CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05832_p7 (5581)

Formula C₃₆H₅₅N₆O₅

MW 651.87

InChIKey TUSUWHFYKZZRIG-PCBUVVRFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 102

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 103

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.77

logP 3.4702

PSA 176.1

MR 185.43

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.56959

PM7_Total_Energy_ev -7754.80214

PM7_Electronic_Energy_ev -92068.88278

PM7_Dipole_Debye 27.59027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.064

PM7_LUMO_Energy_ev -3.643

PM7_COSMO_Area_square_ang 635.66

PM7_COSMO_Volue_cubic_ang 892.86

PM7_Electron_Affinity_ev 3.643

PM7_Ionization_Energy_ev 11.064

PM7_Energy_Gap_ev 7.421

PM7_Global_Hardness_ev 3.7105

PM7_Global_Softness_ev 0.2695054574855141

PM7_Chemical_Potential_ev -7.3535

PM7_Electronigativity_ev 7.3535

PM7_Back_Donation_Energy_ev -0.927625

PM7_Electrophilicity_ev 7.286613967120334

OPENEYE_Name [(1~{R})-1-[[(1~{R})-1-[[(1~{R})-1-benzyl-2-[[(1~{R})-1-benzyl-2-[[(1~{R})-1-carbamoyl-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]-methyl-ammonium

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)[NH2+]C

Canonical_SMILES C[NH2+][C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CC(C)C)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C

InChI 1/C36H54N6O5/c1-22(2)18-27(32(37)43)39-34(45)29(20-25-14-10-8-11-15-25)40-35(46)30(21-26-16-12-9-13-17-26)41-36(47)31(24(5)6)42-33(44)28(38-7)19-23(3)4/h8-17,22-24,27-31,38H,18-21H2,1-7H3,(H2,37,43)(H,39,45)(H,40,46)(H,41,47)(H,42,44)/p+1/fC36H55N6O5/h38-42H,37H2/q+1

InChI_3D 1S/C36H54N6O5/c1-22(2)18-27(32(37)43)39-34(45)29(20-25-14-10-8-11-15-25)40-35(46)30(21-26-16-12-9-13-17-26)41-36(47)31(24(5)6)42-33(44)28(38-7)19-23(3)4/h8-17,22-24,27-31,38H,18-21H2,1-7H3,(H2,37,43)(H,39,45)(H,40,46)(H,41,47)(H,42,44)/p+1/t27-,28-,29-,30-,31-/m1/s1

AuxInfo 1/1/N:18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,27,28,25,26,34,35,36,11,12,29,32,30,31,33,13,16,14,15,17,37,42,38,39,40,41,43,46,44,45,47/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;s11;s12;;;s13s27;s14s25;s15s26;s16s28;s17;s18s19s27;s20s21s28;s22s23s33;s13;s14s29;s15s30;s17s31;s16s33;s24s32;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s38;s39;s40;s41;s42;s42;/rC:;1.3802,9.8651,0;-.8675,.4975,0;.8675,.4975,0;1.8827,9.0005,0;.3802,9.868,0;-.8675,1.5027,0;.8675,1.5027,0;1.3801,8.13,0;-.1224,8.9975,0;0,2.0104,0;.375,8.124,0;2.2321,5.8764,0;0,5.0104,0;-1.5,4.8764,0;-4.2321,5.6085,0;-2.7321,5.7425,0;2.9641,3.1444,0;4.3301,3.5104,0;-6.2321,7.6085,0;-5.2321,8.6085,0;-3.7321,3.7425,0;-2.7321,2.7425,0;-7.2321,5.6085,0;0,3.0104,0;-.5,6.6085,0;2.5981,4.5104,0;-5.2321,6.6085,0;1.7321,5.0104,0;0,4.0104,0;-1,5.7425,0;-5.2321,5.6085,0;-2.7321,4.7425,0;3.4641,4.0104,0;-5.2321,7.6085,0;-2.7321,3.7425,0;3.2321,5.8764,0;.866,5.5104,0;-1,4.0104,0;-1.866,6.2425,0;-3.7321,4.7425,0;-6.2321,5.6085,0;1.7321,6.7425,0;-.866,5.5104,0;-2.5,4.8764,0;-3.7321,6.4745,0;-3.5981,6.2425,0;0,-.5,0;1.6302,10.2981,0;-1.3001,.2469,0;1.3001,.2469,0;2.3827,9.0012,0;.1308,10.3014,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6314,7.6977,0;-.6224,8.9989,0;2.5311,3.3944,0;3.3971,2.8944,0;2.7141,2.7114,0;4.0801,3.0774,0;4.5801,3.9434,0;4.7631,3.2604,0;-6.2321,7.1085,0;-6.2321,8.1085,0;-6.7321,7.6085,0;-5.7321,8.6085,0;-4.7321,8.6085,0;-5.2321,9.1085,0;-3.7321,4.2425,0;-3.7321,3.2425,0;-4.2321,3.7425,0;-3.2321,2.7425,0;-2.2321,2.7425,0;-2.7321,2.2425,0;-7.2321,6.1085,0;-7.2321,5.1085,0;-7.7321,5.6085,0;-.5,3.0104,0;.5,3.0104,0;-.067,6.3585,0;-.933,6.8585,0;2.3481,4.0774,0;2.8481,4.9434,0;-5.7321,6.6085,0;-4.7321,6.6085,0;1.4821,4.5774,0;.5,4.0104,0;-.567,5.4925,0;-5.2321,5.1085,0;-2.2321,4.7425,0;3.7141,4.4434,0;-4.7321,7.6085,0;-2.2321,3.7425,0;3.4821,6.3094,0;3.4821,5.4434,0;.866,6.0104,0;-1.25,3.5774,0;-1.866,6.7425,0;-3.9821,4.3094,0;-6.2321,5.1085,0;-6.2321,6.1085,0;

Duplicates DB05832_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05832_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05832_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05832_p7.sdf

Formula	C₃₆H₅₅N₆O₅
MW	651.87
InChIKey	TUSUWHFYKZZRIG-PCBUVVRFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	102
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	103
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.77
logP	3.4702
PSA	176.1
MR	185.43
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.56959
PM7_Total_Energy_ev	-7754.80214
PM7_Electronic_Energy_ev	-92068.88278
PM7_Dipole_Debye	27.59027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.064
PM7_LUMO_Energy_ev	-3.643
PM7_COSMO_Area_square_ang	635.66
PM7_COSMO_Volue_cubic_ang	892.86
PM7_Electron_Affinity_ev	3.643
PM7_Ionization_Energy_ev	11.064
PM7_Energy_Gap_ev	7.421
PM7_Global_Hardness_ev	3.7105
PM7_Global_Softness_ev	0.2695054574855141
PM7_Chemical_Potential_ev	-7.3535
PM7_Electronigativity_ev	7.3535
PM7_Back_Donation_Energy_ev	-0.927625
PM7_Electrophilicity_ev	7.286613967120334
OPENEYE_Name	[(1~{R})-1-[[(1~{R})-1-[[(1~{R})-1-benzyl-2-[[(1~{R})-1-benzyl-2-[[(1~{R})-1-carbamoyl-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]-methyl-ammonium
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)[NH2+]C
Canonical_SMILES	C[NH2+][C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CC(C)C)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C
InChI	1/C36H54N6O5/c1-22(2)18-27(32(37)43)39-34(45)29(20-25-14-10-8-11-15-25)40-35(46)30(21-26-16-12-9-13-17-26)41-36(47)31(24(5)6)42-33(44)28(38-7)19-23(3)4/h8-17,22-24,27-31,38H,18-21H2,1-7H3,(H2,37,43)(H,39,45)(H,40,46)(H,41,47)(H,42,44)/p+1/fC36H55N6O5/h38-42H,37H2/q+1
InChI_3D	1S/C36H54N6O5/c1-22(2)18-27(32(37)43)39-34(45)29(20-25-14-10-8-11-15-25)40-35(46)30(21-26-16-12-9-13-17-26)41-36(47)31(24(5)6)42-33(44)28(38-7)19-23(3)4/h8-17,22-24,27-31,38H,18-21H2,1-7H3,(H2,37,43)(H,39,45)(H,40,46)(H,41,47)(H,42,44)/p+1/t27-,28-,29-,30-,31-/m1/s1
AuxInfo	1/1/N:18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,27,28,25,26,34,35,36,11,12,29,32,30,31,33,13,16,14,15,17,37,42,38,39,40,41,43,46,44,45,47/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;s11;s12;;;s13s27;s14s25;s15s26;s16s28;s17;s18s19s27;s20s21s28;s22s23s33;s13;s14s29;s15s30;s17s31;s16s33;s24s32;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s38;s39;s40;s41;s42;s42;/rC:;1.3802,9.8651,0;-.8675,.4975,0;.8675,.4975,0;1.8827,9.0005,0;.3802,9.868,0;-.8675,1.5027,0;.8675,1.5027,0;1.3801,8.13,0;-.1224,8.9975,0;0,2.0104,0;.375,8.124,0;2.2321,5.8764,0;0,5.0104,0;-1.5,4.8764,0;-4.2321,5.6085,0;-2.7321,5.7425,0;2.9641,3.1444,0;4.3301,3.5104,0;-6.2321,7.6085,0;-5.2321,8.6085,0;-3.7321,3.7425,0;-2.7321,2.7425,0;-7.2321,5.6085,0;0,3.0104,0;-.5,6.6085,0;2.5981,4.5104,0;-5.2321,6.6085,0;1.7321,5.0104,0;0,4.0104,0;-1,5.7425,0;-5.2321,5.6085,0;-2.7321,4.7425,0;3.4641,4.0104,0;-5.2321,7.6085,0;-2.7321,3.7425,0;3.2321,5.8764,0;.866,5.5104,0;-1,4.0104,0;-1.866,6.2425,0;-3.7321,4.7425,0;-6.2321,5.6085,0;1.7321,6.7425,0;-.866,5.5104,0;-2.5,4.8764,0;-3.7321,6.4745,0;-3.5981,6.2425,0;0,-.5,0;1.6302,10.2981,0;-1.3001,.2469,0;1.3001,.2469,0;2.3827,9.0012,0;.1308,10.3014,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6314,7.6977,0;-.6224,8.9989,0;2.5311,3.3944,0;3.3971,2.8944,0;2.7141,2.7114,0;4.0801,3.0774,0;4.5801,3.9434,0;4.7631,3.2604,0;-6.2321,7.1085,0;-6.2321,8.1085,0;-6.7321,7.6085,0;-5.7321,8.6085,0;-4.7321,8.6085,0;-5.2321,9.1085,0;-3.7321,4.2425,0;-3.7321,3.2425,0;-4.2321,3.7425,0;-3.2321,2.7425,0;-2.2321,2.7425,0;-2.7321,2.2425,0;-7.2321,6.1085,0;-7.2321,5.1085,0;-7.7321,5.6085,0;-.5,3.0104,0;.5,3.0104,0;-.067,6.3585,0;-.933,6.8585,0;2.3481,4.0774,0;2.8481,4.9434,0;-5.7321,6.6085,0;-4.7321,6.6085,0;1.4821,4.5774,0;.5,4.0104,0;-.567,5.4925,0;-5.2321,5.1085,0;-2.2321,4.7425,0;3.7141,4.4434,0;-4.7321,7.6085,0;-2.2321,3.7425,0;3.4821,6.3094,0;3.4821,5.4434,0;.866,6.0104,0;-1.25,3.5774,0;-1.866,6.7425,0;-3.9821,4.3094,0;-6.2321,5.1085,0;-6.2321,6.1085,0;
Duplicates	DB05832_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05832_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05832_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05832_p7.sdf