CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11981_s0_p0 (9706)

Formula C₃₂H₄₉N₉O₅

MW 639.8

InChIKey SFVLTCAESLKEHH-DWUDOYEBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 96

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 14

HB_Donor 9

HB_Acceptor 5

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.1

logP 3.918

PSA 264.56

MR 175.996

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.12489

PM7_Total_Energy_ev -7746.04216

PM7_Electronic_Energy_ev -89406.32029

PM7_Dipole_Debye 8.39437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -0.063

PM7_COSMO_Area_square_ang 598.5

PM7_COSMO_Volue_cubic_ang 825.72

PM7_Electron_Affinity_ev 0.063

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 8.619

PM7_Global_Hardness_ev 4.3095

PM7_Global_Softness_ev 0.2320454809142592

PM7_Chemical_Potential_ev -4.3725

PM7_Electronigativity_ev 4.3725

PM7_Back_Donation_Energy_ev -1.077375

PM7_Electrophilicity_ev 2.2182104942568746

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-2-[[(2~{S})-2-[[(2~{R})-2-amino-5-guanidino-pentanoyl]amino]-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]hexanamide

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(CCCCN)NC(=O)C(Cc2c(cc(cc2C)O)C)NC(=O)C(CCCNC(=N)N)N

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@H](Cc1c(C)cc(cc1C)O)NC(=O)[C@@H](CCCNC(=N)N)N

InChI 1/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-27(41-29(44)24(34)11-8-14-38-32(36)37)31(46)39-25(12-6-7-13-33)30(45)40-26(28(35)43)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,45)(H,41,44)(H4,36,37,38)/f/h36,38-41H,35,37H2

InChI_3D 1S/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-27(41-29(44)24(34)11-8-14-38-32(36)37)31(46)39-25(12-6-7-13-33)30(45)40-26(28(35)43)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,45)(H,41,44)(H4,36,37,38)/t24-,25+,26+,27+/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,22,23,24,4,5,26,25,27,28,6,7,20,21,9,10,8,12,11,31,32,29,30,13,15,16,14,17,36,37,34,33,35,41,40,38,39,46,42,44,45,43/E:(1,2)(4,5)(9,10)(15,16)(19,20)(36,37)/F:m/E:(1,2)(4,5)(9,10)(15,16)(19,20)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;;;;;;s9;s10;s8;s11;;s22;;s22;s24;s23;s24;s13s20;s14s21;s15s26;s16s25;w17;s13;s17;s27;s31;s16s29;s15s30;s14s32;s17s28;d13;d14;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;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;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s46;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.0653,7.2425,0;-6.1978,8.7451,0;0,2.0104,0;-6.1947,6.7399,0;-5.3272,8.2425,0;-5.3301,7.2425,0;-7.0712,8.2477,0;1,4.0104,0;-2.7321,5.7425,0;-3.5981,4.5104,0;-1.5,4.8764,0;-5.5981,-.6858,0;-6.1933,5.7399,0;-4.4605,8.7412,0;0,3.0104,0;-4.4641,6.7425,0;0,7.4745,0;.5,8.3405,0;-5.0981,1.9123,0;-.5,6.6085,0;-4.5981,2.7783,0;1,9.2066,0;-5.5981,1.0463,0;0,4.0104,0;-3.5981,6.2425,0;-4.0981,3.6444,0;-1,5.7425,0;-6.0981,-1.5518,0;1.5,4.8764,0;-4.5981,-.6858,0;1.5,10.0726,0;-3.2321,3.1444,0;-1,4.0104,0;-4.0981,5.3764,0;-1.866,6.2425,0;-6.0981,.1803,0;1.5,3.1444,0;-2.7321,4.7425,0;-2.5981,4.5104,0;-2.5,4.8764,0;-7.9372,8.7477,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.4975,6.9912,0;-6.1963,9.2451,0;-5.6933,5.7407,0;-6.6933,5.7392,0;-6.1925,5.2399,0;-4.7098,9.1746,0;-4.2111,8.3078,0;-4.0271,8.9906,0;-.5,3.0104,0;.5,3.0104,0;-4.2141,7.1755,0;-4.7141,6.3094,0;.433,7.2245,0;-.433,7.7245,0;.067,8.5905,0;.933,8.0905,0;-4.6651,1.6623,0;-5.5311,2.1623,0;-.067,6.3585,0;-.933,6.8585,0;-5.0311,3.0283,0;-4.1651,2.5283,0;.567,9.4566,0;1.433,8.9566,0;-5.1651,.7963,0;-6.0311,1.2963,0;0,4.5104,0;-3.3481,6.6755,0;-4.5311,3.8944,0;-.567,5.4925,0;-6.5981,-1.5518,0;1.25,5.3094,0;2,4.8764,0;-4.3481,-1.1188,0;-4.3481,-.2527,0;1.25,10.5056,0;2,10.0726,0;-2.799,3.3944,0;-3.2321,2.6444,0;-1.25,3.5774,0;-4.5981,5.3764,0;-1.866,6.7425,0;-6.5981,.1803,0;-8.3702,8.4977,0;

Duplicates DB11981_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11981_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11981_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11981_s0_p0.sdf

Formula	C₃₂H₄₉N₉O₅
MW	639.8
InChIKey	SFVLTCAESLKEHH-DWUDOYEBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	96
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	14
HB_Donor	9
HB_Acceptor	5
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.1
logP	3.918
PSA	264.56
MR	175.996
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.12489
PM7_Total_Energy_ev	-7746.04216
PM7_Electronic_Energy_ev	-89406.32029
PM7_Dipole_Debye	8.39437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-0.063
PM7_COSMO_Area_square_ang	598.5
PM7_COSMO_Volue_cubic_ang	825.72
PM7_Electron_Affinity_ev	0.063
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	8.619
PM7_Global_Hardness_ev	4.3095
PM7_Global_Softness_ev	0.2320454809142592
PM7_Chemical_Potential_ev	-4.3725
PM7_Electronigativity_ev	4.3725
PM7_Back_Donation_Energy_ev	-1.077375
PM7_Electrophilicity_ev	2.2182104942568746
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-2-[[(2~{S})-2-[[(2~{R})-2-amino-5-guanidino-pentanoyl]amino]-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]hexanamide
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(CCCCN)NC(=O)C(Cc2c(cc(cc2C)O)C)NC(=O)C(CCCNC(=N)N)N
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@H](Cc1c(C)cc(cc1C)O)NC(=O)[C@@H](CCCNC(=N)N)N
InChI	1/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-27(41-29(44)24(34)11-8-14-38-32(36)37)31(46)39-25(12-6-7-13-33)30(45)40-26(28(35)43)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,45)(H,41,44)(H4,36,37,38)/f/h36,38-41H,35,37H2
InChI_3D	1S/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-27(41-29(44)24(34)11-8-14-38-32(36)37)31(46)39-25(12-6-7-13-33)30(45)40-26(28(35)43)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,45)(H,41,44)(H4,36,37,38)/t24-,25+,26+,27+/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,22,23,24,4,5,26,25,27,28,6,7,20,21,9,10,8,12,11,31,32,29,30,13,15,16,14,17,36,37,34,33,35,41,40,38,39,46,42,44,45,43/E:(1,2)(4,5)(9,10)(15,16)(19,20)(36,37)/F:m/E:(1,2)(4,5)(9,10)(15,16)(19,20)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;;;;;;s9;s10;s8;s11;;s22;;s22;s24;s23;s24;s13s20;s14s21;s15s26;s16s25;w17;s13;s17;s27;s31;s16s29;s15s30;s14s32;s17s28;d13;d14;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;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;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s46;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.0653,7.2425,0;-6.1978,8.7451,0;0,2.0104,0;-6.1947,6.7399,0;-5.3272,8.2425,0;-5.3301,7.2425,0;-7.0712,8.2477,0;1,4.0104,0;-2.7321,5.7425,0;-3.5981,4.5104,0;-1.5,4.8764,0;-5.5981,-.6858,0;-6.1933,5.7399,0;-4.4605,8.7412,0;0,3.0104,0;-4.4641,6.7425,0;0,7.4745,0;.5,8.3405,0;-5.0981,1.9123,0;-.5,6.6085,0;-4.5981,2.7783,0;1,9.2066,0;-5.5981,1.0463,0;0,4.0104,0;-3.5981,6.2425,0;-4.0981,3.6444,0;-1,5.7425,0;-6.0981,-1.5518,0;1.5,4.8764,0;-4.5981,-.6858,0;1.5,10.0726,0;-3.2321,3.1444,0;-1,4.0104,0;-4.0981,5.3764,0;-1.866,6.2425,0;-6.0981,.1803,0;1.5,3.1444,0;-2.7321,4.7425,0;-2.5981,4.5104,0;-2.5,4.8764,0;-7.9372,8.7477,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.4975,6.9912,0;-6.1963,9.2451,0;-5.6933,5.7407,0;-6.6933,5.7392,0;-6.1925,5.2399,0;-4.7098,9.1746,0;-4.2111,8.3078,0;-4.0271,8.9906,0;-.5,3.0104,0;.5,3.0104,0;-4.2141,7.1755,0;-4.7141,6.3094,0;.433,7.2245,0;-.433,7.7245,0;.067,8.5905,0;.933,8.0905,0;-4.6651,1.6623,0;-5.5311,2.1623,0;-.067,6.3585,0;-.933,6.8585,0;-5.0311,3.0283,0;-4.1651,2.5283,0;.567,9.4566,0;1.433,8.9566,0;-5.1651,.7963,0;-6.0311,1.2963,0;0,4.5104,0;-3.3481,6.6755,0;-4.5311,3.8944,0;-.567,5.4925,0;-6.5981,-1.5518,0;1.25,5.3094,0;2,4.8764,0;-4.3481,-1.1188,0;-4.3481,-.2527,0;1.25,10.5056,0;2,10.0726,0;-2.799,3.3944,0;-3.2321,2.6444,0;-1.25,3.5774,0;-4.5981,5.3764,0;-1.866,6.7425,0;-6.5981,.1803,0;-8.3702,8.4977,0;
Duplicates	DB11981_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11981_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11981_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11981_s0_p0.sdf