CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04525 (4832)

Formula C₃₀H₃₇N₃O₁₀

MW 599.64

InChIKey PUAJYWYRZTYQKS-AVGIKBLMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 25

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.43

logP 2.9469

PSA 208.43

MR 154

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.82167

PM7_Total_Energy_ev -7698.21418

PM7_Electronic_Energy_ev -81398.11371

PM7_Dipole_Debye 6.29084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.607

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 539.61

PM7_COSMO_Volue_cubic_ang 719.44

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 9.607

PM7_Energy_Gap_ev 8.998

PM7_Global_Hardness_ev 4.499

PM7_Global_Softness_ev 0.2222716159146477

PM7_Chemical_Potential_ev -5.108

PM7_Electronigativity_ev 5.108

PM7_Back_Donation_Energy_ev -1.12475

PM7_Electrophilicity_ev 2.8997181595910204

OPENEYE_Name 2-(carboxymethoxy)-5-[(2~{S})-2-[[(2~{S})-2-(3-carboxypropanoylamino)-3-phenyl-propanoyl]amino]-3-oxo-3-(pentylamino)propyl]benzoic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NCCCCC)Cc2ccc(c(c2)C(=O)O)OCC(=O)O)NC(=O)CCC(=O)O

Canonical_SMILES CCCCCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O)Cc1ccc(c(c1)C(=O)O)OCC(=O)O

InChI 1/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/f/h31-33,35,37,41H

InChI_3D 1S/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m0/s1

AuxInfo 1/1/N:19,25,26,1,2,3,27,4,5,6,7,22,23,28,8,20,21,24,10,11,9,29,30,12,14,17,18,15,16,13,31,32,33,35,38,41,39,42,36,37,34,40,43/E:(5,6)(8,9)(35,36)(37,38)(41,42)/F:19,25,26,1,2,3,27,4,5,6,7,22,23,28,8,20,21,24,10,11,9,29,30,12,14,17,18,15,16,13,31,32,33,35,41,38,42,39,36,37,40,34,43/E:(5,6)(8,9)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;;;;;;;s10;s11;s14;s17s22;s18;s19;s25;s26;s27;s15s21;s16s20;s15s28;s14s30;s16s29;d13;d14;d15;d16;d17;d18;s13;s17;s18;s12s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s40;s41;s42;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9975,1.2769,0;-7.0027,1.2769,0;-5.9975,3.0119,0;-7.0027,3.0119,0;0,2.0104,0;-5.5,2.1444,0;-7.5104,2.1444,0;-7.5001,3.8794,0;-.134,4.5104,0;-3.5,1.1444,0;-2,3.0104,0;-.134,7.5104,0;-9.5104,.4123,0;-2.634,-4.3556,0;0,3.0104,0;-4.5,2.1444,0;-.134,5.5104,0;-.134,6.5104,0;-9.0104,1.2783,0;-2.634,-3.3556,0;-2.634,-2.3556,0;-2.634,-1.3556,0;-2.634,-.3556,0;-3.5,2.1444,0;-1,3.0104,0;-2.634,.6444,0;-1,4.0104,0;-2.5,2.1444,0;-6.9976,4.7439,0;.7321,4.0104,0;-4.366,.6444,0;-2.5,3.8764,0;-1,8.0104,0;-10.5104,.4123,0;-8.5001,3.8823,0;.7321,8.0104,0;-9.0104,-.4537,0;-8.5104,2.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.7469,.8442,0;-7.2514,.8431,0;-5.7469,3.4445,0;-2.134,-4.3556,0;-3.134,-4.3556,0;-2.634,-4.8556,0;0,3.5104,0;.5,3.0104,0;-4.5,2.6444,0;-4.5,1.6444,0;.366,5.5104,0;-.634,5.5104,0;-.634,6.5104,0;.366,6.5104,0;-9.4434,1.5283,0;-8.5774,1.0283,0;-3.134,-3.3556,0;-2.134,-3.3556,0;-3.134,-2.3556,0;-2.134,-2.3556,0;-3.134,-1.3556,0;-2.134,-1.3556,0;-3.134,-.3556,0;-2.134,-.3556,0;-3.5,2.6444,0;-1,2.5104,0;-2.201,.8944,0;-1.433,4.2604,0;-2.25,1.7114,0;-8.7489,4.3161,0;.7321,8.5104,0;-9.2604,-.8867,0;

Duplicates DB04525

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04525.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04525.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04525.sdf

Formula	C₃₀H₃₇N₃O₁₀
MW	599.64
InChIKey	PUAJYWYRZTYQKS-AVGIKBLMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	25
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.43
logP	2.9469
PSA	208.43
MR	154
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.82167
PM7_Total_Energy_ev	-7698.21418
PM7_Electronic_Energy_ev	-81398.11371
PM7_Dipole_Debye	6.29084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.607
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	539.61
PM7_COSMO_Volue_cubic_ang	719.44
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	9.607
PM7_Energy_Gap_ev	8.998
PM7_Global_Hardness_ev	4.499
PM7_Global_Softness_ev	0.2222716159146477
PM7_Chemical_Potential_ev	-5.108
PM7_Electronigativity_ev	5.108
PM7_Back_Donation_Energy_ev	-1.12475
PM7_Electrophilicity_ev	2.8997181595910204
OPENEYE_Name	2-(carboxymethoxy)-5-[(2~{S})-2-[[(2~{S})-2-(3-carboxypropanoylamino)-3-phenyl-propanoyl]amino]-3-oxo-3-(pentylamino)propyl]benzoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NCCCCC)Cc2ccc(c(c2)C(=O)O)OCC(=O)O)NC(=O)CCC(=O)O
Canonical_SMILES	CCCCCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O)Cc1ccc(c(c1)C(=O)O)OCC(=O)O
InChI	1/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/f/h31-33,35,37,41H
InChI_3D	1S/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m0/s1
AuxInfo	1/1/N:19,25,26,1,2,3,27,4,5,6,7,22,23,28,8,20,21,24,10,11,9,29,30,12,14,17,18,15,16,13,31,32,33,35,38,41,39,42,36,37,34,40,43/E:(5,6)(8,9)(35,36)(37,38)(41,42)/F:19,25,26,1,2,3,27,4,5,6,7,22,23,28,8,20,21,24,10,11,9,29,30,12,14,17,18,15,16,13,31,32,33,35,41,38,42,39,36,37,40,34,43/E:(5,6)(8,9)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;;;;;;;s10;s11;s14;s17s22;s18;s19;s25;s26;s27;s15s21;s16s20;s15s28;s14s30;s16s29;d13;d14;d15;d16;d17;d18;s13;s17;s18;s12s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s40;s41;s42;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9975,1.2769,0;-7.0027,1.2769,0;-5.9975,3.0119,0;-7.0027,3.0119,0;0,2.0104,0;-5.5,2.1444,0;-7.5104,2.1444,0;-7.5001,3.8794,0;-.134,4.5104,0;-3.5,1.1444,0;-2,3.0104,0;-.134,7.5104,0;-9.5104,.4123,0;-2.634,-4.3556,0;0,3.0104,0;-4.5,2.1444,0;-.134,5.5104,0;-.134,6.5104,0;-9.0104,1.2783,0;-2.634,-3.3556,0;-2.634,-2.3556,0;-2.634,-1.3556,0;-2.634,-.3556,0;-3.5,2.1444,0;-1,3.0104,0;-2.634,.6444,0;-1,4.0104,0;-2.5,2.1444,0;-6.9976,4.7439,0;.7321,4.0104,0;-4.366,.6444,0;-2.5,3.8764,0;-1,8.0104,0;-10.5104,.4123,0;-8.5001,3.8823,0;.7321,8.0104,0;-9.0104,-.4537,0;-8.5104,2.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.7469,.8442,0;-7.2514,.8431,0;-5.7469,3.4445,0;-2.134,-4.3556,0;-3.134,-4.3556,0;-2.634,-4.8556,0;0,3.5104,0;.5,3.0104,0;-4.5,2.6444,0;-4.5,1.6444,0;.366,5.5104,0;-.634,5.5104,0;-.634,6.5104,0;.366,6.5104,0;-9.4434,1.5283,0;-8.5774,1.0283,0;-3.134,-3.3556,0;-2.134,-3.3556,0;-3.134,-2.3556,0;-2.134,-2.3556,0;-3.134,-1.3556,0;-2.134,-1.3556,0;-3.134,-.3556,0;-2.134,-.3556,0;-3.5,2.6444,0;-1,2.5104,0;-2.201,.8944,0;-1.433,4.2604,0;-2.25,1.7114,0;-8.7489,4.3161,0;.7321,8.5104,0;-9.2604,-.8867,0;
Duplicates	DB04525
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04525.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04525.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04525.sdf