CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185581_p7 (2527375)

Formula C₃₂H₃₉N₆O₇

MW 619.7

InChIKey PUELGZQCDVYIIV-XESPIATINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.89

logP 1.0759

PSA 227.59

MR 165.798

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.71106

PM7_Total_Energy_ev -7637.28159

PM7_Electronic_Energy_ev -84864.42468

PM7_Dipole_Debye 10.03479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.369

PM7_LUMO_Energy_ev -3.062

PM7_COSMO_Area_square_ang 559.76

PM7_COSMO_Volue_cubic_ang 748.09

PM7_Electron_Affinity_ev 3.062

PM7_Ionization_Energy_ev 11.369

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -7.2155

PM7_Electronigativity_ev 7.2155

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 6.2674178704706875

OPENEYE_Name [(1~{S})-2-[[(1~{R})-2-[[(1~{S})-2-[[2-[[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N)Cc2ccc(cc2)O)NC(=O)C(C)NC(=O)C(Cc3ccc(cc3)O)[NH3+]

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)Cc1ccccc1)C)[NH3+]

InChI 1/C32H38N6O7/c1-19(36-31(44)25(33)15-21-7-11-23(39)12-8-21)30(43)38-27(17-20-5-3-2-4-6-20)32(45)35-18-28(41)37-26(29(34)42)16-22-9-13-24(40)14-10-22/h2-14,19,25-27,39-40H,15-18,33H2,1H3,(H2,34,42)(H,35,45)(H,36,44)(H,37,41)(H,38,43)/p+1/fC32H39N6O7/h33,35-38H,34H2/q+1

InChI_3D 1S/C32H38N6O7/c1-19(36-31(44)25(33)15-21-7-11-23(39)12-8-21)30(43)38-27(17-20-5-3-2-4-6-20)32(45)35-18-28(41)37-26(29(34)42)16-22-9-13-24(40)14-10-22/h2-14,19,25-27,39-40H,15-18,33H2,1H3,(H2,34,42)(H,35,45)(H,36,44)(H,37,41)(H,38,43)/p+1/t19-,25+,26+,27+/m1/s1

AuxInfo 1/1/N:24,1,2,3,4,5,8,9,6,7,12,13,10,11,27,26,25,28,31,14,16,15,18,17,32,29,30,19,20,22,23,21,34,33,35,38,36,37,45,44,39,40,42,43,41/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;s14;s15;s16;s19;s20s26;s21s25;s22s24;s23s27;s20;s32;s21s28;s19s29;s22s30;s23s31;d19;d20;d21;d22;d23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;s37;s38;s44;s45;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3316,8.5079,0;2.5966,8.5079,0;-4.1325,8.24,0;-5.8675,8.24,0;4.3316,9.5131,0;2.5966,9.5131,0;-4.1325,9.2452,0;-5.8675,9.2452,0;0,2.0104,0;3.4641,8.0104,0;-5,7.7425,0;3.4641,10.0208,0;-5,9.7529,0;2.5981,4.5104,0;4.4641,6.0104,0;0,5.0104,0;-1.5,4.8764,0;-4,5.7425,0;-2.5,5.8764,0;0,3.0104,0;3.4641,7.0104,0;-5,6.7425,0;1.732,5.0104,0;3.4641,6.0104,0;0,4.0104,0;-2.5,4.8764,0;-5,5.7425,0;4.9641,5.1444,0;-6,5.7425,0;.866,5.5104,0;3.4641,5.0104,0;-1,4.0104,0;-3.5,4.8764,0;2.5981,3.5104,0;4.9641,6.8764,0;-.866,5.5104,0;-1,5.7425,0;-3.5,6.6085,0;3.4641,11.0208,0;-5,10.7529,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7642,8.2573,0;2.1639,8.2573,0;-3.6999,7.9893,0;-6.3002,7.9893,0;4.7653,9.7618,0;2.1629,9.7618,0;-3.6988,9.4939,0;-6.3012,9.4939,0;-2,5.8764,0;-3,5.8764,0;-2.5,6.3764,0;.5,3.0104,0;-.5,3.0104,0;2.9641,7.0104,0;3.9641,7.0104,0;-5.5,6.7425,0;-4.5,6.7425,0;1.4821,4.5774,0;1.982,5.4434,0;2.9641,6.0104,0;.5,4.0104,0;-2.5,4.3764,0;-5,5.2425,0;4.7141,4.7114,0;5.4641,5.1444,0;-6,6.2425,0;-6,5.2425,0;.866,6.0104,0;3.8971,4.7604,0;-1.25,3.5774,0;-3.75,4.4434,0;3.8971,11.2708,0;-4.567,11.0029,0;-6.5,5.7425,0;

Duplicates CHEMBL5185581_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185581_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185581_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185581_p7.sdf

Formula	C₃₂H₃₉N₆O₇
MW	619.7
InChIKey	PUELGZQCDVYIIV-XESPIATINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.89
logP	1.0759
PSA	227.59
MR	165.798
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.71106
PM7_Total_Energy_ev	-7637.28159
PM7_Electronic_Energy_ev	-84864.42468
PM7_Dipole_Debye	10.03479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.369
PM7_LUMO_Energy_ev	-3.062
PM7_COSMO_Area_square_ang	559.76
PM7_COSMO_Volue_cubic_ang	748.09
PM7_Electron_Affinity_ev	3.062
PM7_Ionization_Energy_ev	11.369
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-7.2155
PM7_Electronigativity_ev	7.2155
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	6.2674178704706875
OPENEYE_Name	[(1~{S})-2-[[(1~{R})-2-[[(1~{S})-2-[[2-[[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N)Cc2ccc(cc2)O)NC(=O)C(C)NC(=O)C(Cc3ccc(cc3)O)[NH3+]
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)Cc1ccccc1)C)[NH3+]
InChI	1/C32H38N6O7/c1-19(36-31(44)25(33)15-21-7-11-23(39)12-8-21)30(43)38-27(17-20-5-3-2-4-6-20)32(45)35-18-28(41)37-26(29(34)42)16-22-9-13-24(40)14-10-22/h2-14,19,25-27,39-40H,15-18,33H2,1H3,(H2,34,42)(H,35,45)(H,36,44)(H,37,41)(H,38,43)/p+1/fC32H39N6O7/h33,35-38H,34H2/q+1
InChI_3D	1S/C32H38N6O7/c1-19(36-31(44)25(33)15-21-7-11-23(39)12-8-21)30(43)38-27(17-20-5-3-2-4-6-20)32(45)35-18-28(41)37-26(29(34)42)16-22-9-13-24(40)14-10-22/h2-14,19,25-27,39-40H,15-18,33H2,1H3,(H2,34,42)(H,35,45)(H,36,44)(H,37,41)(H,38,43)/p+1/t19-,25+,26+,27+/m1/s1
AuxInfo	1/1/N:24,1,2,3,4,5,8,9,6,7,12,13,10,11,27,26,25,28,31,14,16,15,18,17,32,29,30,19,20,22,23,21,34,33,35,38,36,37,45,44,39,40,42,43,41/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;s14;s15;s16;s19;s20s26;s21s25;s22s24;s23s27;s20;s32;s21s28;s19s29;s22s30;s23s31;d19;d20;d21;d22;d23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;s37;s38;s44;s45;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3316,8.5079,0;2.5966,8.5079,0;-4.1325,8.24,0;-5.8675,8.24,0;4.3316,9.5131,0;2.5966,9.5131,0;-4.1325,9.2452,0;-5.8675,9.2452,0;0,2.0104,0;3.4641,8.0104,0;-5,7.7425,0;3.4641,10.0208,0;-5,9.7529,0;2.5981,4.5104,0;4.4641,6.0104,0;0,5.0104,0;-1.5,4.8764,0;-4,5.7425,0;-2.5,5.8764,0;0,3.0104,0;3.4641,7.0104,0;-5,6.7425,0;1.732,5.0104,0;3.4641,6.0104,0;0,4.0104,0;-2.5,4.8764,0;-5,5.7425,0;4.9641,5.1444,0;-6,5.7425,0;.866,5.5104,0;3.4641,5.0104,0;-1,4.0104,0;-3.5,4.8764,0;2.5981,3.5104,0;4.9641,6.8764,0;-.866,5.5104,0;-1,5.7425,0;-3.5,6.6085,0;3.4641,11.0208,0;-5,10.7529,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7642,8.2573,0;2.1639,8.2573,0;-3.6999,7.9893,0;-6.3002,7.9893,0;4.7653,9.7618,0;2.1629,9.7618,0;-3.6988,9.4939,0;-6.3012,9.4939,0;-2,5.8764,0;-3,5.8764,0;-2.5,6.3764,0;.5,3.0104,0;-.5,3.0104,0;2.9641,7.0104,0;3.9641,7.0104,0;-5.5,6.7425,0;-4.5,6.7425,0;1.4821,4.5774,0;1.982,5.4434,0;2.9641,6.0104,0;.5,4.0104,0;-2.5,4.3764,0;-5,5.2425,0;4.7141,4.7114,0;5.4641,5.1444,0;-6,6.2425,0;-6,5.2425,0;.866,6.0104,0;3.8971,4.7604,0;-1.25,3.5774,0;-3.75,4.4434,0;3.8971,11.2708,0;-4.567,11.0029,0;-6.5,5.7425,0;
Duplicates	CHEMBL5185581_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185581_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185581_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185581_p7.sdf