]([NH2+][C@H]1CCc2c(N(C1=O)CC(=O)O)cccc2)CCc1ccccc1

InChI 1/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/f/h25H

InChI_3D 1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/p+1/t19-,20-/m0/s1

AuxInfo 1/1/N:19,23,1,3,4,2,5,7,8,6,9,20,16,22,17,21,11,10,18,24,12,14,13,15,26,25,28,30,27,29,31/E:(4,5)(8,9)(27,28)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s10;s16;s13s17;;s11;s14;s20;s19;s15s22;s12s13s21;s18s24;d13;d14;d15;s14;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;/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;;-5.0085,.4907,0;-3.7189,-2.955,0;1.6481,-2.1108,0;-2.936,-2.3329,0;-4.3864,-.2923,0;-2.1531,-1.7108,0;1.4241,-1.1362,0;-1.3701,-1.0887,0;-.1876,-1.696,0;1.1402,-3.7667,0;-2.4082,.0023,0;2.8282,-3.3786,0;-3.7643,-1.0752,0;-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;-5.3999,.1796,0;-4.617,.8017,0;-5.3195,.8821,0;-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;-3.9949,.0188,0;-4.7778,-.6033,0;-1.842,-2.1023,0;-1.6812,-.6972,0;-1.0591,-1.4802,0;

Duplicates DB00542_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00542_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00542_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00542_p7.sdf

Formula	C₂₄H₂₈N₂O₅
MW	424.5
InChIKey	XPCFTKFZXHTYIP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	1.6119
PSA	100.52
MR	121.502
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.66156
PM7_Total_Energy_ev	-5173.62916
PM7_Electronic_Energy_ev	-47146.46261
PM7_Dipole_Debye	13.67476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.938
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	429.21
PM7_COSMO_Volue_cubic_ang	520.3
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	7.938
PM7_Energy_Gap_ev	7.263
PM7_Global_Hardness_ev	3.6315
PM7_Global_Softness_ev	0.2753683051080821
PM7_Chemical_Potential_ev	-4.3065
PM7_Electronigativity_ev	4.3065
PM7_Back_Donation_Energy_ev	-0.907875
PM7_Electrophilicity_ev	2.553482342007435
OPENEYE_Name	2-[(3~{S})-3-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]-2-oxo-4,5-dihydro-3~{H}-1-benzazepin-1-yl]acetate
SMILES	c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C2C(=O)N(c3ccccc3CC2)CC(=O)[O-]
Canonical_SMILES	CCOC(=O)[C@@H]([NH2+][C@H]1CCc2c(N(C1=O)CC(=O)O)cccc2)CCc1ccccc1
InChI	1/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/f/h25H
InChI_3D	1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/p+1/t19-,20-/m0/s1
AuxInfo	1/1/N:19,23,1,3,4,2,5,7,8,6,9,20,16,22,17,21,11,10,18,24,12,14,13,15,26,25,28,30,27,29,31/E:(4,5)(8,9)(27,28)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s10;s16;s13s17;;s11;s14;s20;s19;s15s22;s12s13s21;s18s24;d13;d14;d15;s14;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;/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;;-5.0085,.4907,0;-3.7189,-2.955,0;1.6481,-2.1108,0;-2.936,-2.3329,0;-4.3864,-.2923,0;-2.1531,-1.7108,0;1.4241,-1.1362,0;-1.3701,-1.0887,0;-.1876,-1.696,0;1.1402,-3.7667,0;-2.4082,.0023,0;2.8282,-3.3786,0;-3.7643,-1.0752,0;-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;-5.3999,.1796,0;-4.617,.8017,0;-5.3195,.8821,0;-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;-3.9949,.0188,0;-4.7778,-.6033,0;-1.842,-2.1023,0;-1.6812,-.6972,0;-1.0591,-1.4802,0;
Duplicates	DB00542_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00542_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00542_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00542_p7.sdf