CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04088 (4384)

Formula C₃₄H₃₅N₃O₁₂

MW 677.66

InChIKey JTJBRKLISQICDU-QUYMGOILNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 49

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 25

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 15

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 2.11

logP 4.2068

PSA 218.1

MR 173.98

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -415.5482

PM7_Total_Energy_ev -8750.35388

PM7_Electronic_Energy_ev -94152.2288

PM7_Dipole_Debye 6.91916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 596.45

PM7_COSMO_Volue_cubic_ang 787.25

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 3.0765736933366363

OPENEYE_Name 2-[4-[(2~{S})-2-(allyloxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-~{N}-oxalo-anilino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)N(c2ccc(cc2)CC(C(=O)NCCCCOc3cccc(c3C(=O)OC)O)NC(=O)OCC=C)C(=O)C(=O)O

Canonical_SMILES C=CCOC(=O)N[C@H](C(=O)NCCCCOc1cccc(c1C(=O)OC)O)Cc1ccc(cc1)N(c1ccccc1C(=O)O)C(=O)C(=O)O

InChI 1/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/f/h35-36,41,43H

InChI_3D 1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1

AuxInfo 1/1/N:19,27,20,1,2,30,31,3,4,7,10,11,5,6,8,9,32,29,33,28,14,15,12,34,16,17,18,13,25,23,21,24,22,26,35,36,37,44,42,40,38,45,41,46,39,43,48,47,49/E:(13,14)(15,16)(41,42)(43,44)/F:19,27,20,1,2,30,31,3,4,7,10,11,5,6,8,9,32,29,33,28,14,15,12,34,16,17,18,13,25,23,21,24,22,26,35,36,37,44,42,40,45,38,46,41,39,43,48,47,49/E:(13,14)(15,16)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d5;s6;d3;s3;d4;;s5d6;s8d9;d7s12;s10d13;d11s13;;d19;s12;s13;;s23;;;;s14;s20;;s30;s30;s31;s25s28;s25s32;s26s34;s15s16s23;d21;d22;d23;d24;d25;d26;s17;s21;s24;s18s33;s22s27;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s44;s45;s46;/rC:;-.8675,.4975,0;-4.1107,1.1354,0;.8675,.4975,0;-3.2595,4.6406,0;-2.392,6.1431,0;-.8675,1.5027,0;-2.389,4.138,0;-1.5215,5.6405,0;-4.1136,.1354,0;-4.9812,1.638,0;.8675,1.5027,0;-5.8487,.1355,0;-3.2566,5.6406,0;-1.5155,4.6354,0;0,2.0104,0;-4.9782,-.3671,0;-5.8547,1.1406,0;-4.9887,11.8368,0;-5.4887,10.9707,0;1.735,2.0001,0;-6.7133,-.3671,0;.866,4.2604,0;.866,5.2604,0;-5.8547,7.1406,0;-4.9887,8.3727,0;-8.4453,-.3722,0;-4.1226,6.1406,0;-4.9887,10.1047,0;-6.7207,4.6406,0;-6.7207,3.6406,0;-6.7207,5.6406,0;-6.7207,2.6406,0;-4.9887,6.6406,0;-6.7207,6.6406,0;-4.4887,7.5066,0;0,3.7604,0;1.7379,3.0001,0;-6.7103,-1.3671,0;1.7321,3.7604,0;0,5.7604,0;-5.8547,8.1406,0;-5.9887,8.3727,0;-4.9768,-1.3671,0;2.5995,1.4976,0;1.7321,5.7604,0;-6.7207,1.6406,0;-7.5808,.1304,0;-4.4887,9.2387,0;0,-.5,0;-1.3001,.2469,0;-3.6773,1.3848,0;1.3001,.2469,0;-3.6929,4.3912,0;-2.3927,6.6431,0;-1.3012,1.7514,0;-2.3905,3.638,0;-1.0892,5.8918,0;-3.6806,-.1146,0;-4.9798,2.138,0;-5.2387,12.2698,0;-4.4887,11.8368,0;-5.9887,10.9707,0;-8.6966,.0601,0;-8.1941,-.8045,0;-8.8776,-.6235,0;-4.3726,5.7076,0;-3.8726,6.5736,0;-5.4217,9.8547,0;-4.5556,10.3547,0;-6.2207,4.6406,0;-7.2207,4.6406,0;-7.2207,3.6406,0;-6.2207,3.6406,0;-6.2207,5.6406,0;-7.2207,5.6406,0;-7.2207,2.6406,0;-6.2207,2.6406,0;-5.2387,6.2076,0;-7.1537,6.8906,0;-3.9887,7.5066,0;-5.4094,-1.6178,0;3.0333,1.7463,0;1.7321,6.2604,0;

Duplicates DB04088

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04088.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04088.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04088.sdf

Formula	C₃₄H₃₅N₃O₁₂
MW	677.66
InChIKey	JTJBRKLISQICDU-QUYMGOILNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	49
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	25
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	15
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	2.11
logP	4.2068
PSA	218.1
MR	173.98
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-415.5482
PM7_Total_Energy_ev	-8750.35388
PM7_Electronic_Energy_ev	-94152.2288
PM7_Dipole_Debye	6.91916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	596.45
PM7_COSMO_Volue_cubic_ang	787.25
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	3.0765736933366363
OPENEYE_Name	2-[4-[(2~{S})-2-(allyloxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-~{N}-oxalo-anilino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)N(c2ccc(cc2)CC(C(=O)NCCCCOc3cccc(c3C(=O)OC)O)NC(=O)OCC=C)C(=O)C(=O)O
Canonical_SMILES	C=CCOC(=O)N[C@H](C(=O)NCCCCOc1cccc(c1C(=O)OC)O)Cc1ccc(cc1)N(c1ccccc1C(=O)O)C(=O)C(=O)O
InChI	1/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/f/h35-36,41,43H
InChI_3D	1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1
AuxInfo	1/1/N:19,27,20,1,2,30,31,3,4,7,10,11,5,6,8,9,32,29,33,28,14,15,12,34,16,17,18,13,25,23,21,24,22,26,35,36,37,44,42,40,38,45,41,46,39,43,48,47,49/E:(13,14)(15,16)(41,42)(43,44)/F:19,27,20,1,2,30,31,3,4,7,10,11,5,6,8,9,32,29,33,28,14,15,12,34,16,17,18,13,25,23,21,24,22,26,35,36,37,44,42,40,45,38,46,41,39,43,48,47,49/E:(13,14)(15,16)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d5;s6;d3;s3;d4;;s5d6;s8d9;d7s12;s10d13;d11s13;;d19;s12;s13;;s23;;;;s14;s20;;s30;s30;s31;s25s28;s25s32;s26s34;s15s16s23;d21;d22;d23;d24;d25;d26;s17;s21;s24;s18s33;s22s27;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s44;s45;s46;/rC:;-.8675,.4975,0;-4.1107,1.1354,0;.8675,.4975,0;-3.2595,4.6406,0;-2.392,6.1431,0;-.8675,1.5027,0;-2.389,4.138,0;-1.5215,5.6405,0;-4.1136,.1354,0;-4.9812,1.638,0;.8675,1.5027,0;-5.8487,.1355,0;-3.2566,5.6406,0;-1.5155,4.6354,0;0,2.0104,0;-4.9782,-.3671,0;-5.8547,1.1406,0;-4.9887,11.8368,0;-5.4887,10.9707,0;1.735,2.0001,0;-6.7133,-.3671,0;.866,4.2604,0;.866,5.2604,0;-5.8547,7.1406,0;-4.9887,8.3727,0;-8.4453,-.3722,0;-4.1226,6.1406,0;-4.9887,10.1047,0;-6.7207,4.6406,0;-6.7207,3.6406,0;-6.7207,5.6406,0;-6.7207,2.6406,0;-4.9887,6.6406,0;-6.7207,6.6406,0;-4.4887,7.5066,0;0,3.7604,0;1.7379,3.0001,0;-6.7103,-1.3671,0;1.7321,3.7604,0;0,5.7604,0;-5.8547,8.1406,0;-5.9887,8.3727,0;-4.9768,-1.3671,0;2.5995,1.4976,0;1.7321,5.7604,0;-6.7207,1.6406,0;-7.5808,.1304,0;-4.4887,9.2387,0;0,-.5,0;-1.3001,.2469,0;-3.6773,1.3848,0;1.3001,.2469,0;-3.6929,4.3912,0;-2.3927,6.6431,0;-1.3012,1.7514,0;-2.3905,3.638,0;-1.0892,5.8918,0;-3.6806,-.1146,0;-4.9798,2.138,0;-5.2387,12.2698,0;-4.4887,11.8368,0;-5.9887,10.9707,0;-8.6966,.0601,0;-8.1941,-.8045,0;-8.8776,-.6235,0;-4.3726,5.7076,0;-3.8726,6.5736,0;-5.4217,9.8547,0;-4.5556,10.3547,0;-6.2207,4.6406,0;-7.2207,4.6406,0;-7.2207,3.6406,0;-6.2207,3.6406,0;-6.2207,5.6406,0;-7.2207,5.6406,0;-7.2207,2.6406,0;-6.2207,2.6406,0;-5.2387,6.2076,0;-7.1537,6.8906,0;-3.9887,7.5066,0;-5.4094,-1.6178,0;3.0333,1.7463,0;1.7321,6.2604,0;
Duplicates	DB04088
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04088.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04088.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04088.sdf