CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7427_s0_p0 (3299)

Formula C₃₂H₄₆N₈O₅

MW 622.77

InChIKey GPNWSJNNYYTLLQ-WAQZOVQRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 92

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 13

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.6

logP 3.8245

PSA 221.39

MR 171.242

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.98315

PM7_Total_Energy_ev -7519.6386

PM7_Electronic_Energy_ev -84564.53958

PM7_Dipole_Debye 4.33318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 612.9

PM7_COSMO_Volue_cubic_ang 799.05

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 8.977

PM7_Global_Hardness_ev 4.4885

PM7_Global_Softness_ev 0.22279157847833353

PM7_Chemical_Potential_ev -4.5725

PM7_Electronigativity_ev 4.5725

PM7_Back_Donation_Energy_ev -1.122125

PM7_Electrophilicity_ev 2.3290360086888717

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-acetamido-3-phenyl-propanoyl]amino]-~{N}-[(1~{R})-1-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]hexanamide

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCC)NC(=O)C(Cc2ccccc2)NC(=O)C

Canonical_SMILES CCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)C

InChI 1/C32H46N8O5/c1-3-4-16-24(39-31(45)27(37-21(2)41)20-23-14-9-6-10-15-23)29(43)38-25(17-11-18-36-32(34)35)30(44)40-26(28(33)42)19-22-12-7-5-8-13-22/h5-10,12-15,24-27H,3-4,11,16-20H2,1-2H3,(H2,33,42)(H,37,41)(H,38,43)(H,39,45)(H,40,44)(H4,34,35,36)/f/h34,36-40H,33,35H2

InChI_3D 1S/C32H46N8O5/c1-3-4-16-24(39-31(45)27(37-21(2)41)20-23-14-9-6-10-15-23)29(43)38-25(17-11-18-36-32(34)35)30(44)40-26(28(33)42)19-22-12-7-5-8-13-22/h5-10,12-15,24-27H,3-4,11,16-20H2,1-2H3,(H2,33,42)(H,37,41)(H,38,43)(H,39,45)(H,40,44)(H4,34,35,36)/t24-,25+,26+,27-/m0/s1

AuxInfo 1/1/N:20,19,23,24,1,2,3,4,5,6,25,7,8,9,10,26,27,28,21,22,13,11,12,32,31,29,30,14,17,16,15,18,34,33,35,40,36,39,38,37,41,42,45,44,43/E:(7,8)(9,10)(12,13)(14,15)(34,35)/F:m/E:(7,8)(9,10)(12,13)(14,15)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13;;s11;s12;s20;s23;;s24;s25;s25;s14s21;s15s22;s16s27;s17s26;w18;s14;s18;s13s30;s16s29;s15s32;s17s31;s18s28;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;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;s37;s38;s39;s40;/rC:;-8.0764,5.4858,0;-.8675,.4975,0;.8675,.4975,0;-7.0763,5.4829,0;-8.5789,6.3504,0;-.8675,1.5027,0;.8675,1.5027,0;-6.5737,6.3535,0;-8.0763,7.221,0;0,2.0104,0;-7.0712,7.2269,0;-5.3301,9.9745,0;1,4.0104,0;-4.4641,7.7425,0;-1.5,4.8764,0;-2.7321,5.7425,0;.5,10.0726,0;-4.8301,10.8405,0;-5.5981,2.7783,0;0,3.0104,0;-6.1962,8.7425,0;-5.0981,3.6444,0;-4.5981,4.5104,0;0,7.4745,0;-4.0981,5.3764,0;-.5,6.6085,0;.5,8.3405,0;0,4.0104,0;-5.3301,8.2425,0;-1,5.7425,0;-3.5981,6.2425,0;-.5,10.0726,0;1.5,4.8764,0;1,10.9386,0;-4.8301,9.1085,0;-1,4.0104,0;-4.4641,6.7425,0;-1.866,6.2425,0;1,9.2066,0;-6.3301,9.9745,0;1.5,3.1444,0;-3.5981,8.2425,0;-2.5,4.8764,0;-2.7321,4.7425,0;0,-.5,0;-8.3264,5.0528,0;-1.3001,.2469,0;1.3001,.2469,0;-6.827,5.0496,0;-9.0789,6.3497,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0737,6.352,0;-8.3276,7.6532,0;-5.2631,11.0905,0;-4.3971,10.5905,0;-4.5801,11.2735,0;-5.1651,2.5283,0;-6.0311,3.0283,0;-5.8481,2.3453,0;.5,3.0104,0;-.5,3.0104,0;-5.9462,9.1755,0;-6.6292,8.9925,0;-5.5311,3.8944,0;-4.6651,3.3944,0;-5.0311,4.7604,0;-4.1651,4.2604,0;-.433,7.7245,0;.433,7.2245,0;-4.5311,5.6264,0;-3.6651,5.1264,0;-.067,6.3585,0;-.933,6.8585,0;.067,8.5905,0;.933,8.0905,0;0,4.5104,0;-5.5801,7.8094,0;-.567,5.4925,0;-3.3481,6.6755,0;-.75,9.6396,0;1.25,5.3094,0;2,4.8764,0;.75,11.3716,0;1.5,10.9386,0;-4.3301,9.1085,0;-1.25,3.5774,0;-4.8971,6.4925,0;-1.866,6.7425,0;1.5,9.2066,0;

Duplicates ChEBI7427_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7427_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7427_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7427_s0_p0.sdf

Formula	C₃₂H₄₆N₈O₅
MW	622.77
InChIKey	GPNWSJNNYYTLLQ-WAQZOVQRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	92
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	13
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.6
logP	3.8245
PSA	221.39
MR	171.242
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.98315
PM7_Total_Energy_ev	-7519.6386
PM7_Electronic_Energy_ev	-84564.53958
PM7_Dipole_Debye	4.33318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	612.9
PM7_COSMO_Volue_cubic_ang	799.05
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	8.977
PM7_Global_Hardness_ev	4.4885
PM7_Global_Softness_ev	0.22279157847833353
PM7_Chemical_Potential_ev	-4.5725
PM7_Electronigativity_ev	4.5725
PM7_Back_Donation_Energy_ev	-1.122125
PM7_Electrophilicity_ev	2.3290360086888717
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-acetamido-3-phenyl-propanoyl]amino]-~{N}-[(1~{R})-1-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]hexanamide
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCC)NC(=O)C(Cc2ccccc2)NC(=O)C
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)C
InChI	1/C32H46N8O5/c1-3-4-16-24(39-31(45)27(37-21(2)41)20-23-14-9-6-10-15-23)29(43)38-25(17-11-18-36-32(34)35)30(44)40-26(28(33)42)19-22-12-7-5-8-13-22/h5-10,12-15,24-27H,3-4,11,16-20H2,1-2H3,(H2,33,42)(H,37,41)(H,38,43)(H,39,45)(H,40,44)(H4,34,35,36)/f/h34,36-40H,33,35H2
InChI_3D	1S/C32H46N8O5/c1-3-4-16-24(39-31(45)27(37-21(2)41)20-23-14-9-6-10-15-23)29(43)38-25(17-11-18-36-32(34)35)30(44)40-26(28(33)42)19-22-12-7-5-8-13-22/h5-10,12-15,24-27H,3-4,11,16-20H2,1-2H3,(H2,33,42)(H,37,41)(H,38,43)(H,39,45)(H,40,44)(H4,34,35,36)/t24-,25+,26+,27-/m0/s1
AuxInfo	1/1/N:20,19,23,24,1,2,3,4,5,6,25,7,8,9,10,26,27,28,21,22,13,11,12,32,31,29,30,14,17,16,15,18,34,33,35,40,36,39,38,37,41,42,45,44,43/E:(7,8)(9,10)(12,13)(14,15)(34,35)/F:m/E:(7,8)(9,10)(12,13)(14,15)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13;;s11;s12;s20;s23;;s24;s25;s25;s14s21;s15s22;s16s27;s17s26;w18;s14;s18;s13s30;s16s29;s15s32;s17s31;s18s28;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;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;s37;s38;s39;s40;/rC:;-8.0764,5.4858,0;-.8675,.4975,0;.8675,.4975,0;-7.0763,5.4829,0;-8.5789,6.3504,0;-.8675,1.5027,0;.8675,1.5027,0;-6.5737,6.3535,0;-8.0763,7.221,0;0,2.0104,0;-7.0712,7.2269,0;-5.3301,9.9745,0;1,4.0104,0;-4.4641,7.7425,0;-1.5,4.8764,0;-2.7321,5.7425,0;.5,10.0726,0;-4.8301,10.8405,0;-5.5981,2.7783,0;0,3.0104,0;-6.1962,8.7425,0;-5.0981,3.6444,0;-4.5981,4.5104,0;0,7.4745,0;-4.0981,5.3764,0;-.5,6.6085,0;.5,8.3405,0;0,4.0104,0;-5.3301,8.2425,0;-1,5.7425,0;-3.5981,6.2425,0;-.5,10.0726,0;1.5,4.8764,0;1,10.9386,0;-4.8301,9.1085,0;-1,4.0104,0;-4.4641,6.7425,0;-1.866,6.2425,0;1,9.2066,0;-6.3301,9.9745,0;1.5,3.1444,0;-3.5981,8.2425,0;-2.5,4.8764,0;-2.7321,4.7425,0;0,-.5,0;-8.3264,5.0528,0;-1.3001,.2469,0;1.3001,.2469,0;-6.827,5.0496,0;-9.0789,6.3497,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0737,6.352,0;-8.3276,7.6532,0;-5.2631,11.0905,0;-4.3971,10.5905,0;-4.5801,11.2735,0;-5.1651,2.5283,0;-6.0311,3.0283,0;-5.8481,2.3453,0;.5,3.0104,0;-.5,3.0104,0;-5.9462,9.1755,0;-6.6292,8.9925,0;-5.5311,3.8944,0;-4.6651,3.3944,0;-5.0311,4.7604,0;-4.1651,4.2604,0;-.433,7.7245,0;.433,7.2245,0;-4.5311,5.6264,0;-3.6651,5.1264,0;-.067,6.3585,0;-.933,6.8585,0;.067,8.5905,0;.933,8.0905,0;0,4.5104,0;-5.5801,7.8094,0;-.567,5.4925,0;-3.3481,6.6755,0;-.75,9.6396,0;1.25,5.3094,0;2,4.8764,0;.75,11.3716,0;1.5,10.9386,0;-4.3301,9.1085,0;-1.25,3.5774,0;-4.8971,6.4925,0;-1.866,6.7425,0;1.5,9.2066,0;
Duplicates	ChEBI7427_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7427_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7427_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7427_s0_p0.sdf