CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15078_p0 (12219)

Formula C₂₃H₂₆N₆O₃S

MW 466.56

InChIKey HNLRRJSKGXOYNO-JAFMVTPMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.4363

PSA 135.25

MR 136.334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.41558

PM7_Total_Energy_ev -5353.758

PM7_Electronic_Energy_ev -49254.0173

PM7_Dipole_Debye 7.12672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 445.18

PM7_COSMO_Volue_cubic_ang 541.44

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 2.745120083901416

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-2-one

SMILES c1c2cc(sc2c(cc1C)OC)c3c(c(n4c3c(ncn4)N)CN5CC(=O)NCC5)COC

Canonical_SMILES COCc1c(CN2CCNC(=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)/f/h25H,24H2

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)

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:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.9541,-3.9213,0;2.6436,-2.9654,0;4.604,-3.3853,0;4.2935,-2.4294,0;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;3.9328,-4.1266,0;3.3117,-2.2147,0;.868,2.5137,0;2.286,-4.6654,0;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;2.2026,-3.201,0;2.3343,-2.5726,0;5.0458,-3.151,0;4.9111,-3.7799,0;4.3129,-1.9298,0;4.7888,-2.3608,0;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;4.0873,-4.6021,0;.435,2.7637,0;1.301,2.7637,0;

Duplicates DB15078_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15078_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15078_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15078_p0.sdf

Formula	C₂₃H₂₆N₆O₃S
MW	466.56
InChIKey	HNLRRJSKGXOYNO-JAFMVTPMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.4363
PSA	135.25
MR	136.334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.41558
PM7_Total_Energy_ev	-5353.758
PM7_Electronic_Energy_ev	-49254.0173
PM7_Dipole_Debye	7.12672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	445.18
PM7_COSMO_Volue_cubic_ang	541.44
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	2.745120083901416
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-2-one
SMILES	c1c2cc(sc2c(cc1C)OC)c3c(c(n4c3c(ncn4)N)CN5CC(=O)NCC5)COC
Canonical_SMILES	COCc1c(CN2CCNC(=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)/f/h25H,24H2
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)
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:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.9541,-3.9213,0;2.6436,-2.9654,0;4.604,-3.3853,0;4.2935,-2.4294,0;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;3.9328,-4.1266,0;3.3117,-2.2147,0;.868,2.5137,0;2.286,-4.6654,0;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;2.2026,-3.201,0;2.3343,-2.5726,0;5.0458,-3.151,0;4.9111,-3.7799,0;4.3129,-1.9298,0;4.7888,-2.3608,0;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;4.0873,-4.6021,0;.435,2.7637,0;1.301,2.7637,0;
Duplicates	DB15078_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15078_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15078_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15078_p0.sdf