CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07546 (7008)

Formula C₂₀H₂₀N₆O₂

MW 376.42

InChIKey BBYRUZKRFAIQSR-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.1266

PSA 97.86

MR 106.452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.18933

PM7_Total_Energy_ev -4432.21842

PM7_Electronic_Energy_ev -36668.23595

PM7_Dipole_Debye 5.2365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.345

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 373.2

PM7_COSMO_Volue_cubic_ang 453.06

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 8.345

PM7_Energy_Gap_ev 7.143

PM7_Global_Hardness_ev 3.5715

PM7_Global_Softness_ev 0.2799944001119978

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -0.892875

PM7_Electrophilicity_ev 3.1900185146297075

OPENEYE_Name 2-[1-[6-[6-(isopropylamino)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetic acid

SMILES c1cc(cc2c1cnn2c3cncc(n3)n4ccc(c4)CC(=O)O)NC(C)C

Canonical_SMILES CC(Nc1ccc2c(c1)n(nc2)c1cncc(n1)n1ccc(c1)CC(=O)O)C

InChI 1/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)

AuxInfo 1/1/N:17,18,1,2,3,8,19,4,5,6,7,9,20,11,10,13,12,14,15,16,21,22,26,23,24,25,27,28/E:(1,2)(27,28)/F:17,18,1,2,3,8,19,4,5,6,7,9,20,11,10,13,12,14,15,16,21,22,26,23,24,25,28,27/E:(1,2)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;;s1s5;s3d9;s4d10;s2d4;d6;s7;;;;s11s16;s17s18;s6d7;d5;s14d15;s8s9s14;s12s15s22;s13s20;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s26;s28;/rC:.868,-.4979,0;;6.8794,3.4835,0;.868,1.5137,0;2.6938,-.3126,0;3.6141,4.1773,0;2.3282,3.0129,0;6.0142,2.9822,0;5.6708,4.5652,0;1.736,-.0013,0;6.667,4.4623,0;1.736,1.0058,0;0,1.0058,0;4.2887,3.4323,0;3.0029,2.2678,0;8.0008,5.9526,0;-2.5966,.4982,0;-2.2346,1.8653,0;7.3339,5.2074,0;-1.732,1.0008,0;2.6371,3.9639,0;3.2858,.5022,0;3.9865,2.4739,0;5.2657,3.6459,0;2.6938,1.3168,0;-.8675,1.5033,0;8.9796,5.7476,0;7.6889,6.9027,0;.8677,-.9979,0;-.4327,-.2506,0;7.3367,3.2815,0;.868,2.0137,0;2.8483,-.7881,0;3.7666,4.6535,0;1.8393,2.9082,0;5.9643,2.4847,0;5.4195,4.9975,0;-2.3454,.066,0;-2.8479,.9305,0;-3.0289,.247,0;-2.6668,1.6141,0;-1.8023,2.1166,0;-2.4858,2.2976,0;6.9613,5.5409,0;7.7065,4.874,0;-1.4808,.5685,0;-.8689,2.0033,0;8.0224,7.2753,0;

Duplicates DB07546

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07546.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07546.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07546.sdf

Formula	C₂₀H₂₀N₆O₂
MW	376.42
InChIKey	BBYRUZKRFAIQSR-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.1266
PSA	97.86
MR	106.452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.18933
PM7_Total_Energy_ev	-4432.21842
PM7_Electronic_Energy_ev	-36668.23595
PM7_Dipole_Debye	5.2365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.345
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	373.2
PM7_COSMO_Volue_cubic_ang	453.06
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	8.345
PM7_Energy_Gap_ev	7.143
PM7_Global_Hardness_ev	3.5715
PM7_Global_Softness_ev	0.2799944001119978
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-0.892875
PM7_Electrophilicity_ev	3.1900185146297075
OPENEYE_Name	2-[1-[6-[6-(isopropylamino)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetic acid
SMILES	c1cc(cc2c1cnn2c3cncc(n3)n4ccc(c4)CC(=O)O)NC(C)C
Canonical_SMILES	CC(Nc1ccc2c(c1)n(nc2)c1cncc(n1)n1ccc(c1)CC(=O)O)C
InChI	1/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)
AuxInfo	1/1/N:17,18,1,2,3,8,19,4,5,6,7,9,20,11,10,13,12,14,15,16,21,22,26,23,24,25,27,28/E:(1,2)(27,28)/F:17,18,1,2,3,8,19,4,5,6,7,9,20,11,10,13,12,14,15,16,21,22,26,23,24,25,28,27/E:(1,2)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;;s1s5;s3d9;s4d10;s2d4;d6;s7;;;;s11s16;s17s18;s6d7;d5;s14d15;s8s9s14;s12s15s22;s13s20;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s26;s28;/rC:.868,-.4979,0;;6.8794,3.4835,0;.868,1.5137,0;2.6938,-.3126,0;3.6141,4.1773,0;2.3282,3.0129,0;6.0142,2.9822,0;5.6708,4.5652,0;1.736,-.0013,0;6.667,4.4623,0;1.736,1.0058,0;0,1.0058,0;4.2887,3.4323,0;3.0029,2.2678,0;8.0008,5.9526,0;-2.5966,.4982,0;-2.2346,1.8653,0;7.3339,5.2074,0;-1.732,1.0008,0;2.6371,3.9639,0;3.2858,.5022,0;3.9865,2.4739,0;5.2657,3.6459,0;2.6938,1.3168,0;-.8675,1.5033,0;8.9796,5.7476,0;7.6889,6.9027,0;.8677,-.9979,0;-.4327,-.2506,0;7.3367,3.2815,0;.868,2.0137,0;2.8483,-.7881,0;3.7666,4.6535,0;1.8393,2.9082,0;5.9643,2.4847,0;5.4195,4.9975,0;-2.3454,.066,0;-2.8479,.9305,0;-3.0289,.247,0;-2.6668,1.6141,0;-1.8023,2.1166,0;-2.4858,2.2976,0;6.9613,5.5409,0;7.7065,4.874,0;-1.4808,.5685,0;-.8689,2.0033,0;8.0224,7.2753,0;
Duplicates	DB07546
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07546.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07546.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07546.sdf