CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01820 (2050)

Formula C₂₉H₃₁N₃O₇

MW 533.58

InChIKey UESXELNYBIOROE-DKXVWDBZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.57

logP 4.4227

PSA 153.11

MR 146.364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.12211

PM7_Total_Energy_ev -6606.91784

PM7_Electronic_Energy_ev -65210.82041

PM7_Dipole_Debye 5.01147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 500.87

PM7_COSMO_Volue_cubic_ang 643.19

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 7.557

PM7_Global_Hardness_ev 3.7785

PM7_Global_Softness_ev 0.2646552864893476

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -0.944625

PM7_Electrophilicity_ev 3.173945514092894

OPENEYE_Name 2-[[4-[(2~{S})-2-acetamido-3-oxo-3-(pentylamino)propyl]-1-naphthyl]-oxalo-amino]benzoic acid

SMILES c1ccc2c(c1)c(ccc2N(c3ccccc3C(=O)O)C(=O)C(=O)O)CC(C(=O)NCCCCC)NC(=O)C

Canonical_SMILES CCCCCNC(=O)[C@H](Cc1ccc(c2c1cccc2)N(c1ccccc1C(=O)O)C(=O)C(=O)O)NC(=O)C

InChI 1/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/f/h30-31,36,38H

InChI_3D 1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m0/s1

AuxInfo 1/1/N:23,22,25,26,1,2,3,4,27,5,6,7,9,8,10,28,24,20,14,11,12,13,29,16,15,21,18,17,19,30,31,32,36,37,34,33,38,35,39/E:(36,37)(38,39)/F:23,22,25,26,1,2,3,4,27,5,6,7,9,8,10,28,24,20,14,11,12,13,29,16,15,21,18,17,19,30,31,32,36,37,34,38,33,39,35/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;s8;d5;d6s11;d7;d8s11;d10s12;d9s13;s13;;s18;;;s20;;s14;s23;s25;s26;s27;s21s24;s21s28;s20s29;s15s16s18;d17;d18;d19;d20;d21;s17;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s38;s39;/rC:;0,1.0057,0;5.8481,5.1513,0;5.8537,4.1513,0;.8679,-.4978,0;.8679,1.5135,0;4.9822,5.6515,0;3.4748,.0022,0;4.9845,3.6463,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;4.113,5.1466,0;2.6038,-.4989,0;2.6012,1.5124,0;4.1097,4.1414,0;2.5977,6.022,0;1.7292,3.7601,0;1.7265,4.7601,0;1.7374,-3.9988,0;3.6036,-2.499,0;.8714,-3.4987,0;9.1035,-3.3657,0;2.6037,-1.4989,0;8.1035,-3.3656,0;7.1035,-3.3655,0;6.1035,-3.3653,0;5.1035,-3.3652,0;2.6036,-2.4989,0;4.1035,-3.3651,0;2.6034,-3.4989,0;2.5965,3.2624,0;1.7315,5.5222,0;.8645,3.2578,0;2.5912,5.2624,0;1.7372,-4.9988,0;4.1037,-1.6331,0;2.5979,7.022,0;.8591,5.2578,0;-.4327,-.2506,0;-.4337,1.2544,0;6.2804,5.4024,0;6.2877,3.9031,0;.8677,-.9978,0;.8679,2.0135,0;4.9815,6.1515,0;3.9078,-.2478,0;4.9873,3.1464,0;3.9064,1.258,0;.6213,-3.9317,0;1.1214,-3.0657,0;.4384,-3.2486,0;9.1034,-3.8657,0;9.1035,-2.8657,0;9.6035,-3.3658,0;2.1037,-1.4988,0;3.1037,-1.499,0;8.1034,-3.8656,0;8.1035,-2.8656,0;7.1035,-2.8655,0;7.1034,-3.8655,0;6.1035,-2.8653,0;6.1034,-3.8653,0;5.1035,-2.8652,0;5.1034,-3.8652,0;2.1036,-2.4988,0;3.8534,-3.7981,0;3.0364,-3.749,0;2.165,7.2721,0;.8578,5.7578,0;

Duplicates DB01820

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01820.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01820.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01820.sdf

Formula	C₂₉H₃₁N₃O₇
MW	533.58
InChIKey	UESXELNYBIOROE-DKXVWDBZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.57
logP	4.4227
PSA	153.11
MR	146.364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.12211
PM7_Total_Energy_ev	-6606.91784
PM7_Electronic_Energy_ev	-65210.82041
PM7_Dipole_Debye	5.01147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	500.87
PM7_COSMO_Volue_cubic_ang	643.19
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	7.557
PM7_Global_Hardness_ev	3.7785
PM7_Global_Softness_ev	0.2646552864893476
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-0.944625
PM7_Electrophilicity_ev	3.173945514092894
OPENEYE_Name	2-[[4-[(2~{S})-2-acetamido-3-oxo-3-(pentylamino)propyl]-1-naphthyl]-oxalo-amino]benzoic acid
SMILES	c1ccc2c(c1)c(ccc2N(c3ccccc3C(=O)O)C(=O)C(=O)O)CC(C(=O)NCCCCC)NC(=O)C
Canonical_SMILES	CCCCCNC(=O)[C@H](Cc1ccc(c2c1cccc2)N(c1ccccc1C(=O)O)C(=O)C(=O)O)NC(=O)C
InChI	1/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/f/h30-31,36,38H
InChI_3D	1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m0/s1
AuxInfo	1/1/N:23,22,25,26,1,2,3,4,27,5,6,7,9,8,10,28,24,20,14,11,12,13,29,16,15,21,18,17,19,30,31,32,36,37,34,33,38,35,39/E:(36,37)(38,39)/F:23,22,25,26,1,2,3,4,27,5,6,7,9,8,10,28,24,20,14,11,12,13,29,16,15,21,18,17,19,30,31,32,36,37,34,38,33,39,35/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;s8;d5;d6s11;d7;d8s11;d10s12;d9s13;s13;;s18;;;s20;;s14;s23;s25;s26;s27;s21s24;s21s28;s20s29;s15s16s18;d17;d18;d19;d20;d21;s17;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s38;s39;/rC:;0,1.0057,0;5.8481,5.1513,0;5.8537,4.1513,0;.8679,-.4978,0;.8679,1.5135,0;4.9822,5.6515,0;3.4748,.0022,0;4.9845,3.6463,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;4.113,5.1466,0;2.6038,-.4989,0;2.6012,1.5124,0;4.1097,4.1414,0;2.5977,6.022,0;1.7292,3.7601,0;1.7265,4.7601,0;1.7374,-3.9988,0;3.6036,-2.499,0;.8714,-3.4987,0;9.1035,-3.3657,0;2.6037,-1.4989,0;8.1035,-3.3656,0;7.1035,-3.3655,0;6.1035,-3.3653,0;5.1035,-3.3652,0;2.6036,-2.4989,0;4.1035,-3.3651,0;2.6034,-3.4989,0;2.5965,3.2624,0;1.7315,5.5222,0;.8645,3.2578,0;2.5912,5.2624,0;1.7372,-4.9988,0;4.1037,-1.6331,0;2.5979,7.022,0;.8591,5.2578,0;-.4327,-.2506,0;-.4337,1.2544,0;6.2804,5.4024,0;6.2877,3.9031,0;.8677,-.9978,0;.8679,2.0135,0;4.9815,6.1515,0;3.9078,-.2478,0;4.9873,3.1464,0;3.9064,1.258,0;.6213,-3.9317,0;1.1214,-3.0657,0;.4384,-3.2486,0;9.1034,-3.8657,0;9.1035,-2.8657,0;9.6035,-3.3658,0;2.1037,-1.4988,0;3.1037,-1.499,0;8.1034,-3.8656,0;8.1035,-2.8656,0;7.1035,-2.8655,0;7.1034,-3.8655,0;6.1035,-2.8653,0;6.1034,-3.8653,0;5.1035,-2.8652,0;5.1034,-3.8652,0;2.1036,-2.4988,0;3.8534,-3.7981,0;3.0364,-3.749,0;2.165,7.2721,0;.8578,5.7578,0;
Duplicates	DB01820
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01820.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01820.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01820.sdf