CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191296_s0_p7 (2533596)

Formula C₂₅H₃₄N₅O₆

MW 500.57

InChIKey XZGYPANYOCFBHU-OSBFAWQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -1.14

logP 2.2527

PSA 200.03

MR 135.053

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.47407

PM7_Total_Energy_ev -6226.77308

PM7_Electronic_Energy_ev -56066.10127

PM7_Dipole_Debye 31.20405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.501

PM7_LUMO_Energy_ev -4.239

PM7_COSMO_Area_square_ang 533.24

PM7_COSMO_Volue_cubic_ang 619.13

PM7_Electron_Affinity_ev 4.239

PM7_Ionization_Energy_ev 10.501

PM7_Energy_Gap_ev 6.262

PM7_Global_Hardness_ev 3.131

PM7_Global_Softness_ev 0.31938677738741617

PM7_Chemical_Potential_ev -7.37

PM7_Electronigativity_ev 7.37

PM7_Back_Donation_Energy_ev -0.78275

PM7_Electrophilicity_ev 8.674049824337272

OPENEYE_Name [amino-[[(4~{S})-4-[[(2~{S})-2-[[(2~{R})-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1cc(ccc1CCC(C(=O)NC(C=O)CCCNC(=[NH2+])N)NC(=O)C(Cc2ccc(cc2)O)O)O

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(cc1)O)O)CCc1ccc(cc1)O)CCCNC(=[NH2])N

InChI 1/C25H33N5O6/c26-25(27)28-13-1-2-18(15-31)29-23(35)21(12-7-16-3-8-19(32)9-4-16)30-24(36)22(34)14-17-5-10-20(33)11-6-17/h3-6,8-11,15,18,21-22,32-34H,1-2,7,12-14H2,(H,29,35)(H,30,36)(H4,26,27,28)/p+1/fC25H34N5O6/h28-30H,26-27H2/q+1

InChI_3D 1S/C25H34N5O6/c26-25(27)28-13-1-2-18(15-31)29-23(35)21(12-7-16-3-8-19(32)9-4-16)30-24(36)22(34)14-17-5-10-20(33)11-6-17/h3-6,8-11,15,18,21-22,28,32-34H,1-2,7,12-14,26-27H2,(H,29,35)(H,30,36)/t18-,21-,22+/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,17,5,6,7,8,19,22,18,13,9,10,23,11,12,24,25,14,15,16,26,27,30,28,29,31,34,35,36,32,33/E:(3,4)(5,6)(8,9)(10,11)(26,27)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s9;s10;s17;;s20;s20;s13s21;s14s19;s15s18;d16;s16;s14s23;s15s24;s16s22;d13;d14;d15;s11;s12;s25;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s28;s29;s30;s34;s35;s36;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.7335,-6.9975,0;1.0015,-6.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-.7335,-8.0027,0;1.0015,-8.0027,0;;.134,-6.5,0;0,2.0104,0;.134,-8.5104,0;3.5,-.134,0;2,-2,0;.134,-3.5,0;8,-2,0;0,-1,0;.134,-5.5,0;0,-2,0;5.5,-1.134,0;4.5,-1.134,0;6.5,-1.134,0;3.5,-1.134,0;1,-2,0;.134,-4.5,0;7.5,-2.866,0;9,-2,0;2.5,-1.134,0;1,-3,0;7.5,-1.134,0;4.366,.366,0;2.5,-2.866,0;-.7321,-3,0;0,3.0104,0;.134,-9.5104,0;-.866,-4.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.1662,-6.7469,0;1.4341,-6.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.1673,-8.2514,0;1.4352,-8.2514,0;3.067,.116,0;.5,-1,0;-.5,-1,0;.634,-5.5,0;-.366,-5.5,0;-.5,-2,0;0,-2.5,0;5.5,-1.634,0;5.5,-.634,0;4.5,-.634,0;4.5,-1.634,0;6.5,-1.634,0;6.5,-.634,0;3.5,-1.634,0;1,-1.5,0;.634,-4.5,0;7,-2.866,0;9.25,-2.433,0;9.25,-1.567,0;2.25,-.701,0;1.433,-3.25,0;7.75,-.701,0;-.433,3.2604,0;-.299,-9.7604,0;-1.116,-4.067,0;7.75,-3.299,0;

Duplicates CHEMBL5191296_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191296_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191296_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191296_s0_p7.sdf

Formula	C₂₅H₃₄N₅O₆
MW	500.57
InChIKey	XZGYPANYOCFBHU-OSBFAWQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-1.14
logP	2.2527
PSA	200.03
MR	135.053
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.47407
PM7_Total_Energy_ev	-6226.77308
PM7_Electronic_Energy_ev	-56066.10127
PM7_Dipole_Debye	31.20405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.501
PM7_LUMO_Energy_ev	-4.239
PM7_COSMO_Area_square_ang	533.24
PM7_COSMO_Volue_cubic_ang	619.13
PM7_Electron_Affinity_ev	4.239
PM7_Ionization_Energy_ev	10.501
PM7_Energy_Gap_ev	6.262
PM7_Global_Hardness_ev	3.131
PM7_Global_Softness_ev	0.31938677738741617
PM7_Chemical_Potential_ev	-7.37
PM7_Electronigativity_ev	7.37
PM7_Back_Donation_Energy_ev	-0.78275
PM7_Electrophilicity_ev	8.674049824337272
OPENEYE_Name	[amino-[[(4~{S})-4-[[(2~{S})-2-[[(2~{R})-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1cc(ccc1CCC(C(=O)NC(C=O)CCCNC(=[NH2+])N)NC(=O)C(Cc2ccc(cc2)O)O)O
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(cc1)O)O)CCc1ccc(cc1)O)CCCNC(=[NH2])N
InChI	1/C25H33N5O6/c26-25(27)28-13-1-2-18(15-31)29-23(35)21(12-7-16-3-8-19(32)9-4-16)30-24(36)22(34)14-17-5-10-20(33)11-6-17/h3-6,8-11,15,18,21-22,32-34H,1-2,7,12-14H2,(H,29,35)(H,30,36)(H4,26,27,28)/p+1/fC25H34N5O6/h28-30H,26-27H2/q+1
InChI_3D	1S/C25H34N5O6/c26-25(27)28-13-1-2-18(15-31)29-23(35)21(12-7-16-3-8-19(32)9-4-16)30-24(36)22(34)14-17-5-10-20(33)11-6-17/h3-6,8-11,15,18,21-22,28,32-34H,1-2,7,12-14,26-27H2,(H,29,35)(H,30,36)/t18-,21-,22+/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,17,5,6,7,8,19,22,18,13,9,10,23,11,12,24,25,14,15,16,26,27,30,28,29,31,34,35,36,32,33/E:(3,4)(5,6)(8,9)(10,11)(26,27)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;s9;s10;s17;;s20;s20;s13s21;s14s19;s15s18;d16;s16;s14s23;s15s24;s16s22;d13;d14;d15;s11;s12;s25;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s28;s29;s30;s34;s35;s36;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.7335,-6.9975,0;1.0015,-6.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-.7335,-8.0027,0;1.0015,-8.0027,0;;.134,-6.5,0;0,2.0104,0;.134,-8.5104,0;3.5,-.134,0;2,-2,0;.134,-3.5,0;8,-2,0;0,-1,0;.134,-5.5,0;0,-2,0;5.5,-1.134,0;4.5,-1.134,0;6.5,-1.134,0;3.5,-1.134,0;1,-2,0;.134,-4.5,0;7.5,-2.866,0;9,-2,0;2.5,-1.134,0;1,-3,0;7.5,-1.134,0;4.366,.366,0;2.5,-2.866,0;-.7321,-3,0;0,3.0104,0;.134,-9.5104,0;-.866,-4.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.1662,-6.7469,0;1.4341,-6.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.1673,-8.2514,0;1.4352,-8.2514,0;3.067,.116,0;.5,-1,0;-.5,-1,0;.634,-5.5,0;-.366,-5.5,0;-.5,-2,0;0,-2.5,0;5.5,-1.634,0;5.5,-.634,0;4.5,-.634,0;4.5,-1.634,0;6.5,-1.634,0;6.5,-.634,0;3.5,-1.634,0;1,-1.5,0;.634,-4.5,0;7,-2.866,0;9.25,-2.433,0;9.25,-1.567,0;2.25,-.701,0;1.433,-3.25,0;7.75,-.701,0;-.433,3.2604,0;-.299,-9.7604,0;-1.116,-4.067,0;7.75,-3.299,0;
Duplicates	CHEMBL5191296_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191296_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191296_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191296_s0_p7.sdf