CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10094_s0_p7 (4646)

Formula C₂₀H₃₃N₈O₅

MW 465.53

InChIKey BIRZKUUPHCQOPK-MOYWENRSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 13

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.49

logP 2.9694

PSA 232.87

MR 123.273

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.64091

PM7_Total_Energy_ev -5862.50004

PM7_Electronic_Energy_ev -51140.09288

PM7_Dipole_Debye 24.16291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.878

PM7_LUMO_Energy_ev -3.714

PM7_COSMO_Area_square_ang 495.25

PM7_COSMO_Volue_cubic_ang 562.83

PM7_Electron_Affinity_ev 3.714

PM7_Ionization_Energy_ev 10.878

PM7_Energy_Gap_ev 7.164

PM7_Global_Hardness_ev 3.582

PM7_Global_Softness_ev 0.27917364600781686

PM7_Chemical_Potential_ev -7.296

PM7_Electronigativity_ev 7.296

PM7_Back_Donation_Energy_ev -0.8955

PM7_Electrophilicity_ev 7.4304321608040205

OPENEYE_Name (2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(benzyloxycarbonylamino)pentanoyl]amino]pentanoate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N)CCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=[NH2])N)NC(=O)OCc1ccccc1

InChI 1/C20H32N8O5/c21-18(22)25-10-4-8-14(28-20(32)33-12-13-6-2-1-3-7-13)16(29)27-15(17(30)31)9-5-11-26-19(23)24/h1-3,6-7,14-15H,4-5,8-12H2,(H,27,29)(H,28,32)(H,30,31)(H4,21,22,25)(H4,23,24,26)/p+1/fC20H33N8O5/h25-28H,21-24H2/q+1

InChI_3D 1S/C20H34N8O5/c21-18(22)25-10-4-8-14(28-20(32)33-12-13-6-2-1-3-7-13)16(29)27-15(17(30)31)9-5-11-26-19(23)24/h1-3,6-7,14-15,25-26H,4-5,8-12,21-24H2,(H,27,29)(H,28,32)(H,30,31)/t14-,15-/m0/s1

AuxInfo 1/1/N:1,2,3,13,14,4,5,15,16,17,18,12,6,19,20,7,8,9,10,11,21,23,22,24,26,27,25,28,29,30,32,31,33/E:(2,3)(6,7)(21,22)(23,24)(30,31)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;;;s13;s14;s13;s14;s7s15;s8s16;d9;d10;s9;s10;s7s20;s9s17;s10s18;s11s19;d7;d8;d11;s8;s11s12;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s26;s27;s28;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,6.5104,0;-4.8301,5.6444,0;-.2321,10.3405,0;-8.6603,8.0104,0;-.866,4.5104,0;0,3.0104,0;-.7321,7.7424,0;-6.0622,7.5104,0;-1.2321,6.8764,0;-5.1962,7.0104,0;-.2321,8.6085,0;-6.9282,8.0104,0;-1.7321,6.0104,0;-4.3301,6.5104,0;-1.2321,10.3405,0;-8.6603,7.0104,0;.2679,11.2066,0;-9.5263,8.5104,0;-3.4641,6.0104,0;.2679,9.4745,0;-7.7942,8.5104,0;-.866,5.5104,0;-2.5981,7.5104,0;-5.8301,5.6444,0;-1.7321,4.0104,0;-4.3301,4.7783,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;-1.1651,7.9924,0;-.299,7.4924,0;-6.3122,7.0774,0;-5.8122,7.9434,0;-.799,6.6264,0;-1.6651,7.1264,0;-4.9462,7.4434,0;-5.4462,6.5774,0;-.6651,8.8585,0;.201,8.3585,0;-7.1782,7.5774,0;-6.6782,8.4434,0;-1.9821,5.5774,0;-4.0801,6.9434,0;-1.4821,9.9075,0;-8.2272,6.7604,0;.0179,11.6396,0;.7679,11.2066,0;-9.9593,8.2604,0;-9.5263,9.0104,0;-3.4641,5.5104,0;.7679,9.4745,0;-7.7942,9.0104,0;-.433,5.7604,0;-1.4821,10.7735,0;-9.0933,6.7604,0;

Duplicates ChEBI10094_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10094_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10094_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10094_s0_p7.sdf

Formula	C₂₀H₃₃N₈O₅
MW	465.53
InChIKey	BIRZKUUPHCQOPK-MOYWENRSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	13
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.49
logP	2.9694
PSA	232.87
MR	123.273
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.64091
PM7_Total_Energy_ev	-5862.50004
PM7_Electronic_Energy_ev	-51140.09288
PM7_Dipole_Debye	24.16291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.878
PM7_LUMO_Energy_ev	-3.714
PM7_COSMO_Area_square_ang	495.25
PM7_COSMO_Volue_cubic_ang	562.83
PM7_Electron_Affinity_ev	3.714
PM7_Ionization_Energy_ev	10.878
PM7_Energy_Gap_ev	7.164
PM7_Global_Hardness_ev	3.582
PM7_Global_Softness_ev	0.27917364600781686
PM7_Chemical_Potential_ev	-7.296
PM7_Electronigativity_ev	7.296
PM7_Back_Donation_Energy_ev	-0.8955
PM7_Electrophilicity_ev	7.4304321608040205
OPENEYE_Name	(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(benzyloxycarbonylamino)pentanoyl]amino]pentanoate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N)CCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=[NH2])N)NC(=O)OCc1ccccc1
InChI	1/C20H32N8O5/c21-18(22)25-10-4-8-14(28-20(32)33-12-13-6-2-1-3-7-13)16(29)27-15(17(30)31)9-5-11-26-19(23)24/h1-3,6-7,14-15H,4-5,8-12H2,(H,27,29)(H,28,32)(H,30,31)(H4,21,22,25)(H4,23,24,26)/p+1/fC20H33N8O5/h25-28H,21-24H2/q+1
InChI_3D	1S/C20H34N8O5/c21-18(22)25-10-4-8-14(28-20(32)33-12-13-6-2-1-3-7-13)16(29)27-15(17(30)31)9-5-11-26-19(23)24/h1-3,6-7,14-15,25-26H,4-5,8-12,21-24H2,(H,27,29)(H,28,32)(H,30,31)/t14-,15-/m0/s1
AuxInfo	1/1/N:1,2,3,13,14,4,5,15,16,17,18,12,6,19,20,7,8,9,10,11,21,23,22,24,26,27,25,28,29,30,32,31,33/E:(2,3)(6,7)(21,22)(23,24)(30,31)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;;;s13;s14;s13;s14;s7s15;s8s16;d9;d10;s9;s10;s7s20;s9s17;s10s18;s11s19;d7;d8;d11;s8;s11s12;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s26;s27;s28;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,6.5104,0;-4.8301,5.6444,0;-.2321,10.3405,0;-8.6603,8.0104,0;-.866,4.5104,0;0,3.0104,0;-.7321,7.7424,0;-6.0622,7.5104,0;-1.2321,6.8764,0;-5.1962,7.0104,0;-.2321,8.6085,0;-6.9282,8.0104,0;-1.7321,6.0104,0;-4.3301,6.5104,0;-1.2321,10.3405,0;-8.6603,7.0104,0;.2679,11.2066,0;-9.5263,8.5104,0;-3.4641,6.0104,0;.2679,9.4745,0;-7.7942,8.5104,0;-.866,5.5104,0;-2.5981,7.5104,0;-5.8301,5.6444,0;-1.7321,4.0104,0;-4.3301,4.7783,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;-1.1651,7.9924,0;-.299,7.4924,0;-6.3122,7.0774,0;-5.8122,7.9434,0;-.799,6.6264,0;-1.6651,7.1264,0;-4.9462,7.4434,0;-5.4462,6.5774,0;-.6651,8.8585,0;.201,8.3585,0;-7.1782,7.5774,0;-6.6782,8.4434,0;-1.9821,5.5774,0;-4.0801,6.9434,0;-1.4821,9.9075,0;-8.2272,6.7604,0;.0179,11.6396,0;.7679,11.2066,0;-9.9593,8.2604,0;-9.5263,9.0104,0;-3.4641,5.5104,0;.7679,9.4745,0;-7.7942,9.0104,0;-.433,5.7604,0;-1.4821,10.7735,0;-9.0933,6.7604,0;
Duplicates	ChEBI10094_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10094_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10094_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10094_s0_p7.sdf