CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191747_m2_s0_t1 (2534086)

Formula C₂₄H₃₃N₆O₆

MW 501.56

InChIKey YKQQPHQGRMTVKR-LSJDDXQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 73

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 3.15

logP 1.4846

PSA 158.29

MR 133.14

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.60113

PM7_Total_Energy_ev -6269.32186

PM7_Electronic_Energy_ev -61380.44338

PM7_Dipole_Debye 3.38447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.619

PM7_LUMO_Energy_ev -6.404

PM7_COSMO_Area_square_ang 459.96

PM7_COSMO_Volue_cubic_ang 582.63

PM7_Electron_Affinity_ev 6.404

PM7_Ionization_Energy_ev 10.619

PM7_Energy_Gap_ev 4.215

PM7_Global_Hardness_ev 2.1075

PM7_Global_Softness_ev 0.4744958481613286

PM7_Chemical_Potential_ev -8.5115

PM7_Electronigativity_ev 8.5115

PM7_Back_Donation_Energy_ev -0.526875

PM7_Electrophilicity_ev 17.187575860023724

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

SMILES c1c2c(cc(c1OC)OC)CN(CC2)C(=O)CCC=[N+]3C(=[NH+]N=N3)C(C4CC4)NCC(CC(=O)[O-])O

Canonical_SMILES COc1cc2CN(CCc2cc1OC)C(=O)CC/C=n1/nn[nH]c1[C@H](C1CC1)NC[C@@H](CC(=O)O)O

InChI 1/C24H32N6O6/c1-35-19-10-16-7-9-29(14-17(16)11-20(19)36-2)21(32)4-3-8-30-24(26-27-28-30)23(15-5-6-15)25-13-18(31)12-22(33)34/h8,10-11,15,18,23,25,31H,3-7,9,12-14H2,1-2H3/p+1/fC24H33N6O6/h26H/q+1

InChI_3D 1S/C24H34N6O6/c1-35-19-10-16-7-9-29(14-17(16)11-20(19)36-2)21(32)4-3-8-30-24(26-27-28-30)23(15-5-6-15)25-13-18(31)12-22(33)34/h8,10-11,15,18,23,25-26,31H,3-7,9,12-14H2,1-2H3,(H,33,34)/b30-8+/t18-,23+/m1/s1

AuxInfo 1/1/N:16,17,20,18,12,13,10,21,14,1,2,19,22,11,15,3,4,24,5,6,8,9,23,7,30,25,26,27,28,29,34,32,31,33,35,36/E:(5,6)(33,34)/F:m/E:m/CRV:30+1,34-1/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;s3;s4;;s12;s10;s12s13;;;s8;s9;s18;s20;;s7s15;s19s22;d7;s25;d26;s8s11s14;s7w21s27;s22s23;d9;d8;s9;s24;s5s16;s6s17;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;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;8.7248,.0683,0;4.3535,1.4968,0;12.5632,-3.6992,0;2.6039,-.5053,0;2.6125,1.5125,0;8.3482,-2.9952,0;9.132,-3.6162,0;3.4805,-.0073,0;9.2792,-2.6252,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;11.8989,-2.9518,0;6.0802,.4875,0;6.9435,-.0171,0;10.5702,-1.4569,0;8.9264,-.9111,0;11.2346,-2.2044,0;9.401,.8051,0;8.9062,1.6758,0;7.9245,1.4767,0;3.4848,1.0014,0;7.8122,.4783,0;9.9059,-.7095,0;12.2481,-4.6483,0;4.3588,2.4968,0;13.5427,-3.4976,0;10.4871,-2.8687,0;-.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;7.9745,-3.3274,0;8.0858,-2.5696,0;9.6064,-3.7743,0;8.8941,-4.056,0;3.9733,.077,0;3.6487,-.4782,0;9.7791,-2.6113,0;-.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;5.4691,1.4238,0;4.9645,.5605,0;11.5252,-3.284,0;12.2726,-2.6196,0;6.3325,.9192,0;5.8279,.0559,0;6.9409,-.5171,0;10.1965,-1.7891,0;10.9439,-1.1248,0;8.4367,-1.0119,0;11.6083,-1.8722,0;10.0634,-.235,0;10.5879,-3.3584,0;9.8978,.7488,0;

Duplicates CHEMBL5191747_m2_s0_t1;CHEMBL5222421_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191747_m2_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191747_m2_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191747_m2_s0_t1.sdf

Formula	C₂₄H₃₃N₆O₆
MW	501.56
InChIKey	YKQQPHQGRMTVKR-LSJDDXQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	73
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	3.15
logP	1.4846
PSA	158.29
MR	133.14
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.60113
PM7_Total_Energy_ev	-6269.32186
PM7_Electronic_Energy_ev	-61380.44338
PM7_Dipole_Debye	3.38447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.619
PM7_LUMO_Energy_ev	-6.404
PM7_COSMO_Area_square_ang	459.96
PM7_COSMO_Volue_cubic_ang	582.63
PM7_Electron_Affinity_ev	6.404
PM7_Ionization_Energy_ev	10.619
PM7_Energy_Gap_ev	4.215
PM7_Global_Hardness_ev	2.1075
PM7_Global_Softness_ev	0.4744958481613286
PM7_Chemical_Potential_ev	-8.5115
PM7_Electronigativity_ev	8.5115
PM7_Back_Donation_Energy_ev	-0.526875
PM7_Electrophilicity_ev	17.187575860023724
OPENEYE_Name	(3~{R})-4-[[(~{S})-cyclopropyl-[(1~{E})-1-[4-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)-4-oxo-butylidene]tetrazole-1,4-diium-5-yl]methyl]amino]-3-hydroxy-butanoate
SMILES	c1c2c(cc(c1OC)OC)CN(CC2)C(=O)CCC=[N+]3C(=[NH+]N=N3)C(C4CC4)NCC(CC(=O)[O-])O
Canonical_SMILES	COc1cc2CN(CCc2cc1OC)C(=O)CC/C=n1/nn[nH]c1[C@H](C1CC1)NC[C@@H](CC(=O)O)O
InChI	1/C24H32N6O6/c1-35-19-10-16-7-9-29(14-17(16)11-20(19)36-2)21(32)4-3-8-30-24(26-27-28-30)23(15-5-6-15)25-13-18(31)12-22(33)34/h8,10-11,15,18,23,25,31H,3-7,9,12-14H2,1-2H3/p+1/fC24H33N6O6/h26H/q+1
InChI_3D	1S/C24H34N6O6/c1-35-19-10-16-7-9-29(14-17(16)11-20(19)36-2)21(32)4-3-8-30-24(26-27-28-30)23(15-5-6-15)25-13-18(31)12-22(33)34/h8,10-11,15,18,23,25-26,31H,3-7,9,12-14H2,1-2H3,(H,33,34)/b30-8+/t18-,23+/m1/s1
AuxInfo	1/1/N:16,17,20,18,12,13,10,21,14,1,2,19,22,11,15,3,4,24,5,6,8,9,23,7,30,25,26,27,28,29,34,32,31,33,35,36/E:(5,6)(33,34)/F:m/E:m/CRV:30+1,34-1/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;s3;s4;;s12;s10;s12s13;;;s8;s9;s18;s20;;s7s15;s19s22;d7;s25;d26;s8s11s14;s7w21s27;s22s23;d9;d8;s9;s24;s5s16;s6s17;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;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;8.7248,.0683,0;4.3535,1.4968,0;12.5632,-3.6992,0;2.6039,-.5053,0;2.6125,1.5125,0;8.3482,-2.9952,0;9.132,-3.6162,0;3.4805,-.0073,0;9.2792,-2.6252,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;11.8989,-2.9518,0;6.0802,.4875,0;6.9435,-.0171,0;10.5702,-1.4569,0;8.9264,-.9111,0;11.2346,-2.2044,0;9.401,.8051,0;8.9062,1.6758,0;7.9245,1.4767,0;3.4848,1.0014,0;7.8122,.4783,0;9.9059,-.7095,0;12.2481,-4.6483,0;4.3588,2.4968,0;13.5427,-3.4976,0;10.4871,-2.8687,0;-.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;7.9745,-3.3274,0;8.0858,-2.5696,0;9.6064,-3.7743,0;8.8941,-4.056,0;3.9733,.077,0;3.6487,-.4782,0;9.7791,-2.6113,0;-.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;5.4691,1.4238,0;4.9645,.5605,0;11.5252,-3.284,0;12.2726,-2.6196,0;6.3325,.9192,0;5.8279,.0559,0;6.9409,-.5171,0;10.1965,-1.7891,0;10.9439,-1.1248,0;8.4367,-1.0119,0;11.6083,-1.8722,0;10.0634,-.235,0;10.5879,-3.3584,0;9.8978,.7488,0;
Duplicates	CHEMBL5191747_m2_s0_t1;CHEMBL5222421_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191747_m2_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191747_m2_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191747_m2_s0_t1.sdf