CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04191_p7 (4498)

Formula C₂₉H₄₈N₅O₇

MW 578.73

InChIKey IUDCAKKZLXFOQA-WGANDELTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 89

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.87

logP 1.0083

PSA 190.57

MR 155.581

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.69646

PM7_Total_Energy_ev -7204.69932

PM7_Electronic_Energy_ev -78690.91544

PM7_Dipole_Debye 32.7803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.951

PM7_LUMO_Energy_ev -3.684

PM7_COSMO_Area_square_ang 562.54

PM7_COSMO_Volue_cubic_ang 765.23

PM7_Electron_Affinity_ev 3.684

PM7_Ionization_Energy_ev 10.951

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -7.3175

PM7_Electronigativity_ev 7.3175

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 7.368350935736893

OPENEYE_Name [(1~{S})-2-[[(1~{S})-2-[[(1~{S},2~{S})-1-benzyl-2-hydroxy-5-[[(1~{S})-1-[[(1~{S})-1-methoxycarbonyl-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(CCC(=O)NC(C(=O)NC(C(=O)OC)C(C)C)C(C)C)O)NC(=O)C(C)NC(=O)C(C)[NH3+]

Canonical_SMILES COC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)Cc1ccccc1)O

InChI 1/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/p+1/fC29H48N5O7/h30-34H/q+1

InChI_3D 1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/p+1/t18-,19-,21-,22-,24-,25-/m0/s1

AuxInfo 1/1/N:14,15,16,17,12,13,18,1,2,3,4,5,21,20,19,26,27,22,24,6,28,29,7,23,25,8,10,9,11,30,32,34,31,33,40,35,36,38,37,39,41/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;s6;s7;s20;s8s12;s9;s10s13;s11;s14s15s23;s16s17s25;s19;s21s28;s22;s7s23;s8s24;s9s25;s10s28;d7;d8;d9;d10;d11;s29;s11s18;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s33;s34;s40;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,8.0104,0;-3.366,4.6444,0;.134,9.5104,0;-1.5,3.1444,0;1.634,9.3764,0;-4.366,5.6444,0;-3.5,3.1444,0;-1.866,10.5104,0;-2.866,9.5104,0;2.634,11.3764,0;1.634,12.3764,0;3.366,9.3764,0;0,3.0104,0;0,7.0104,0;0,6.0104,0;-3.366,5.6444,0;-.866,9.5104,0;-2.5,3.1444,0;1.634,10.3764,0;-1.866,9.5104,0;1.634,11.3764,0;0,4.0104,0;0,5.0104,0;-2.366,5.6444,0;-.866,8.5104,0;-2.5,4.1444,0;.634,10.3764,0;-1,4.0104,0;.866,8.5104,0;-4.2321,4.1444,0;.634,8.6444,0;-1,2.2783,0;.7679,8.8764,0;1,5.0104,0;2.5,8.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.366,5.1444,0;-4.366,6.1444,0;-4.866,5.6444,0;-3.5,3.6444,0;-3.5,2.6444,0;-4,3.1444,0;-2.366,10.5104,0;-1.366,10.5104,0;-1.866,11.0104,0;-2.866,10.0104,0;-2.866,9.0104,0;-3.366,9.5104,0;2.634,10.8764,0;2.634,11.8764,0;3.134,11.3764,0;1.134,12.3764,0;2.134,12.3764,0;1.634,12.8764,0;3.616,8.9434,0;3.116,9.8094,0;3.799,9.6264,0;-.5,3.0104,0;.5,3.0104,0;.5,7.0104,0;-.5,7.0104,0;.5,6.0104,0;-.5,6.0104,0;-3.366,6.1444,0;-.866,10.0104,0;-2.5,2.6444,0;2.134,10.3764,0;-1.866,9.0104,0;1.134,11.3764,0;.5,4.0104,0;-.5,5.0104,0;-2.366,6.1444,0;-2.366,5.1444,0;-1.299,8.2604,0;-2.067,4.3944,0;.384,10.8094,0;-1.25,4.4434,0;1.25,5.4434,0;-1.866,5.6444,0;

Duplicates DB04191_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04191_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04191_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04191_p7.sdf

Formula	C₂₉H₄₈N₅O₇
MW	578.73
InChIKey	IUDCAKKZLXFOQA-WGANDELTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	89
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.87
logP	1.0083
PSA	190.57
MR	155.581
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.69646
PM7_Total_Energy_ev	-7204.69932
PM7_Electronic_Energy_ev	-78690.91544
PM7_Dipole_Debye	32.7803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.951
PM7_LUMO_Energy_ev	-3.684
PM7_COSMO_Area_square_ang	562.54
PM7_COSMO_Volue_cubic_ang	765.23
PM7_Electron_Affinity_ev	3.684
PM7_Ionization_Energy_ev	10.951
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-7.3175
PM7_Electronigativity_ev	7.3175
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	7.368350935736893
OPENEYE_Name	[(1~{S})-2-[[(1~{S})-2-[[(1~{S},2~{S})-1-benzyl-2-hydroxy-5-[[(1~{S})-1-[[(1~{S})-1-methoxycarbonyl-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(CCC(=O)NC(C(=O)NC(C(=O)OC)C(C)C)C(C)C)O)NC(=O)C(C)NC(=O)C(C)[NH3+]
Canonical_SMILES	COC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)Cc1ccccc1)O
InChI	1/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/p+1/fC29H48N5O7/h30-34H/q+1
InChI_3D	1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/p+1/t18-,19-,21-,22-,24-,25-/m0/s1
AuxInfo	1/1/N:14,15,16,17,12,13,18,1,2,3,4,5,21,20,19,26,27,22,24,6,28,29,7,23,25,8,10,9,11,30,32,34,31,33,40,35,36,38,37,39,41/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;s6;s7;s20;s8s12;s9;s10s13;s11;s14s15s23;s16s17s25;s19;s21s28;s22;s7s23;s8s24;s9s25;s10s28;d7;d8;d9;d10;d11;s29;s11s18;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s33;s34;s40;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,8.0104,0;-3.366,4.6444,0;.134,9.5104,0;-1.5,3.1444,0;1.634,9.3764,0;-4.366,5.6444,0;-3.5,3.1444,0;-1.866,10.5104,0;-2.866,9.5104,0;2.634,11.3764,0;1.634,12.3764,0;3.366,9.3764,0;0,3.0104,0;0,7.0104,0;0,6.0104,0;-3.366,5.6444,0;-.866,9.5104,0;-2.5,3.1444,0;1.634,10.3764,0;-1.866,9.5104,0;1.634,11.3764,0;0,4.0104,0;0,5.0104,0;-2.366,5.6444,0;-.866,8.5104,0;-2.5,4.1444,0;.634,10.3764,0;-1,4.0104,0;.866,8.5104,0;-4.2321,4.1444,0;.634,8.6444,0;-1,2.2783,0;.7679,8.8764,0;1,5.0104,0;2.5,8.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.366,5.1444,0;-4.366,6.1444,0;-4.866,5.6444,0;-3.5,3.6444,0;-3.5,2.6444,0;-4,3.1444,0;-2.366,10.5104,0;-1.366,10.5104,0;-1.866,11.0104,0;-2.866,10.0104,0;-2.866,9.0104,0;-3.366,9.5104,0;2.634,10.8764,0;2.634,11.8764,0;3.134,11.3764,0;1.134,12.3764,0;2.134,12.3764,0;1.634,12.8764,0;3.616,8.9434,0;3.116,9.8094,0;3.799,9.6264,0;-.5,3.0104,0;.5,3.0104,0;.5,7.0104,0;-.5,7.0104,0;.5,6.0104,0;-.5,6.0104,0;-3.366,6.1444,0;-.866,10.0104,0;-2.5,2.6444,0;2.134,10.3764,0;-1.866,9.0104,0;1.134,11.3764,0;.5,4.0104,0;-.5,5.0104,0;-2.366,6.1444,0;-2.366,5.1444,0;-1.299,8.2604,0;-2.067,4.3944,0;.384,10.8094,0;-1.25,4.4434,0;1.25,5.4434,0;-1.866,5.6444,0;
Duplicates	DB04191_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04191_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04191_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04191_p7.sdf