CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187212_m2_s0_t1 (2529109)

Formula C₂₄H₃₅N₆O₆

MW 503.58

InChIKey LHCNPFPLZKZPLV-IGSPCFEPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.53

logP 1.7306

PSA 158.29

MR 135.254

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.69587

PM7_Total_Energy_ev -6297.25205

PM7_Electronic_Energy_ev -61645.51042

PM7_Dipole_Debye 3.9535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.174

PM7_LUMO_Energy_ev -6.713

PM7_COSMO_Area_square_ang 471.02

PM7_COSMO_Volue_cubic_ang 596.39

PM7_Electron_Affinity_ev 6.713

PM7_Ionization_Energy_ev 11.174

PM7_Energy_Gap_ev 4.461

PM7_Global_Hardness_ev 2.2305

PM7_Global_Softness_ev 0.4483299708585519

PM7_Chemical_Potential_ev -8.9435

PM7_Electronigativity_ev 8.9435

PM7_Back_Donation_Energy_ev -0.557625

PM7_Electrophilicity_ev 17.930103620264514

OPENEYE_Name (3~{R})-4-[[(1~{S})-1-[(1~{E})-1-[4-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)-4-oxo-butylidene]tetrazole-1,4-diium-5-yl]-2-methyl-propyl]amino]-3-hydroxy-butanoate

SMILES c1c2c(cc(c1OC)OC)CN(CC2)C(=O)CCC=[N+]3C(=[NH+]N=N3)C(C(C)C)NCC(CC(=O)[O-])O

Canonical_SMILES COc1cc2CN(CCc2cc1OC)C(=O)CC/C=n1/nn[nH]c1[C@H](C(C)C)NC[C@@H](CC(=O)O)O

InChI 1/C24H34N6O6/c1-15(2)23(25-13-18(31)12-22(33)34)24-26-27-28-30(24)8-5-6-21(32)29-9-7-16-10-19(35-3)20(36-4)11-17(16)14-29/h8,10-11,15,18,23,25,31H,5-7,9,12-14H2,1-4H3/p+1/fC24H35N6O6/h26H/q+1

InChI_3D 1S/C24H36N6O6/c1-15(2)23(25-13-18(31)12-22(33)34)24-26-27-28-30(24)8-5-6-21(32)29-9-7-16-10-19(35-3)20(36-4)11-17(16)14-29/h8,10-11,15,18,23,25-26,31H,5-7,9,12-14H2,1-4H3,(H,33,34)/b30-8+/t18-,23+/m1/s1

AuxInfo 1/1/N:13,14,15,16,19,17,10,20,12,1,2,18,21,11,23,3,4,24,5,6,8,9,22,7,30,25,26,27,28,29,34,32,31,33,35,36/E:(1,2)(33,34)/F:m/E:m/CRV:30+1,34-1/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;s3;s4;s10;;;;;s8;s9;s17;s19;;s7;s13s14s22;s18s21;d7;s25;d26;s8s11s12;s7w20s27;s21s22;d9;d8;s9;s24;s5s15;s6s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s23;s24;s30;s34;s25;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;3.4049,5.9967,0;4.3535,1.4968,0;4.7485,11.2046,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.5641,6.5779,0;5.6472,7.9897,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.3588,2.4968,0;4.4333,10.2556,0;4.3642,3.4967,0;4.3695,4.4967,0;3.8031,8.3575,0;4.1523,6.661,0;4.8997,7.3253,0;4.1182,9.3065,0;2.4287,6.2139,0;1.922,5.35,0;2.5854,4.5995,0;3.4848,1.0014,0;3.5061,5.0013,0;3.488,7.4084,0;4.0841,11.9521,0;5.2168,.9922,0;5.7279,11.4062,0;3.1692,9.6216,0;-.8653,-.5013,0;-.8675,1.5063,0;.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;5.1904,6.2457,0;5.9378,6.9101,0;5.8963,6.2042,0;5.9793,7.616,0;5.315,8.3634,0;6.0209,8.3218,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;4.8588,2.4941,0;3.8588,2.4994,0;3.9588,10.4131,0;4.9079,10.098,0;4.8641,3.4941,0;3.8642,3.4994,0;4.8038,4.7444,0;4.2776,8.1999,0;3.3286,8.515,0;4.4845,6.2873,0;4.5676,7.699,0;4.5927,9.149,0;2.9982,7.3076,0;3.0684,10.1114,0;2.2291,6.6723,0;

Duplicates CHEMBL5187212_m2_s0_t1;CHEMBL5221999_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187212_m2_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187212_m2_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187212_m2_s0_t1.sdf

Formula	C₂₄H₃₅N₆O₆
MW	503.58
InChIKey	LHCNPFPLZKZPLV-IGSPCFEPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.53
logP	1.7306
PSA	158.29
MR	135.254
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.69587
PM7_Total_Energy_ev	-6297.25205
PM7_Electronic_Energy_ev	-61645.51042
PM7_Dipole_Debye	3.9535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.174
PM7_LUMO_Energy_ev	-6.713
PM7_COSMO_Area_square_ang	471.02
PM7_COSMO_Volue_cubic_ang	596.39
PM7_Electron_Affinity_ev	6.713
PM7_Ionization_Energy_ev	11.174
PM7_Energy_Gap_ev	4.461
PM7_Global_Hardness_ev	2.2305
PM7_Global_Softness_ev	0.4483299708585519
PM7_Chemical_Potential_ev	-8.9435
PM7_Electronigativity_ev	8.9435
PM7_Back_Donation_Energy_ev	-0.557625
PM7_Electrophilicity_ev	17.930103620264514
OPENEYE_Name	(3~{R})-4-[[(1~{S})-1-[(1~{E})-1-[4-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)-4-oxo-butylidene]tetrazole-1,4-diium-5-yl]-2-methyl-propyl]amino]-3-hydroxy-butanoate
SMILES	c1c2c(cc(c1OC)OC)CN(CC2)C(=O)CCC=[N+]3C(=[NH+]N=N3)C(C(C)C)NCC(CC(=O)[O-])O
Canonical_SMILES	COc1cc2CN(CCc2cc1OC)C(=O)CC/C=n1/nn[nH]c1[C@H](C(C)C)NC[C@@H](CC(=O)O)O
InChI	1/C24H34N6O6/c1-15(2)23(25-13-18(31)12-22(33)34)24-26-27-28-30(24)8-5-6-21(32)29-9-7-16-10-19(35-3)20(36-4)11-17(16)14-29/h8,10-11,15,18,23,25,31H,5-7,9,12-14H2,1-4H3/p+1/fC24H35N6O6/h26H/q+1
InChI_3D	1S/C24H36N6O6/c1-15(2)23(25-13-18(31)12-22(33)34)24-26-27-28-30(24)8-5-6-21(32)29-9-7-16-10-19(35-3)20(36-4)11-17(16)14-29/h8,10-11,15,18,23,25-26,31H,5-7,9,12-14H2,1-4H3,(H,33,34)/b30-8+/t18-,23+/m1/s1
AuxInfo	1/1/N:13,14,15,16,19,17,10,20,12,1,2,18,21,11,23,3,4,24,5,6,8,9,22,7,30,25,26,27,28,29,34,32,31,33,35,36/E:(1,2)(33,34)/F:m/E:m/CRV:30+1,34-1/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;s3;s4;s10;;;;;s8;s9;s17;s19;;s7;s13s14s22;s18s21;d7;s25;d26;s8s11s12;s7w20s27;s21s22;d9;d8;s9;s24;s5s15;s6s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s23;s24;s30;s34;s25;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;3.4049,5.9967,0;4.3535,1.4968,0;4.7485,11.2046,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.5641,6.5779,0;5.6472,7.9897,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.3588,2.4968,0;4.4333,10.2556,0;4.3642,3.4967,0;4.3695,4.4967,0;3.8031,8.3575,0;4.1523,6.661,0;4.8997,7.3253,0;4.1182,9.3065,0;2.4287,6.2139,0;1.922,5.35,0;2.5854,4.5995,0;3.4848,1.0014,0;3.5061,5.0013,0;3.488,7.4084,0;4.0841,11.9521,0;5.2168,.9922,0;5.7279,11.4062,0;3.1692,9.6216,0;-.8653,-.5013,0;-.8675,1.5063,0;.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;5.1904,6.2457,0;5.9378,6.9101,0;5.8963,6.2042,0;5.9793,7.616,0;5.315,8.3634,0;6.0209,8.3218,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;4.8588,2.4941,0;3.8588,2.4994,0;3.9588,10.4131,0;4.9079,10.098,0;4.8641,3.4941,0;3.8642,3.4994,0;4.8038,4.7444,0;4.2776,8.1999,0;3.3286,8.515,0;4.4845,6.2873,0;4.5676,7.699,0;4.5927,9.149,0;2.9982,7.3076,0;3.0684,10.1114,0;2.2291,6.6723,0;
Duplicates	CHEMBL5187212_m2_s0_t1;CHEMBL5221999_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187212_m2_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187212_m2_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187212_m2_s0_t1.sdf