CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15078_p7 (12220)

Formula C₂₃H₂₇N₆O₃S

MW 467.56

InChIKey HNLRRJSKGXOYNO-NUCVCVKRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.6505

PSA 136.45

MR 137.297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.77731

PM7_Total_Energy_ev -5361.26827

PM7_Electronic_Energy_ev -49723.42306

PM7_Dipole_Debye 6.11441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.516

PM7_LUMO_Energy_ev -3.653

PM7_COSMO_Area_square_ang 451.53

PM7_COSMO_Volue_cubic_ang 545.8

PM7_Electron_Affinity_ev 3.653

PM7_Ionization_Energy_ev 10.516

PM7_Energy_Gap_ev 6.863

PM7_Global_Hardness_ev 3.4315

PM7_Global_Softness_ev 0.29141774734081305

PM7_Chemical_Potential_ev -7.0845

PM7_Electronigativity_ev 7.0845

PM7_Back_Donation_Energy_ev -0.857875

PM7_Electrophilicity_ev 7.313148805187236

OPENEYE_Name (4~{R})-4-[[4-amino-6-(methoxymethyl)-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-4-ium-2-one

SMILES c1c2cc(sc2c(cc1C)OC)c3c(c(n4c3c(ncn4)N)C[NH+]5CC(=O)NCC5)COC

Canonical_SMILES COCc1c(C[N@H+]2CCNC(=O)C2)n2c(c1c1cc3c(s1)c(OC)cc(c3)C)c(N)ncn2

InChI 1/C23H26N6O3S/c1-13-6-14-8-18(33-22(14)17(7-13)32-3)20-15(11-31-2)16(9-28-5-4-25-19(30)10-28)29-21(20)23(24)26-12-27-29/h6-8,12H,4-5,9-11H2,1-3H3,(H,25,30)(H2,24,26,27)/p+1/fC23H27N6O3S/h25,28H,24H2/q+1

InChI_3D 1S/C23H26N6O3S/c1-13-6-14-8-18(33-22(14)17(7-13)32-3)20-15(11-31-2)16(9-28-5-4-25-19(30)10-28)29-21(20)23(24)26-12-27-29/h6-8,12H,4-5,9-11H2,1-3H3,(H,25,30)(H2,24,26,27)/p+1

AuxInfo 1/1/N:19,21,20,17,18,1,3,2,23,16,22,13,6,4,7,12,8,10,15,5,11,9,14,29,27,25,24,28,26,30,32,31,33/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1d3;s5;s3;s4d8;d2s5;d5;d7;;s11;;s15;;s17;s6;;;s7;s12;d13;s13d14;s11s12s24;s15s17;s16s18s23;s14;d15;s8s20;s21s22;s9s10;s1;s2;s3;s13;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s29;s29;s28;/rC:4.7011,4.2583,0;3.9607,2.5791,0;3.5393,5.5484,0;3.9606,3.5862,0;2.6938,1.3168,0;4.4959,5.2376,0;3.2858,.5022,0;2.7879,4.8799,0;3.0029,3.8974,0;3.0029,2.2678,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;2.1705,-4.0029,0;2.5488,-3.0717,0;3.7777,-4.6559,0;4.156,-3.7247,0;5.24,5.9057,0;1.6289,6.167,0;6.2858,.5024,0;4.2858,.5023,0;3.0028,-1.2637,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;2.7868,-4.7904,0;3.5435,-2.928,0;.868,2.5137,0;1.1801,-4.1414,0;1.8369,5.1889,0;5.2858,.5023,0;2.411,3.0826,0;5.1767,4.1041,0;4.3652,2.2852,0;3.4368,6.0378,0;-.4327,-.2506,0;2.0598,-2.9677,0;2.5653,-2.572,0;4.2664,-4.7613,0;3.7583,-5.1555,0;4.4927,-3.3551,0;4.579,-3.9913,0;5.574,5.5337,0;4.9059,6.2778,0;5.612,6.2398,0;2.118,6.271,0;1.1399,6.063,0;1.525,6.6561,0;6.2858,.0024,0;6.2858,1.0024,0;6.7858,.5024,0;4.2858,1.0023,0;4.2858,.0023,0;3.4783,-1.1092,0;2.5272,-1.4182,0;2.5985,-5.2536,0;.435,2.7637,0;1.301,2.7637,0;3.9859,-2.695,0;

Duplicates DB15078_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15078_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15078_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15078_p7.sdf

Formula	C₂₃H₂₇N₆O₃S
MW	467.56
InChIKey	HNLRRJSKGXOYNO-NUCVCVKRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.6505
PSA	136.45
MR	137.297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.77731
PM7_Total_Energy_ev	-5361.26827
PM7_Electronic_Energy_ev	-49723.42306
PM7_Dipole_Debye	6.11441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.516
PM7_LUMO_Energy_ev	-3.653
PM7_COSMO_Area_square_ang	451.53
PM7_COSMO_Volue_cubic_ang	545.8
PM7_Electron_Affinity_ev	3.653
PM7_Ionization_Energy_ev	10.516
PM7_Energy_Gap_ev	6.863
PM7_Global_Hardness_ev	3.4315
PM7_Global_Softness_ev	0.29141774734081305
PM7_Chemical_Potential_ev	-7.0845
PM7_Electronigativity_ev	7.0845
PM7_Back_Donation_Energy_ev	-0.857875
PM7_Electrophilicity_ev	7.313148805187236
OPENEYE_Name	(4~{R})-4-[[4-amino-6-(methoxymethyl)-5-(7-methoxy-5-methyl-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-4-ium-2-one
SMILES	c1c2cc(sc2c(cc1C)OC)c3c(c(n4c3c(ncn4)N)C[NH+]5CC(=O)NCC5)COC
Canonical_SMILES	COCc1c(C[N@H+]2CCNC(=O)C2)n2c(c1c1cc3c(s1)c(OC)cc(c3)C)c(N)ncn2
InChI	1/C23H26N6O3S/c1-13-6-14-8-18(33-22(14)17(7-13)32-3)20-15(11-31-2)16(9-28-5-4-25-19(30)10-28)29-21(20)23(24)26-12-27-29/h6-8,12H,4-5,9-11H2,1-3H3,(H,25,30)(H2,24,26,27)/p+1/fC23H27N6O3S/h25,28H,24H2/q+1
InChI_3D	1S/C23H26N6O3S/c1-13-6-14-8-18(33-22(14)17(7-13)32-3)20-15(11-31-2)16(9-28-5-4-25-19(30)10-28)29-21(20)23(24)26-12-27-29/h6-8,12H,4-5,9-11H2,1-3H3,(H,25,30)(H2,24,26,27)/p+1
AuxInfo	1/1/N:19,21,20,17,18,1,3,2,23,16,22,13,6,4,7,12,8,10,15,5,11,9,14,29,27,25,24,28,26,30,32,31,33/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1d3;s5;s3;s4d8;d2s5;d5;d7;;s11;;s15;;s17;s6;;;s7;s12;d13;s13d14;s11s12s24;s15s17;s16s18s23;s14;d15;s8s20;s21s22;s9s10;s1;s2;s3;s13;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s29;s29;s28;/rC:4.7011,4.2583,0;3.9607,2.5791,0;3.5393,5.5484,0;3.9606,3.5862,0;2.6938,1.3168,0;4.4959,5.2376,0;3.2858,.5022,0;2.7879,4.8799,0;3.0029,3.8974,0;3.0029,2.2678,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;2.1705,-4.0029,0;2.5488,-3.0717,0;3.7777,-4.6559,0;4.156,-3.7247,0;5.24,5.9057,0;1.6289,6.167,0;6.2858,.5024,0;4.2858,.5023,0;3.0028,-1.2637,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;2.7868,-4.7904,0;3.5435,-2.928,0;.868,2.5137,0;1.1801,-4.1414,0;1.8369,5.1889,0;5.2858,.5023,0;2.411,3.0826,0;5.1767,4.1041,0;4.3652,2.2852,0;3.4368,6.0378,0;-.4327,-.2506,0;2.0598,-2.9677,0;2.5653,-2.572,0;4.2664,-4.7613,0;3.7583,-5.1555,0;4.4927,-3.3551,0;4.579,-3.9913,0;5.574,5.5337,0;4.9059,6.2778,0;5.612,6.2398,0;2.118,6.271,0;1.1399,6.063,0;1.525,6.6561,0;6.2858,.0024,0;6.2858,1.0024,0;6.7858,.5024,0;4.2858,1.0023,0;4.2858,.0023,0;3.4783,-1.1092,0;2.5272,-1.4182,0;2.5985,-5.2536,0;.435,2.7637,0;1.301,2.7637,0;3.9859,-2.695,0;
Duplicates	DB15078_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15078_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15078_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15078_p7.sdf