CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15009 (12176)

Formula C₂₂H₂₀N₆O₄

MW 432.44

InChIKey MASKQITXHVYVFL-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 3.449

PSA 123.34

MR 115.954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.97189

PM7_Total_Energy_ev -5268.31949

PM7_Electronic_Energy_ev -42574.77995

PM7_Dipole_Debye 9.04351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -1.394

PM7_COSMO_Area_square_ang 440.48

PM7_COSMO_Volue_cubic_ang 488.28

PM7_Electron_Affinity_ev 1.394

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -5.241

PM7_Electronigativity_ev 5.241

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 3.5700651156745518

OPENEYE_Name ~{N},~{N}-dimethyl-5-[2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]benzofuran-4-yl]oxy-pyrimidine-2-carboxamide

SMILES c1c2c(cc(cc2Oc3cnc(nc3)C(=O)N(C)C)C(=O)Nc4cnc(cn4)C)oc1C

Canonical_SMILES Cc1cnc(cn1)NC(=O)c1cc(Oc2cnc(nc2)C(=O)N(C)C)c2c(c1)oc(c2)C

InChI 1/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)/f/h27H

InChI_3D 1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)

AuxInfo 1/1/N:19,20,21,22,1,2,3,6,4,5,7,13,14,9,12,8,10,11,15,16,17,18,23,24,25,26,27,28,29,30,31,32/E:(3,4)(9,10)(25,26)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;d2s3;s2d8;d3s8;d4s5;d6;d1;s7;;s9;s16;s13;s14;;;d7s13;s6d15;s4d16;d5s16;s15s17;s18s21s22;d17;d18;s10s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:-3.4542,-1.1178,0;-4.125,1.376,0;-2.3801,1.3723,0;0,1.0051,0;.8674,-.4976,0;-3.2402,5.8793,0;-1.5074,4.8709,0;-3.2457,-.1324,0;-3.2515,1.8745,0;-4.1182,.3703,0;-2.3821,.3717,0;;-2.3673,6.3775,0;-4.4557,-1.2239,0;-2.3803,4.3727,0;1.7348,1.0051,0;-3.2494,2.8745,0;2.6023,1.5026,0;-2.3609,7.3775,0;-4.955,-2.0903,0;1.7406,3.0051,0;3.4726,3.0001,0;-1.5051,5.8709,0;-3.251,4.8744,0;.8674,1.5126,0;1.7348,0,0;-2.3824,3.3727,0;2.6052,2.5026,0;-4.1144,3.3763,0;3.4668,1.0001,0;-4.866,-.3043,0;-.8653,-.5012,0;-3.1193,-1.489,0;-4.5583,1.6256,0;-1.9469,1.6221,0;-.4337,1.2538,0;.8674,-.9976,0;-3.6712,6.1327,0;-1.0752,4.6193,0;-2.8609,7.3807,0;-1.8609,7.3743,0;-2.3577,7.8775,0;-5.3882,-1.8407,0;-4.5218,-2.34,0;-5.2047,-2.5235,0;1.4893,2.5728,0;1.9918,3.4374,0;1.3083,3.2563,0;3.2239,3.4338,0;3.7214,2.5664,0;3.9064,3.2488,0;-1.9499,3.1217,0;

Duplicates DB15009

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15009.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15009.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15009.sdf

Formula	C₂₂H₂₀N₆O₄
MW	432.44
InChIKey	MASKQITXHVYVFL-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	3.449
PSA	123.34
MR	115.954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.97189
PM7_Total_Energy_ev	-5268.31949
PM7_Electronic_Energy_ev	-42574.77995
PM7_Dipole_Debye	9.04351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-1.394
PM7_COSMO_Area_square_ang	440.48
PM7_COSMO_Volue_cubic_ang	488.28
PM7_Electron_Affinity_ev	1.394
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-5.241
PM7_Electronigativity_ev	5.241
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	3.5700651156745518
OPENEYE_Name	~{N},~{N}-dimethyl-5-[2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]benzofuran-4-yl]oxy-pyrimidine-2-carboxamide
SMILES	c1c2c(cc(cc2Oc3cnc(nc3)C(=O)N(C)C)C(=O)Nc4cnc(cn4)C)oc1C
Canonical_SMILES	Cc1cnc(cn1)NC(=O)c1cc(Oc2cnc(nc2)C(=O)N(C)C)c2c(c1)oc(c2)C
InChI	1/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)/f/h27H
InChI_3D	1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)
AuxInfo	1/1/N:19,20,21,22,1,2,3,6,4,5,7,13,14,9,12,8,10,11,15,16,17,18,23,24,25,26,27,28,29,30,31,32/E:(3,4)(9,10)(25,26)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;d2s3;s2d8;d3s8;d4s5;d6;d1;s7;;s9;s16;s13;s14;;;d7s13;s6d15;s4d16;d5s16;s15s17;s18s21s22;d17;d18;s10s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:-3.4542,-1.1178,0;-4.125,1.376,0;-2.3801,1.3723,0;0,1.0051,0;.8674,-.4976,0;-3.2402,5.8793,0;-1.5074,4.8709,0;-3.2457,-.1324,0;-3.2515,1.8745,0;-4.1182,.3703,0;-2.3821,.3717,0;;-2.3673,6.3775,0;-4.4557,-1.2239,0;-2.3803,4.3727,0;1.7348,1.0051,0;-3.2494,2.8745,0;2.6023,1.5026,0;-2.3609,7.3775,0;-4.955,-2.0903,0;1.7406,3.0051,0;3.4726,3.0001,0;-1.5051,5.8709,0;-3.251,4.8744,0;.8674,1.5126,0;1.7348,0,0;-2.3824,3.3727,0;2.6052,2.5026,0;-4.1144,3.3763,0;3.4668,1.0001,0;-4.866,-.3043,0;-.8653,-.5012,0;-3.1193,-1.489,0;-4.5583,1.6256,0;-1.9469,1.6221,0;-.4337,1.2538,0;.8674,-.9976,0;-3.6712,6.1327,0;-1.0752,4.6193,0;-2.8609,7.3807,0;-1.8609,7.3743,0;-2.3577,7.8775,0;-5.3882,-1.8407,0;-4.5218,-2.34,0;-5.2047,-2.5235,0;1.4893,2.5728,0;1.9918,3.4374,0;1.3083,3.2563,0;3.2239,3.4338,0;3.7214,2.5664,0;3.9064,3.2488,0;-1.9499,3.1217,0;
Duplicates	DB15009
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15009.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15009.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15009.sdf