CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00542_p0 (579)

Formula C₂₄H₂₈N₂O₅

MW 424.5

InChIKey XPCFTKFZXHTYIP-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 3.029

PSA 95.94

MR 120.245

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.88839

PM7_Total_Energy_ev -5175.26673

PM7_Electronic_Energy_ev -46879.43012

PM7_Dipole_Debye 5.04537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 414.01

PM7_COSMO_Volue_cubic_ang 529.89

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 8.835

PM7_Global_Hardness_ev 4.4175

PM7_Global_Softness_ev 0.22637238256932654

PM7_Chemical_Potential_ev -4.7755

PM7_Electronigativity_ev 4.7755

PM7_Back_Donation_Energy_ev -1.104375

PM7_Electrophilicity_ev 2.5812563950198077

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

SMILES c1ccc(cc1)CCC(C(=O)OCC)NC2C(=O)N(c3ccccc3CC2)CC(=O)O

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

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)/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:19,23,1,3,4,2,5,7,8,6,9,20,16,22,17,21,11,10,18,24,12,14,13,15,26,25,30,28,27,29,31/E:(4,5)(8,9)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-5.664,1.6802,0;3.9596,.4979,0;-5.5195,.6907,0;-4.8828,2.3046,0;3.9567,-.5076,0;3.0895,1.006,0;-4.5845,.3218,0;-3.9478,1.9358,0;3.0837,-1.0052,0;2.222,.5029,0;-3.7938,.9425,0;2.2192,-.5026,0;.436,-.9143,0;1.8722,-3.0854,0;-2.6673,-1.6519,0;1.429,1.1418,0;.4384,.9159,0;;-4.3904,-3.6597,0;-2.8636,.5755,0;1.6481,-2.1108,0;-1.9334,.2085,0;-4.0234,-2.7295,0;-2.3004,-.7217,0;1.4241,-1.1362,0;-1.3701,-1.0887,0;-.1876,-1.696,0;1.1402,-3.7667,0;-2.0452,-2.4349,0;2.8282,-3.3786,0;-3.6564,-1.7992,0;-6.1291,1.8637,0;4.3936,.7462,0;-5.9114,.3802,0;-4.9572,2.7991,0;4.3887,-.7594,0;3.0903,1.506,0;-4.5123,-.1729,0;-3.5572,2.248,0;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;-3.9253,-3.8432,0;-4.8555,-3.4762,0;-4.5739,-4.1248,0;-3.0471,.1104,0;-2.6801,1.0406,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-1.7499,.6736,0;-1.4683,.025,0;-4.4885,-2.546,0;-3.5583,-2.913,0;-2.7655,-.5382,0;-1.2965,-1.5832,0;2.9402,-3.8659,0;

Duplicates DB00542_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00542_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00542_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00542_p0.sdf

Formula	C₂₄H₂₈N₂O₅
MW	424.5
InChIKey	XPCFTKFZXHTYIP-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	3.029
PSA	95.94
MR	120.245
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.88839
PM7_Total_Energy_ev	-5175.26673
PM7_Electronic_Energy_ev	-46879.43012
PM7_Dipole_Debye	5.04537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	414.01
PM7_COSMO_Volue_cubic_ang	529.89
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	8.835
PM7_Global_Hardness_ev	4.4175
PM7_Global_Softness_ev	0.22637238256932654
PM7_Chemical_Potential_ev	-4.7755
PM7_Electronigativity_ev	4.7755
PM7_Back_Donation_Energy_ev	-1.104375
PM7_Electrophilicity_ev	2.5812563950198077
OPENEYE_Name	2-[(3~{S})-3-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]amino]-2-oxo-4,5-dihydro-3~{H}-1-benzazepin-1-yl]acetic acid
SMILES	c1ccc(cc1)CCC(C(=O)OCC)NC2C(=O)N(c3ccccc3CC2)CC(=O)O
Canonical_SMILES	CCOC(=O)[C@@H](N[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/h27H
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)/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:19,23,1,3,4,2,5,7,8,6,9,20,16,22,17,21,11,10,18,24,12,14,13,15,26,25,30,28,27,29,31/E:(4,5)(8,9)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-5.664,1.6802,0;3.9596,.4979,0;-5.5195,.6907,0;-4.8828,2.3046,0;3.9567,-.5076,0;3.0895,1.006,0;-4.5845,.3218,0;-3.9478,1.9358,0;3.0837,-1.0052,0;2.222,.5029,0;-3.7938,.9425,0;2.2192,-.5026,0;.436,-.9143,0;1.8722,-3.0854,0;-2.6673,-1.6519,0;1.429,1.1418,0;.4384,.9159,0;;-4.3904,-3.6597,0;-2.8636,.5755,0;1.6481,-2.1108,0;-1.9334,.2085,0;-4.0234,-2.7295,0;-2.3004,-.7217,0;1.4241,-1.1362,0;-1.3701,-1.0887,0;-.1876,-1.696,0;1.1402,-3.7667,0;-2.0452,-2.4349,0;2.8282,-3.3786,0;-3.6564,-1.7992,0;-6.1291,1.8637,0;4.3936,.7462,0;-5.9114,.3802,0;-4.9572,2.7991,0;4.3887,-.7594,0;3.0903,1.506,0;-4.5123,-.1729,0;-3.5572,2.248,0;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;-3.9253,-3.8432,0;-4.8555,-3.4762,0;-4.5739,-4.1248,0;-3.0471,.1104,0;-2.6801,1.0406,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-1.7499,.6736,0;-1.4683,.025,0;-4.4885,-2.546,0;-3.5583,-2.913,0;-2.7655,-.5382,0;-1.2965,-1.5832,0;2.9402,-3.8659,0;
Duplicates	DB00542_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00542_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00542_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00542_p0.sdf