CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08856_p0 (8492)

Formula C₂₉H₃₉N₅O₇

MW 569.66

InChIKey ZHUJMSMQIPIPTF-RWOIBXLGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.12

logP 2.4898

PSA 199.95

MR 151.316

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.99572

PM7_Total_Energy_ev -7088.97785

PM7_Electronic_Energy_ev -75223.17358

PM7_Dipole_Debye 6.21726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.557

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 511.36

PM7_COSMO_Volue_cubic_ang 720.04

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 9.557

PM7_Energy_Gap_ev 9.123

PM7_Global_Hardness_ev 4.5615

PM7_Global_Softness_ev 0.21922613175490518

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -1.140375

PM7_Electrophilicity_ev 2.7353962786364137

OPENEYE_Name (2~{R})-2-[[(2~{S})-2-[[2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)O)CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(Cc2ccc(cc2)O)N

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(C)C)Cc1ccccc1)C)N

InChI 1/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/f/h31-34,40H

InChI_3D 1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24-/m1/s1

AuxInfo 1/1/N:19,20,18,1,2,3,4,5,6,7,8,9,24,22,21,23,29,25,10,11,12,26,27,28,13,14,15,16,17,30,31,33,32,34,40,35,36,37,38,39,41/E:(1,2)(5,6)(7,8)(9,10)(11,12)(40,41)/F:19,20,18,1,2,3,4,5,6,7,8,9,24,22,21,23,29,25,10,11,12,26,27,28,13,14,15,16,17,30,31,33,32,34,40,35,36,37,38,41,39/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;s10;s11;s13;;s14s18;s15s22;s16s21;s17s24;s19s20s24;s26;s14s23;s13s27;s15s25;s16s28;d13;d14;d15;d16;d17;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s33;s34;s40;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.7335,10.74,0;-4.9985,10.74,0;-6.7335,11.7452,0;-4.9985,11.7452,0;0,2.0104,0;-5.866,10.2425,0;-5.866,12.2529,0;-1.5,4.8764,0;-4,5.7425,0;-5.866,7.2425,0;1,4.0104,0;3.5,4.8764,0;-6,5.7425,0;1.5,6.8764,0;2.5,7.8764,0;0,3.0104,0;-5.866,9.2425,0;-2.5,4.8764,0;2.5,5.8764,0;-5,5.7425,0;-5.866,8.2425,0;0,4.0104,0;2.5,4.8764,0;2.5,6.8764,0;-6.866,8.2425,0;-3.5,4.8764,0;-1,4.0104,0;-5,6.7425,0;1.5,4.8764,0;-1,5.7425,0;-3.5,6.6085,0;-6.7321,6.7425,0;1.5,3.1444,0;4,4.0104,0;-5.866,13.2529,0;4,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.1662,10.4893,0;-4.5659,10.4893,0;-7.1673,11.9939,0;-4.5648,11.9939,0;-6,6.2425,0;-6,5.2425,0;-6.5,5.7425,0;1.5,6.3764,0;1.5,7.3764,0;1,6.8764,0;2,7.8764,0;3,7.8764,0;2.5,8.3764,0;.5,3.0104,0;-.5,3.0104,0;-5.366,9.2425,0;-6.366,9.2425,0;-2.5,4.3764,0;-2.5,5.3764,0;2,5.8764,0;3,5.8764,0;-5,5.2425,0;-5.366,8.2425,0;0,4.5104,0;2.5,4.3764,0;3,6.8764,0;-7.116,7.8094,0;-7.116,8.6755,0;-3.75,4.4434,0;-1.25,3.5774,0;-4.567,6.9925,0;1.25,5.3094,0;-6.299,13.5029,0;4.5,5.7425,0;

Duplicates DB08856_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08856_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08856_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08856_p0.sdf

Formula	C₂₉H₃₉N₅O₇
MW	569.66
InChIKey	ZHUJMSMQIPIPTF-RWOIBXLGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.12
logP	2.4898
PSA	199.95
MR	151.316
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.99572
PM7_Total_Energy_ev	-7088.97785
PM7_Electronic_Energy_ev	-75223.17358
PM7_Dipole_Debye	6.21726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.557
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	511.36
PM7_COSMO_Volue_cubic_ang	720.04
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	9.557
PM7_Energy_Gap_ev	9.123
PM7_Global_Hardness_ev	4.5615
PM7_Global_Softness_ev	0.21922613175490518
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-1.140375
PM7_Electrophilicity_ev	2.7353962786364137
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-[[2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)O)CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(Cc2ccc(cc2)O)N
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(C)C)Cc1ccccc1)C)N
InChI	1/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/f/h31-34,40H
InChI_3D	1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24-/m1/s1
AuxInfo	1/1/N:19,20,18,1,2,3,4,5,6,7,8,9,24,22,21,23,29,25,10,11,12,26,27,28,13,14,15,16,17,30,31,33,32,34,40,35,36,37,38,39,41/E:(1,2)(5,6)(7,8)(9,10)(11,12)(40,41)/F:19,20,18,1,2,3,4,5,6,7,8,9,24,22,21,23,29,25,10,11,12,26,27,28,13,14,15,16,17,30,31,33,32,34,40,35,36,37,38,41,39/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;s10;s11;s13;;s14s18;s15s22;s16s21;s17s24;s19s20s24;s26;s14s23;s13s27;s15s25;s16s28;d13;d14;d15;d16;d17;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s33;s34;s40;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.7335,10.74,0;-4.9985,10.74,0;-6.7335,11.7452,0;-4.9985,11.7452,0;0,2.0104,0;-5.866,10.2425,0;-5.866,12.2529,0;-1.5,4.8764,0;-4,5.7425,0;-5.866,7.2425,0;1,4.0104,0;3.5,4.8764,0;-6,5.7425,0;1.5,6.8764,0;2.5,7.8764,0;0,3.0104,0;-5.866,9.2425,0;-2.5,4.8764,0;2.5,5.8764,0;-5,5.7425,0;-5.866,8.2425,0;0,4.0104,0;2.5,4.8764,0;2.5,6.8764,0;-6.866,8.2425,0;-3.5,4.8764,0;-1,4.0104,0;-5,6.7425,0;1.5,4.8764,0;-1,5.7425,0;-3.5,6.6085,0;-6.7321,6.7425,0;1.5,3.1444,0;4,4.0104,0;-5.866,13.2529,0;4,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.1662,10.4893,0;-4.5659,10.4893,0;-7.1673,11.9939,0;-4.5648,11.9939,0;-6,6.2425,0;-6,5.2425,0;-6.5,5.7425,0;1.5,6.3764,0;1.5,7.3764,0;1,6.8764,0;2,7.8764,0;3,7.8764,0;2.5,8.3764,0;.5,3.0104,0;-.5,3.0104,0;-5.366,9.2425,0;-6.366,9.2425,0;-2.5,4.3764,0;-2.5,5.3764,0;2,5.8764,0;3,5.8764,0;-5,5.2425,0;-5.366,8.2425,0;0,4.5104,0;2.5,4.3764,0;3,6.8764,0;-7.116,7.8094,0;-7.116,8.6755,0;-3.75,4.4434,0;-1.25,3.5774,0;-4.567,6.9925,0;1.25,5.3094,0;-6.299,13.5029,0;4.5,5.7425,0;
Duplicates	DB08856_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08856_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08856_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08856_p0.sdf