CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09272_p7 (8921)

Formula C₃₂H₃₆N₅O₅

MW 570.67

InChIKey QFNHIDANIVGXPE-PHFSIGRXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.87

logP 4.3567

PSA 169.15

MR 161.501

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.03396

PM7_Total_Energy_ev -6815.98723

PM7_Electronic_Energy_ev -74502.08564

PM7_Dipole_Debye 16.00734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.1

PM7_LUMO_Energy_ev -4.306

PM7_COSMO_Area_square_ang 518

PM7_COSMO_Volue_cubic_ang 692.03

PM7_Electron_Affinity_ev 4.306

PM7_Ionization_Energy_ev 11.1

PM7_Energy_Gap_ev 6.794

PM7_Global_Hardness_ev 3.397

PM7_Global_Softness_ev 0.2943773918163085

PM7_Chemical_Potential_ev -7.703

PM7_Electronigativity_ev 7.703

PM7_Back_Donation_Energy_ev -0.84925

PM7_Electrophilicity_ev 8.733619222843686

OPENEYE_Name 5-[[[(2~{S})-2-azaniumyl-3-(4-carbamoyl-2,6-dimethyl-phenyl)propanoyl]-[(1~{S})-1-(4-phenyl-1~{H}-imidazol-3-ium-2-yl)ethyl]amino]methyl]-2-methoxy-benzoate

SMILES c1ccc(cc1)c2c[nH]c([nH+]2)C(C)N(C(=O)C(Cc3c(cc(cc3C)C(=O)N)C)[NH3+])Cc4ccc(c(c4)C(=O)[O-])OC

Canonical_SMILES COc1ccc(cc1C(=O)O)CN(C(=O)[C@H](Cc1c(C)cc(cc1C)C(=O)N)[NH3+])[C@H](c1[nH]cc([nH]1)c1ccccc1)C

InChI 1/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/p+1/fC32H36N5O5/h33,35-36H,34H2/q+1

InChI_3D 1S/C32H36N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26,35-36H,15,17,33H2,1-4H3,(H2,34,38)(H,40,41)/p+1/t20-,26-/m0/s1

AuxInfo 1/1/N:25,26,27,28,1,2,3,4,5,6,7,8,9,10,29,11,30,16,17,31,15,12,13,18,14,32,20,19,22,21,24,23,36,35,34,33,37,38,40,39,41,42/E:(1,2)(6,7)(8,9)(12,13)(18,19)(40,41)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d4s5;d8s9;s10;s6d10;s8;d9;d16s17;s7d14;d11s12;;s13;s14;;s16;s17;;;s18;s15;s21s27;s24s29;s20d21;s11s21;s22;s32;s24s30s31;d22;d23;d24;s23;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s35;s36;s36;s33;s36;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;5.2021,-.5193,0;5.9482,-1.1929,0;.2078,5.1564,0;1.3704,6.4442,0;6.3647,.7685,0;;-1.2577,1.2606,0;.4198,6.1336,0;7.1109,.0949,0;5.4141,.458,0;.9539,4.4828,0;2.1166,5.7706,0;1.9121,4.7864,0;6.9064,-.8892,0;-.3065,.9519,0;1.3131,.9519,0;-.3224,6.8038,0;8.0614,.4055,0;4.1388,2.7761,0;.7418,3.5055,0;3.0671,6.0811,0;3.2859,.539,0;7.4394,-2.5372,0;2.6543,4.1163,0;4.6719,1.1281,0;2.9782,1.4905,0;3.3966,3.4462,0;.5007,1.5426,0;1.0014,0,0;-1.2739,6.496,0;4.0667,4.1885,0;3.9296,1.7982,0;-.1132,7.7816,0;8.2677,1.384,0;5.0903,3.0839,0;8.8056,-.2624,0;7.6486,-1.5593,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;4.7261,-.6725,0;5.8422,-1.6815,0;-.2682,5.0032,0;1.4743,6.9333,0;6.4686,1.2576,0;-.2944,-.4041,0;.2532,3.6116,0;1.2304,3.3995,0;.6358,3.0169,0;3.2224,5.6059,0;2.9118,6.5564,0;3.5424,6.2364,0;3.7617,.6929,0;2.8102,.3851,0;3.4398,.0633,0;6.9505,-2.4326,0;7.9284,-2.6418,0;7.3348,-3.0261,0;2.3193,3.7452,0;2.9894,4.4875,0;4.3368,.757,0;5.0069,1.4992,0;2.8243,1.9662,0;3.0615,3.0751,0;1.2948,-.4048,0;-1.3785,6.0071,0;-1.645,6.8311,0;4.4378,3.8534,0;3.6956,4.5235,0;.4999,2.0426,0;4.4018,4.5596,0;

Duplicates DB09272_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09272_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09272_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09272_p7.sdf

Formula	C₃₂H₃₆N₅O₅
MW	570.67
InChIKey	QFNHIDANIVGXPE-PHFSIGRXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.87
logP	4.3567
PSA	169.15
MR	161.501
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.03396
PM7_Total_Energy_ev	-6815.98723
PM7_Electronic_Energy_ev	-74502.08564
PM7_Dipole_Debye	16.00734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.1
PM7_LUMO_Energy_ev	-4.306
PM7_COSMO_Area_square_ang	518
PM7_COSMO_Volue_cubic_ang	692.03
PM7_Electron_Affinity_ev	4.306
PM7_Ionization_Energy_ev	11.1
PM7_Energy_Gap_ev	6.794
PM7_Global_Hardness_ev	3.397
PM7_Global_Softness_ev	0.2943773918163085
PM7_Chemical_Potential_ev	-7.703
PM7_Electronigativity_ev	7.703
PM7_Back_Donation_Energy_ev	-0.84925
PM7_Electrophilicity_ev	8.733619222843686
OPENEYE_Name	5-[[[(2~{S})-2-azaniumyl-3-(4-carbamoyl-2,6-dimethyl-phenyl)propanoyl]-[(1~{S})-1-(4-phenyl-1~{H}-imidazol-3-ium-2-yl)ethyl]amino]methyl]-2-methoxy-benzoate
SMILES	c1ccc(cc1)c2c[nH]c([nH+]2)C(C)N(C(=O)C(Cc3c(cc(cc3C)C(=O)N)C)[NH3+])Cc4ccc(c(c4)C(=O)[O-])OC
Canonical_SMILES	COc1ccc(cc1C(=O)O)CN(C(=O)[C@H](Cc1c(C)cc(cc1C)C(=O)N)[NH3+])[C@H](c1[nH]cc([nH]1)c1ccccc1)C
InChI	1/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/p+1/fC32H36N5O5/h33,35-36H,34H2/q+1
InChI_3D	1S/C32H36N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26,35-36H,15,17,33H2,1-4H3,(H2,34,38)(H,40,41)/p+1/t20-,26-/m0/s1
AuxInfo	1/1/N:25,26,27,28,1,2,3,4,5,6,7,8,9,10,29,11,30,16,17,31,15,12,13,18,14,32,20,19,22,21,24,23,36,35,34,33,37,38,40,39,41,42/E:(1,2)(6,7)(8,9)(12,13)(18,19)(40,41)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d4s5;d8s9;s10;s6d10;s8;d9;d16s17;s7d14;d11s12;;s13;s14;;s16;s17;;;s18;s15;s21s27;s24s29;s20d21;s11s21;s22;s32;s24s30s31;d22;d23;d24;s23;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s35;s36;s36;s33;s36;/rC:-3.1699,1.8811,0;-2.429,2.5527,0;-2.9645,.9024,0;-1.4728,2.2424,0;-2.0083,.5921,0;5.2021,-.5193,0;5.9482,-1.1929,0;.2078,5.1564,0;1.3704,6.4442,0;6.3647,.7685,0;;-1.2577,1.2606,0;.4198,6.1336,0;7.1109,.0949,0;5.4141,.458,0;.9539,4.4828,0;2.1166,5.7706,0;1.9121,4.7864,0;6.9064,-.8892,0;-.3065,.9519,0;1.3131,.9519,0;-.3224,6.8038,0;8.0614,.4055,0;4.1388,2.7761,0;.7418,3.5055,0;3.0671,6.0811,0;3.2859,.539,0;7.4394,-2.5372,0;2.6543,4.1163,0;4.6719,1.1281,0;2.9782,1.4905,0;3.3966,3.4462,0;.5007,1.5426,0;1.0014,0,0;-1.2739,6.496,0;4.0667,4.1885,0;3.9296,1.7982,0;-.1132,7.7816,0;8.2677,1.384,0;5.0903,3.0839,0;8.8056,-.2624,0;7.6486,-1.5593,0;-3.6455,2.0354,0;-2.5338,3.0415,0;-3.3364,.5682,0;-1.1024,2.5782,0;-1.9056,.1028,0;4.7261,-.6725,0;5.8422,-1.6815,0;-.2682,5.0032,0;1.4743,6.9333,0;6.4686,1.2576,0;-.2944,-.4041,0;.2532,3.6116,0;1.2304,3.3995,0;.6358,3.0169,0;3.2224,5.6059,0;2.9118,6.5564,0;3.5424,6.2364,0;3.7617,.6929,0;2.8102,.3851,0;3.4398,.0633,0;6.9505,-2.4326,0;7.9284,-2.6418,0;7.3348,-3.0261,0;2.3193,3.7452,0;2.9894,4.4875,0;4.3368,.757,0;5.0069,1.4992,0;2.8243,1.9662,0;3.0615,3.0751,0;1.2948,-.4048,0;-1.3785,6.0071,0;-1.645,6.8311,0;4.4378,3.8534,0;3.6956,4.5235,0;.4999,2.0426,0;4.4018,4.5596,0;
Duplicates	DB09272_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09272_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09272_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09272_p7.sdf