CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104564_p7 (4745)

Formula C₂₆H₃₁N₆O₅

MW 507.57

InChIKey IAIDIPODDXKNFK-WHPKXYSYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.48

logP 2.4073

PSA 203.48

MR 136.965

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.61909

PM7_Total_Energy_ev -6199.78028

PM7_Electronic_Energy_ev -58899.77693

PM7_Dipole_Debye 8.83147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.335

PM7_LUMO_Energy_ev -3.332

PM7_COSMO_Area_square_ang 503.57

PM7_COSMO_Volue_cubic_ang 626.66

PM7_Electron_Affinity_ev 3.332

PM7_Ionization_Energy_ev 11.335

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -7.3335

PM7_Electronigativity_ev 7.3335

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 6.720007778333125

OPENEYE_Name [(1~{R})-4-amino-1-[[2-[[(1~{S})-2-methoxy-2-oxo-1-[[4-(2-phenylethynyl)phenyl]methyl]ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]-(diaminomethylene)ammonium

SMILES C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CNC(=O)C(CCC(=O)N)[NH+]=C(N)N)c2ccccc2

Canonical_SMILES COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)CNC(=O)[C@H]([NH]=C(N)N)CCC(=O)N

InChI 1/C26H30N6O5/c1-37-25(36)21(15-19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17)31-23(34)16-30-24(35)20(32-26(28)29)13-14-22(27)33/h2-6,9-12,20-21H,13-16H2,1H3,(H2,27,33)(H,30,35)(H,31,34)(H4,28,29,32)/p+1/fC26H31N6O5/h30-32H,27-29H2/q+1

InChI_3D 1S/C26H31N6O5/c1-37-25(36)21(15-19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17)31-23(34)16-30-24(35)20(32-26(28)29)13-14-22(27)33/h2-6,9-12,20-21,32H,13-16,28-29H2,1H3,(H2,27,33)(H,30,35)(H,31,34)/t20-,21+/m1/s1

AuxInfo 1/1/N:20,3,4,5,6,7,1,2,8,9,10,11,24,22,21,23,12,13,14,25,26,15,16,17,18,19,28,29,30,31,32,27,33,34,35,36,37/E:(3,4)(5,6)(9,10)(11,12)(28,29)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;;;s14;s15;s16;s22;s17s24;s18s21;d19s25;s15;s19;s19;s17s23;s16s26;d15;d16;d17;d18;s18s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s29;s29;s30;s30;s31;s32;s27;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;3,14.0208,0;-.866,10.5208,0;0,13.0208,0;1,9.0208,0;-1.5,14.8868,0;2.5,9.8868,0;0,8.0208,0;2,14.0208,0;-.866,11.5208,0;1,14.0208,0;0,14.0208,0;0,9.0208,0;-1,14.0208,0;3.5,13.1548,0;-2.5,14.8868,0;-1,15.7529,0;-.866,12.5208,0;0,10.0208,0;3.5,14.8868,0;-1.7321,10.0208,0;.866,12.5208,0;1.5,8.1548,0;1.5,9.8868,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;2.5,10.3868,0;2.5,9.3868,0;3,9.8868,0;-.5,8.0208,0;.5,8.0208,0;2,14.5208,0;2,13.5208,0;-1.366,11.5208,0;-.366,11.5208,0;1,14.5208,0;1,13.5208,0;0,14.5208,0;-.5,9.0208,0;3.25,12.7218,0;4,13.1548,0;-2.75,14.4538,0;-2.75,15.3198,0;-1.25,16.1859,0;-.5,15.7529,0;-1.299,12.7708,0;.433,10.2708,0;-1.25,13.5878,0;

Duplicates CHEMBL104564_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104564_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104564_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104564_p7.sdf

Formula	C₂₆H₃₁N₆O₅
MW	507.57
InChIKey	IAIDIPODDXKNFK-WHPKXYSYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.48
logP	2.4073
PSA	203.48
MR	136.965
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.61909
PM7_Total_Energy_ev	-6199.78028
PM7_Electronic_Energy_ev	-58899.77693
PM7_Dipole_Debye	8.83147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.335
PM7_LUMO_Energy_ev	-3.332
PM7_COSMO_Area_square_ang	503.57
PM7_COSMO_Volue_cubic_ang	626.66
PM7_Electron_Affinity_ev	3.332
PM7_Ionization_Energy_ev	11.335
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-7.3335
PM7_Electronigativity_ev	7.3335
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	6.720007778333125
OPENEYE_Name	[(1~{R})-4-amino-1-[[2-[[(1~{S})-2-methoxy-2-oxo-1-[[4-(2-phenylethynyl)phenyl]methyl]ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]-(diaminomethylene)ammonium
SMILES	C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CNC(=O)C(CCC(=O)N)[NH+]=C(N)N)c2ccccc2
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)CNC(=O)[C@H]([NH]=C(N)N)CCC(=O)N
InChI	1/C26H30N6O5/c1-37-25(36)21(15-19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17)31-23(34)16-30-24(35)20(32-26(28)29)13-14-22(27)33/h2-6,9-12,20-21H,13-16H2,1H3,(H2,27,33)(H,30,35)(H,31,34)(H4,28,29,32)/p+1/fC26H31N6O5/h30-32H,27-29H2/q+1
InChI_3D	1S/C26H31N6O5/c1-37-25(36)21(15-19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17)31-23(34)16-30-24(35)20(32-26(28)29)13-14-22(27)33/h2-6,9-12,20-21,32H,13-16,28-29H2,1H3,(H2,27,33)(H,30,35)(H,31,34)/t20-,21+/m1/s1
AuxInfo	1/1/N:20,3,4,5,6,7,1,2,8,9,10,11,24,22,21,23,12,13,14,25,26,15,16,17,18,19,28,29,30,31,32,27,33,34,35,36,37/E:(3,4)(5,6)(9,10)(11,12)(28,29)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;;;s14;s15;s16;s22;s17s24;s18s21;d19s25;s15;s19;s19;s17s23;s16s26;d15;d16;d17;d18;s18s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s29;s29;s30;s30;s31;s32;s27;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;3,14.0208,0;-.866,10.5208,0;0,13.0208,0;1,9.0208,0;-1.5,14.8868,0;2.5,9.8868,0;0,8.0208,0;2,14.0208,0;-.866,11.5208,0;1,14.0208,0;0,14.0208,0;0,9.0208,0;-1,14.0208,0;3.5,13.1548,0;-2.5,14.8868,0;-1,15.7529,0;-.866,12.5208,0;0,10.0208,0;3.5,14.8868,0;-1.7321,10.0208,0;.866,12.5208,0;1.5,8.1548,0;1.5,9.8868,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;2.5,10.3868,0;2.5,9.3868,0;3,9.8868,0;-.5,8.0208,0;.5,8.0208,0;2,14.5208,0;2,13.5208,0;-1.366,11.5208,0;-.366,11.5208,0;1,14.5208,0;1,13.5208,0;0,14.5208,0;-.5,9.0208,0;3.25,12.7218,0;4,13.1548,0;-2.75,14.4538,0;-2.75,15.3198,0;-1.25,16.1859,0;-.5,15.7529,0;-1.299,12.7708,0;.433,10.2708,0;-1.25,13.5878,0;
Duplicates	CHEMBL104564_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104564_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104564_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104564_p7.sdf