CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186005_p0 (100580)

Formula C₃₁H₅₁N₉O₉

MW 693.8

InChIKey DRCNRVYVCHHIJP-JLFRWNNYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 49

Number_Rings 1

Number_Bonds 100

Rotat_Bonds 30

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 18

HB_Donor 11

HB_Acceptor 9

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -4.08

logP 2.354

PSA 327.67

MR 178.864

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.6817

PM7_Total_Energy_ev -8832.57654

PM7_Electronic_Energy_ev -103458.6247

PM7_Dipole_Debye 7.07593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.145

PM7_COSMO_Area_square_ang 626.72

PM7_COSMO_Volue_cubic_ang 860.81

PM7_Electron_Affinity_ev 0.145

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.656

PM7_Global_Hardness_ev 4.328

PM7_Global_Softness_ev 0.23105360443622922

PM7_Chemical_Potential_ev -4.473

PM7_Electronigativity_ev 4.473

PM7_Back_Donation_Energy_ev -1.082

PM7_Electrophilicity_ev 2.311428951016636

OPENEYE_Name (4~{S})-4-[[(2~{S})-6-amino-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]hexanoyl]amino]-5-[[(1~{S})-1-[[(1~{S})-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(ccc1CC(C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N)O

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N

InChI 1/C31H51N9O9/c1-17(2)25(29(47)39-23(30(48)49)16-18-8-10-19(41)11-9-18)40-28(46)22(12-13-24(42)43)38-27(45)21(7-3-4-14-32)37-26(44)20(33)6-5-15-36-31(34)35/h8-11,17,20-23,25,41H,3-7,12-16,32-33H2,1-2H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,42,43)(H,48,49)(H4,34,35,36)/f/h37-40,42,48H,34-35H2

InChI_3D 1S/C31H51N9O9/c1-17(2)25(29(47)39-23(30(48)49)16-18-8-10-19(41)11-9-18)40-28(46)22(12-13-24(42)43)38-27(45)21(7-3-4-14-32)37-26(44)20(33)6-5-15-36-31(34)35/h8-11,17,20-23,25,41H,3-7,12-16,32-33H2,1-2H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,42,43)(H,48,49)(H4,34,35,36)/t20-,21-,22-,23-,25-/m0/s1

AuxInfo 1/1/N:14,15,19,21,20,23,22,1,2,3,4,18,17,25,24,16,31,5,6,27,28,26,30,11,29,8,9,7,10,12,13,35,36,33,34,32,38,37,40,39,47,45,48,42,43,41,44,46,49/E:(1,2)(8,9)(10,11)(34,35)(42,43)(48,49)/F:14,15,19,21,20,23,22,1,2,3,4,18,17,25,24,16,31,5,6,27,28,26,30,11,29,8,9,7,10,12,13,35,36,33,34,32,38,37,40,39,47,48,45,42,43,41,44,49,46/E:(1,2)(8,9)(10,11)(34,35)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;s5;s11;s17;;;s19;s19;s20;s20;s21;s7s18;s8s23;s9s22;s10;s12s16;s14s15s29;d13s24;s13;s13;s25;s27;s9s26;s8s28;s7s29;s10s30;d7;d8;d9;d10;d11;d12;s6;s11;s12;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s47;s48;s49;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.366,-4.366,0;4,-8.7321,0;2.5,-6.866,0;1.5,-2.866,0;6.366,-5.366,0;-1,-2,0;9.5,-9.5981,0;3.5,-1.866,0;4.5,-2.866,0;0,-1,0;5.366,-5.366,0;4.366,-5.366,0;.5,-7.866,0;7,-8.7321,0;-.5,-7.866,0;1.5,-7.866,0;6,-8.7321,0;8,-8.7321,0;-1.5,-7.866,0;3.366,-5.366,0;5,-8.7321,0;2.5,-7.866,0;2.5,-2.866,0;0,-2,0;3.5,-2.866,0;9,-8.7321,0;10.5,-9.5981,0;9,-10.4641,0;-2.5,-7.866,0;5,-9.7321,0;3.366,-6.366,0;3.5,-7.866,0;2.5,-3.866,0;1,-2,0;4.2321,-3.866,0;3.5,-9.5981,0;1.634,-6.366,0;1,-3.7321,0;6.866,-6.2321,0;-1.5,-2.866,0;0,3.0104,0;6.866,-4.5,0;-1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,-1.866,0;4,-1.866,0;3.5,-1.366,0;4.5,-2.366,0;4.5,-3.366,0;5,-2.866,0;.5,-1,0;-.5,-1,0;5.366,-4.866,0;5.366,-5.866,0;4.366,-4.866,0;4.366,-5.866,0;.5,-7.366,0;.5,-8.366,0;7,-8.2321,0;7,-9.2321,0;-.5,-8.366,0;-.5,-7.366,0;1.5,-7.366,0;1.5,-8.366,0;6,-8.2321,0;6,-9.2321,0;8,-8.2321,0;8,-9.2321,0;-1.5,-8.366,0;-1.5,-7.366,0;2.866,-5.366,0;5,-8.2321,0;2.5,-8.366,0;2.5,-2.366,0;0,-2.5,0;3.5,-3.366,0;10.75,-9.1651,0;10.75,-10.0311,0;9.25,-10.8971,0;8.5,-10.4641,0;-2.75,-8.299,0;-2.75,-7.433,0;4.567,-9.9821,0;5.433,-9.9821,0;3.799,-6.616,0;3.75,-7.433,0;2.067,-4.116,0;1.25,-1.567,0;-.433,3.2604,0;7.366,-4.5,0;-2,-1.134,0;

Duplicates ChEBI186005_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186005_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186005_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186005_p0.sdf

Formula	C₃₁H₅₁N₉O₉
MW	693.8
InChIKey	DRCNRVYVCHHIJP-JLFRWNNYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	49
Number_Rings	1
Number_Bonds	100
Rotat_Bonds	30
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	18
HB_Donor	11
HB_Acceptor	9
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-4.08
logP	2.354
PSA	327.67
MR	178.864
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.6817
PM7_Total_Energy_ev	-8832.57654
PM7_Electronic_Energy_ev	-103458.6247
PM7_Dipole_Debye	7.07593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.145
PM7_COSMO_Area_square_ang	626.72
PM7_COSMO_Volue_cubic_ang	860.81
PM7_Electron_Affinity_ev	0.145
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.656
PM7_Global_Hardness_ev	4.328
PM7_Global_Softness_ev	0.23105360443622922
PM7_Chemical_Potential_ev	-4.473
PM7_Electronigativity_ev	4.473
PM7_Back_Donation_Energy_ev	-1.082
PM7_Electrophilicity_ev	2.311428951016636
OPENEYE_Name	(4~{S})-4-[[(2~{S})-6-amino-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]hexanoyl]amino]-5-[[(1~{S})-1-[[(1~{S})-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N)O
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI	1/C31H51N9O9/c1-17(2)25(29(47)39-23(30(48)49)16-18-8-10-19(41)11-9-18)40-28(46)22(12-13-24(42)43)38-27(45)21(7-3-4-14-32)37-26(44)20(33)6-5-15-36-31(34)35/h8-11,17,20-23,25,41H,3-7,12-16,32-33H2,1-2H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,42,43)(H,48,49)(H4,34,35,36)/f/h37-40,42,48H,34-35H2
InChI_3D	1S/C31H51N9O9/c1-17(2)25(29(47)39-23(30(48)49)16-18-8-10-19(41)11-9-18)40-28(46)22(12-13-24(42)43)38-27(45)21(7-3-4-14-32)37-26(44)20(33)6-5-15-36-31(34)35/h8-11,17,20-23,25,41H,3-7,12-16,32-33H2,1-2H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,42,43)(H,48,49)(H4,34,35,36)/t20-,21-,22-,23-,25-/m0/s1
AuxInfo	1/1/N:14,15,19,21,20,23,22,1,2,3,4,18,17,25,24,16,31,5,6,27,28,26,30,11,29,8,9,7,10,12,13,35,36,33,34,32,38,37,40,39,47,45,48,42,43,41,44,46,49/E:(1,2)(8,9)(10,11)(34,35)(42,43)(48,49)/F:14,15,19,21,20,23,22,1,2,3,4,18,17,25,24,16,31,5,6,27,28,26,30,11,29,8,9,7,10,12,13,35,36,33,34,32,38,37,40,39,47,48,45,42,43,41,44,49,46/E:(1,2)(8,9)(10,11)(34,35)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;s5;s11;s17;;;s19;s19;s20;s20;s21;s7s18;s8s23;s9s22;s10;s12s16;s14s15s29;d13s24;s13;s13;s25;s27;s9s26;s8s28;s7s29;s10s30;d7;d8;d9;d10;d11;d12;s6;s11;s12;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s47;s48;s49;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.366,-4.366,0;4,-8.7321,0;2.5,-6.866,0;1.5,-2.866,0;6.366,-5.366,0;-1,-2,0;9.5,-9.5981,0;3.5,-1.866,0;4.5,-2.866,0;0,-1,0;5.366,-5.366,0;4.366,-5.366,0;.5,-7.866,0;7,-8.7321,0;-.5,-7.866,0;1.5,-7.866,0;6,-8.7321,0;8,-8.7321,0;-1.5,-7.866,0;3.366,-5.366,0;5,-8.7321,0;2.5,-7.866,0;2.5,-2.866,0;0,-2,0;3.5,-2.866,0;9,-8.7321,0;10.5,-9.5981,0;9,-10.4641,0;-2.5,-7.866,0;5,-9.7321,0;3.366,-6.366,0;3.5,-7.866,0;2.5,-3.866,0;1,-2,0;4.2321,-3.866,0;3.5,-9.5981,0;1.634,-6.366,0;1,-3.7321,0;6.866,-6.2321,0;-1.5,-2.866,0;0,3.0104,0;6.866,-4.5,0;-1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,-1.866,0;4,-1.866,0;3.5,-1.366,0;4.5,-2.366,0;4.5,-3.366,0;5,-2.866,0;.5,-1,0;-.5,-1,0;5.366,-4.866,0;5.366,-5.866,0;4.366,-4.866,0;4.366,-5.866,0;.5,-7.366,0;.5,-8.366,0;7,-8.2321,0;7,-9.2321,0;-.5,-8.366,0;-.5,-7.366,0;1.5,-7.366,0;1.5,-8.366,0;6,-8.2321,0;6,-9.2321,0;8,-8.2321,0;8,-9.2321,0;-1.5,-8.366,0;-1.5,-7.366,0;2.866,-5.366,0;5,-8.2321,0;2.5,-8.366,0;2.5,-2.366,0;0,-2.5,0;3.5,-3.366,0;10.75,-9.1651,0;10.75,-10.0311,0;9.25,-10.8971,0;8.5,-10.4641,0;-2.75,-8.299,0;-2.75,-7.433,0;4.567,-9.9821,0;5.433,-9.9821,0;3.799,-6.616,0;3.75,-7.433,0;2.067,-4.116,0;1.25,-1.567,0;-.433,3.2604,0;7.366,-4.5,0;-2,-1.134,0;
Duplicates	ChEBI186005_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186005_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186005_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186005_p0.sdf