CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185958_m2_s0_t1 (2527778)

Formula C₂₀H₂₇N₆O₄

MW 415.47

InChIKey UDHURZZAYIFPDF-NDBDGUSTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 1.0773

PSA 139.83

MR 112.656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.11785

PM7_Total_Energy_ev -5107.86769

PM7_Electronic_Energy_ev -45914.89459

PM7_Dipole_Debye 7.78211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.01

PM7_LUMO_Energy_ev -6.705

PM7_COSMO_Area_square_ang 396.04

PM7_COSMO_Volue_cubic_ang 485.93

PM7_Electron_Affinity_ev 6.705

PM7_Ionization_Energy_ev 12.01

PM7_Energy_Gap_ev 5.305

PM7_Global_Hardness_ev 2.6525

PM7_Global_Softness_ev 0.3770028275212064

PM7_Chemical_Potential_ev -9.3575

PM7_Electronigativity_ev 9.3575

PM7_Back_Donation_Energy_ev -0.663125

PM7_Electrophilicity_ev 16.50571277097078

OPENEYE_Name (3~{R})-4-[[(1~{S})-1-[(1~{E})-1-[4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-4-oxo-butylidene]tetrazole-1,4-diium-5-yl]ethyl]amino]-3-hydroxy-butanoate

SMILES c1ccc2c(c1)CCN(C2)C(=O)CCC=[N+]3C(=[NH+]N=N3)C(C)NCC(CC(=O)[O-])O

Canonical_SMILES O[C@H](CC(=O)O)CN[C@H](c1[nH]nn/n/1=C/CCC(=O)N1CCc2c(C1)cccc2)C

InChI 1/C20H26N6O4/c1-14(21-12-17(27)11-19(29)30)20-22-23-24-26(20)9-4-7-18(28)25-10-8-15-5-2-3-6-16(15)13-25/h2-3,5-6,9,14,17,21,27H,4,7-8,10-13H2,1H3/p+1/fC20H27N6O4/h22H/q+1

InChI_3D 1S/C20H28N6O4/c1-14(21-12-17(27)11-19(29)30)20-22-23-24-26(20)9-4-7-18(28)25-10-8-15-5-2-3-6-16(15)13-25/h2-3,5-6,9,14,17,21-22,27H,4,7-8,10-13H2,1H3,(H,29,30)/b26-9+/t14-,17+/m0/s1

AuxInfo 1/1/N:13,1,2,16,3,4,14,10,17,12,15,18,11,19,5,6,20,8,9,7,26,21,22,23,24,25,30,28,27,29/E:(29,30)/F:m/E:m/CRV:26+1,30-1/rA:57cCCCCCCCCCCCCCCCCCCCCN+NNNN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s6;s10;;s8;s9;s14;s16;;s7s13;s15s18;d7;s21;d22;s8s11s12;s7w17s23;s18s19;d9;d8;s9;s20;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s20;s26;s30;s21;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;8.7248,.0683,0;4.3535,1.4968,0;13.0755,-3.8857,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;8.0982,-1.8473,0;5.2168,.9922,0;12.1264,-3.5705,0;6.0802,.4875,0;6.9435,-.0171,0;10.2283,-2.9403,0;9.0776,-1.6457,0;11.1774,-3.2554,0;9.401,.8051,0;8.9062,1.6759,0;7.9245,1.4767,0;3.4848,1.0014,0;7.8122,.4783,0;9.2793,-2.6252,0;13.8229,-3.2213,0;4.3588,2.4968,0;13.2771,-4.8651,0;11.4925,-2.3064,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;7.9974,-1.3576,0;8.199,-2.3371,0;7.6084,-1.9481,0;5.4691,1.4238,0;4.9645,.5605,0;12.284,-3.096,0;11.9688,-4.0451,0;6.3325,.9192,0;5.8279,.0559,0;6.9409,-.5171,0;10.3859,-2.4658,0;10.0707,-3.4148,0;9.5674,-1.5449,0;11.0198,-3.7299,0;8.9055,-2.9573,0;11.9822,-2.2056,0;9.8978,.7488,0;

Duplicates CHEMBL5185958_m2_s0_t1;CHEMBL5221957_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185958_m2_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185958_m2_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185958_m2_s0_t1.sdf

Formula	C₂₀H₂₇N₆O₄
MW	415.47
InChIKey	UDHURZZAYIFPDF-NDBDGUSTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	1.0773
PSA	139.83
MR	112.656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.11785
PM7_Total_Energy_ev	-5107.86769
PM7_Electronic_Energy_ev	-45914.89459
PM7_Dipole_Debye	7.78211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.01
PM7_LUMO_Energy_ev	-6.705
PM7_COSMO_Area_square_ang	396.04
PM7_COSMO_Volue_cubic_ang	485.93
PM7_Electron_Affinity_ev	6.705
PM7_Ionization_Energy_ev	12.01
PM7_Energy_Gap_ev	5.305
PM7_Global_Hardness_ev	2.6525
PM7_Global_Softness_ev	0.3770028275212064
PM7_Chemical_Potential_ev	-9.3575
PM7_Electronigativity_ev	9.3575
PM7_Back_Donation_Energy_ev	-0.663125
PM7_Electrophilicity_ev	16.50571277097078
OPENEYE_Name	(3~{R})-4-[[(1~{S})-1-[(1~{E})-1-[4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-4-oxo-butylidene]tetrazole-1,4-diium-5-yl]ethyl]amino]-3-hydroxy-butanoate
SMILES	c1ccc2c(c1)CCN(C2)C(=O)CCC=[N+]3C(=[NH+]N=N3)C(C)NCC(CC(=O)[O-])O
Canonical_SMILES	O[C@H](CC(=O)O)CN[C@H](c1[nH]nn/n/1=C/CCC(=O)N1CCc2c(C1)cccc2)C
InChI	1/C20H26N6O4/c1-14(21-12-17(27)11-19(29)30)20-22-23-24-26(20)9-4-7-18(28)25-10-8-15-5-2-3-6-16(15)13-25/h2-3,5-6,9,14,17,21,27H,4,7-8,10-13H2,1H3/p+1/fC20H27N6O4/h22H/q+1
InChI_3D	1S/C20H28N6O4/c1-14(21-12-17(27)11-19(29)30)20-22-23-24-26(20)9-4-7-18(28)25-10-8-15-5-2-3-6-16(15)13-25/h2-3,5-6,9,14,17,21-22,27H,4,7-8,10-13H2,1H3,(H,29,30)/b26-9+/t14-,17+/m0/s1
AuxInfo	1/1/N:13,1,2,16,3,4,14,10,17,12,15,18,11,19,5,6,20,8,9,7,26,21,22,23,24,25,30,28,27,29/E:(29,30)/F:m/E:m/CRV:26+1,30-1/rA:57cCCCCCCCCCCCCCCCCCCCCN+NNNN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s6;s10;;s8;s9;s14;s16;;s7s13;s15s18;d7;s21;d22;s8s11s12;s7w17s23;s18s19;d9;d8;s9;s20;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s20;s26;s30;s21;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;8.7248,.0683,0;4.3535,1.4968,0;13.0755,-3.8857,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;8.0982,-1.8473,0;5.2168,.9922,0;12.1264,-3.5705,0;6.0802,.4875,0;6.9435,-.0171,0;10.2283,-2.9403,0;9.0776,-1.6457,0;11.1774,-3.2554,0;9.401,.8051,0;8.9062,1.6759,0;7.9245,1.4767,0;3.4848,1.0014,0;7.8122,.4783,0;9.2793,-2.6252,0;13.8229,-3.2213,0;4.3588,2.4968,0;13.2771,-4.8651,0;11.4925,-2.3064,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;7.9974,-1.3576,0;8.199,-2.3371,0;7.6084,-1.9481,0;5.4691,1.4238,0;4.9645,.5605,0;12.284,-3.096,0;11.9688,-4.0451,0;6.3325,.9192,0;5.8279,.0559,0;6.9409,-.5171,0;10.3859,-2.4658,0;10.0707,-3.4148,0;9.5674,-1.5449,0;11.0198,-3.7299,0;8.9055,-2.9573,0;11.9822,-2.2056,0;9.8978,.7488,0;
Duplicates	CHEMBL5185958_m2_s0_t1;CHEMBL5221957_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185958_m2_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185958_m2_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185958_m2_s0_t1.sdf