CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12167 (9907)

Formula C₂₃H₂₆N₄O₃

MW 406.48

InChIKey ACCFLVVUVBJNGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.2125

PSA 82.17

MR 118.385

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.60006

PM7_Total_Energy_ev -4806.28955

PM7_Electronic_Energy_ev -42970.91917

PM7_Dipole_Debye 4.29432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 406.08

PM7_COSMO_Volue_cubic_ang 499.16

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 7.287

PM7_Global_Hardness_ev 3.6435

PM7_Global_Softness_ev 0.2744613695622341

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -0.910875

PM7_Electrophilicity_ev 3.1835696788801977

OPENEYE_Name 8-[5-(1-hydroxy-1-methyl-ethyl)-3-pyridyl]-1-[(2~{S})-2-methoxypropyl]-3-methyl-imidazo[4,5-c]quinolin-2-one

SMILES c1cc2c(cc1c3cc(cnc3)C(C)(C)O)c4c(cn2)n(c(=O)n4CC(C)OC)C

Canonical_SMILES CO[C@H](Cn1c(=O)n(c2c1c1cc(ccc1nc2)c1cncc(c1)C(O)(C)C)C)C

InChI 1/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3

InChI_3D 1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3/t14-/m0/s1

AuxInfo 1/0/N:16,17,18,19,20,1,2,4,3,5,6,7,21,22,9,10,11,8,12,13,14,15,23,24,25,26,27,28,29,30/E:(2,3)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s3;s1d3;d4s5s9;s4d6;s2s8;d7;d8s13;;;;;;;;s16s21;s11s17s18;d5s6;s7d12;s13s15s19;s14s15s21;d15;s23;s20s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s29;/rC:;.8679,-.4978,0;.8679,1.5134,0;-1.5224,2.8762,0;-2.3879,1.3724,0;-3.2575,2.8737,0;3.4748,.0022,0;1.7358,1.0056,0;0,1.0056,0;-1.5181,1.8762,0;-2.3877,3.3775,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;3.817,2.5999,0;.8137,4.7334,0;-3.3877,5.1275,0;-1.3877,5.1275,0;5.2015,1.4663,0;2.971,5.3217,0;2.1472,3.2429,0;1.4805,3.9881,0;-2.3877,5.1275,0;-3.262,1.8685,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.3198,3.4643,0;-2.3877,6.1275,0;2.2257,4.6549,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0134,0;-1.0898,3.1269,0;-2.3857,.8724,0;-3.6902,3.1243,0;3.9079,-.2477,0;.4411,4.4,0;1.1864,5.0668,0;.4803,5.106,0;-3.3877,4.6275,0;-3.3877,5.6275,0;-3.8877,5.1275,0;-1.3877,4.6275,0;-1.3877,5.6275,0;-.8877,5.1275,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;3.3044,4.949,0;2.6376,5.6943,0;3.3437,5.655,0;2.5199,3.5763,0;1.7746,2.9095,0;1.1078,3.6548,0;-2.8207,6.3775,0;

Duplicates DB12167

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12167.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12167.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12167.sdf

Formula	C₂₃H₂₆N₄O₃
MW	406.48
InChIKey	ACCFLVVUVBJNGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.2125
PSA	82.17
MR	118.385
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.60006
PM7_Total_Energy_ev	-4806.28955
PM7_Electronic_Energy_ev	-42970.91917
PM7_Dipole_Debye	4.29432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	406.08
PM7_COSMO_Volue_cubic_ang	499.16
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	7.287
PM7_Global_Hardness_ev	3.6435
PM7_Global_Softness_ev	0.2744613695622341
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-0.910875
PM7_Electrophilicity_ev	3.1835696788801977
OPENEYE_Name	8-[5-(1-hydroxy-1-methyl-ethyl)-3-pyridyl]-1-[(2~{S})-2-methoxypropyl]-3-methyl-imidazo[4,5-c]quinolin-2-one
SMILES	c1cc2c(cc1c3cc(cnc3)C(C)(C)O)c4c(cn2)n(c(=O)n4CC(C)OC)C
Canonical_SMILES	CO[C@H](Cn1c(=O)n(c2c1c1cc(ccc1nc2)c1cncc(c1)C(O)(C)C)C)C
InChI	1/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3
InChI_3D	1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3/t14-/m0/s1
AuxInfo	1/0/N:16,17,18,19,20,1,2,4,3,5,6,7,21,22,9,10,11,8,12,13,14,15,23,24,25,26,27,28,29,30/E:(2,3)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s3;s1d3;d4s5s9;s4d6;s2s8;d7;d8s13;;;;;;;;s16s21;s11s17s18;d5s6;s7d12;s13s15s19;s14s15s21;d15;s23;s20s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s29;/rC:;.8679,-.4978,0;.8679,1.5134,0;-1.5224,2.8762,0;-2.3879,1.3724,0;-3.2575,2.8737,0;3.4748,.0022,0;1.7358,1.0056,0;0,1.0056,0;-1.5181,1.8762,0;-2.3877,3.3775,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;3.817,2.5999,0;.8137,4.7334,0;-3.3877,5.1275,0;-1.3877,5.1275,0;5.2015,1.4663,0;2.971,5.3217,0;2.1472,3.2429,0;1.4805,3.9881,0;-2.3877,5.1275,0;-3.262,1.8685,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.3198,3.4643,0;-2.3877,6.1275,0;2.2257,4.6549,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0134,0;-1.0898,3.1269,0;-2.3857,.8724,0;-3.6902,3.1243,0;3.9079,-.2477,0;.4411,4.4,0;1.1864,5.0668,0;.4803,5.106,0;-3.3877,4.6275,0;-3.3877,5.6275,0;-3.8877,5.1275,0;-1.3877,4.6275,0;-1.3877,5.6275,0;-.8877,5.1275,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;3.3044,4.949,0;2.6376,5.6943,0;3.3437,5.655,0;2.5199,3.5763,0;1.7746,2.9095,0;1.1078,3.6548,0;-2.8207,6.3775,0;
Duplicates	DB12167
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12167.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12167.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12167.sdf