CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106316_p7 (6642)

Formula C₂₄H₂₈N₅O₄

MW 450.52

InChIKey RSQGFXXQWONHKL-WYGXCNGRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 2.4614

PSA 160.39

MR 124.444

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.3781

PM7_Total_Energy_ev -5431.19607

PM7_Electronic_Energy_ev -48255.97633

PM7_Dipole_Debye 19.87836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.803

PM7_LUMO_Energy_ev -3.669

PM7_COSMO_Area_square_ang 461.05

PM7_COSMO_Volue_cubic_ang 566.17

PM7_Electron_Affinity_ev 3.669

PM7_Ionization_Energy_ev 10.803

PM7_Energy_Gap_ev 7.134

PM7_Global_Hardness_ev 3.567

PM7_Global_Softness_ev 0.28034763106251753

PM7_Chemical_Potential_ev -7.236

PM7_Electronigativity_ev 7.236

PM7_Back_Donation_Energy_ev -0.89175

PM7_Electrophilicity_ev 7.339458368376787

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

SMILES C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CNC(=O)C(C)[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)C

InChI 1/C24H27N5O4/c1-16(28-24(25)26)22(31)27-15-21(30)29-20(23(32)33-2)14-19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-7,10-13,16,20H,14-15H2,1-2H3,(H,27,31)(H,29,30)(H4,25,26,28)/p+1/fC24H28N5O4/h27-29H,25-26H2/q+1

InChI_3D 1S/C24H28N5O4/c1-16(28-24(25)26)22(31)27-15-21(30)29-20(23(32)33-2)14-19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-7,10-13,16,20,28H,14-15,25-26H2,1-2H3,(H,27,31)(H,29,30)/t16-,20-/m0/s1

AuxInfo 1/1/N:19,20,3,4,5,6,7,1,2,8,9,10,11,21,22,23,12,13,14,24,15,16,17,18,26,27,28,25,29,30,31,32,33/E:(4,5)(6,7)(10,11)(12,13)(25,26)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;;;s14;s15;s16s19;s17s21;d18s23;s18;s18;s16s22;s15s24;d15;d16;d17;s17s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s27;s27;s28;s29;s25;/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;-1.5,9.8868,0;-4,10.7529,0;1,9.0208,0;-6.5,9.8868,0;-5,11.7529,0;2.5,9.8868,0;0,8.0208,0;-2.5,9.8868,0;-5,10.7529,0;0,9.0208,0;-6,10.7529,0;-6,9.0208,0;-7.5,9.8868,0;-3.5,9.8868,0;-1,9.0208,0;-1,10.7529,0;-3.5,11.6189,0;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;-4.5,11.7529,0;-5.5,11.7529,0;-5,12.2529,0;2.5,10.3868,0;2.5,9.3868,0;3,9.8868,0;-.5,8.0208,0;.5,8.0208,0;-2.5,10.3868,0;-2.5,9.3868,0;-5,10.2529,0;0,9.5208,0;-5.5,9.0208,0;-6.25,8.5878,0;-7.75,9.4538,0;-7.75,10.3198,0;-3.75,9.4538,0;-1.25,8.5878,0;-6.25,11.1859,0;

Duplicates CHEMBL106316_p7;CHEMBL107011_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106316_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106316_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106316_p7.sdf

Formula	C₂₄H₂₈N₅O₄
MW	450.52
InChIKey	RSQGFXXQWONHKL-WYGXCNGRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	2.4614
PSA	160.39
MR	124.444
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.3781
PM7_Total_Energy_ev	-5431.19607
PM7_Electronic_Energy_ev	-48255.97633
PM7_Dipole_Debye	19.87836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.803
PM7_LUMO_Energy_ev	-3.669
PM7_COSMO_Area_square_ang	461.05
PM7_COSMO_Volue_cubic_ang	566.17
PM7_Electron_Affinity_ev	3.669
PM7_Ionization_Energy_ev	10.803
PM7_Energy_Gap_ev	7.134
PM7_Global_Hardness_ev	3.567
PM7_Global_Softness_ev	0.28034763106251753
PM7_Chemical_Potential_ev	-7.236
PM7_Electronigativity_ev	7.236
PM7_Back_Donation_Energy_ev	-0.89175
PM7_Electrophilicity_ev	7.339458368376787
OPENEYE_Name	diaminomethylene-[(1~{S})-2-[[2-[[(1~{S})-2-methoxy-2-oxo-1-[[4-(2-phenylethynyl)phenyl]methyl]ethyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]ammonium
SMILES	C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CNC(=O)C(C)[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)C
InChI	1/C24H27N5O4/c1-16(28-24(25)26)22(31)27-15-21(30)29-20(23(32)33-2)14-19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-7,10-13,16,20H,14-15H2,1-2H3,(H,27,31)(H,29,30)(H4,25,26,28)/p+1/fC24H28N5O4/h27-29H,25-26H2/q+1
InChI_3D	1S/C24H28N5O4/c1-16(28-24(25)26)22(31)27-15-21(30)29-20(23(32)33-2)14-19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-7,10-13,16,20,28H,14-15,25-26H2,1-2H3,(H,27,31)(H,29,30)/t16-,20-/m0/s1
AuxInfo	1/1/N:19,20,3,4,5,6,7,1,2,8,9,10,11,21,22,23,12,13,14,24,15,16,17,18,26,27,28,25,29,30,31,32,33/E:(4,5)(6,7)(10,11)(12,13)(25,26)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;;;s14;s15;s16s19;s17s21;d18s23;s18;s18;s16s22;s15s24;d15;d16;d17;s17s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s27;s27;s28;s29;s25;/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;-1.5,9.8868,0;-4,10.7529,0;1,9.0208,0;-6.5,9.8868,0;-5,11.7529,0;2.5,9.8868,0;0,8.0208,0;-2.5,9.8868,0;-5,10.7529,0;0,9.0208,0;-6,10.7529,0;-6,9.0208,0;-7.5,9.8868,0;-3.5,9.8868,0;-1,9.0208,0;-1,10.7529,0;-3.5,11.6189,0;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;-4.5,11.7529,0;-5.5,11.7529,0;-5,12.2529,0;2.5,10.3868,0;2.5,9.3868,0;3,9.8868,0;-.5,8.0208,0;.5,8.0208,0;-2.5,10.3868,0;-2.5,9.3868,0;-5,10.2529,0;0,9.5208,0;-5.5,9.0208,0;-6.25,8.5878,0;-7.75,9.4538,0;-7.75,10.3198,0;-3.75,9.4538,0;-1.25,8.5878,0;-6.25,11.1859,0;
Duplicates	CHEMBL106316_p7;CHEMBL107011_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106316_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106316_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106316_p7.sdf