CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195281_s0 (2537978)

Formula C₁₉H₂₂N₄O₃

MW 354.41

InChIKey YLPDIZGJROHMIS-OUFWQKMQNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.082

PSA 106.16

MR 100.991

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.56597

PM7_Total_Energy_ev -4259.83446

PM7_Electronic_Energy_ev -34004.49917

PM7_Dipole_Debye 6.81443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.28

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 374.55

PM7_COSMO_Volue_cubic_ang 424.31

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.28

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 2.860814890154597

OPENEYE_Name methyl 4-amino-2-(cyclopropylmethyl)-1-[(2~{R})-2-hydroxypropyl]imidazo[4,5-c]quinolin-1-ium-3-ide-7-carboxylate

SMILES c1cc(cc2c1c3c(c(n2)N)[n-]c([n+]3CC(C)O)CC4CC4)C(=O)OC

Canonical_SMILES COC(=O)c1ccc2c(c1)nc(c1c2n(C[C@H](O)C)c([nH]1)CC1CC1)N

InChI 1/C19H21N4O3/c1-10(24)9-23-15(7-11-3-4-11)22-16-17(23)13-6-5-12(19(25)26-2)8-14(13)21-18(16)20/h5-6,8,10-11,24H,3-4,7,9H2,1-2H3,(H-,20,21)/q-1/p+1/fC19H22N4O3/h20H2/q

InChI_3D 1S/C19H23N4O3/c1-10(24)9-23-15(7-11-3-4-11)22-16-17(23)13-6-5-12(19(25)26-2)8-14(13)21-18(16)20/h5-6,8,10-11,22,24H,3-4,7,9H2,1-2H3,(H2,20,21)/t10-/m1/s1

AuxInfo 1/5/N:15,16,12,13,2,1,17,3,18,19,14,5,4,7,10,6,8,9,11,23,21,20,22,25,24,26/E:(3,4)/F:m/E:m/CRV:21-1/rA:48cCCCCCCCCCCCCCCCCCCCN-NN+NOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;;s3d4;s4d6;s6;;s5;;s12;s12s13;;;s10s14;;s15s18;s6s10;s7d9;s8d10s18;s9;d11;s19;s11s16;s1;s2;s3;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s23;s23;s25;/rC:.8679,1.5134,0;0,1.0056,0;.8679,-.4978,0;1.7358,1.0056,0;;3.4726,1.0054,0;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;3.817,2.5999,0;-.8653,-.5012,0;6.1402,4.6321,0;5.9701,5.6175,0;5.1996,4.9771,0;.8137,4.7334,0;-1.7292,-2.0025,0;4.3198,3.4643,0;2.1472,3.2429,0;1.4805,3.9881,0;4.224,1.6775,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;-1.732,-.0025,0;.7352,3.3214,0;-.8639,-1.5012,0;.8679,2.0134,0;-.4337,1.2543,0;.8677,-.9978,0;6.6402,4.6304,0;6.052,4.1399,0;5.722,6.0516,0;6.4406,5.7866,0;4.8179,5.2999,0;1.1863,5.0668,0;.4411,4.4,0;.4803,5.106,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;3.8876,3.7157,0;4.752,3.2129,0;2.5199,3.5763,0;1.7746,2.9095,0;1.8531,4.3215,0;4.7739,-.2474,0;4.3412,-.9975,0;.2602,3.4774,0;

Duplicates CHEMBL5195281_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195281_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195281_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195281_s0.sdf

Formula	C₁₉H₂₂N₄O₃
MW	354.41
InChIKey	YLPDIZGJROHMIS-OUFWQKMQNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.082
PSA	106.16
MR	100.991
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.56597
PM7_Total_Energy_ev	-4259.83446
PM7_Electronic_Energy_ev	-34004.49917
PM7_Dipole_Debye	6.81443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.28
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	374.55
PM7_COSMO_Volue_cubic_ang	424.31
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.28
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	2.860814890154597
OPENEYE_Name	methyl 4-amino-2-(cyclopropylmethyl)-1-[(2~{R})-2-hydroxypropyl]imidazo[4,5-c]quinolin-1-ium-3-ide-7-carboxylate
SMILES	c1cc(cc2c1c3c(c(n2)N)[n-]c([n+]3CC(C)O)CC4CC4)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc2c(c1)nc(c1c2n(C[C@H](O)C)c([nH]1)CC1CC1)N
InChI	1/C19H21N4O3/c1-10(24)9-23-15(7-11-3-4-11)22-16-17(23)13-6-5-12(19(25)26-2)8-14(13)21-18(16)20/h5-6,8,10-11,24H,3-4,7,9H2,1-2H3,(H-,20,21)/q-1/p+1/fC19H22N4O3/h20H2/q
InChI_3D	1S/C19H23N4O3/c1-10(24)9-23-15(7-11-3-4-11)22-16-17(23)13-6-5-12(19(25)26-2)8-14(13)21-18(16)20/h5-6,8,10-11,22,24H,3-4,7,9H2,1-2H3,(H2,20,21)/t10-/m1/s1
AuxInfo	1/5/N:15,16,12,13,2,1,17,3,18,19,14,5,4,7,10,6,8,9,11,23,21,20,22,25,24,26/E:(3,4)/F:m/E:m/CRV:21-1/rA:48cCCCCCCCCCCCCCCCCCCCN-NN+NOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;;s3d4;s4d6;s6;;s5;;s12;s12s13;;;s10s14;;s15s18;s6s10;s7d9;s8d10s18;s9;d11;s19;s11s16;s1;s2;s3;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s23;s23;s25;/rC:.8679,1.5134,0;0,1.0056,0;.8679,-.4978,0;1.7358,1.0056,0;;3.4726,1.0054,0;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;3.817,2.5999,0;-.8653,-.5012,0;6.1402,4.6321,0;5.9701,5.6175,0;5.1996,4.9771,0;.8137,4.7334,0;-1.7292,-2.0025,0;4.3198,3.4643,0;2.1472,3.2429,0;1.4805,3.9881,0;4.224,1.6775,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;-1.732,-.0025,0;.7352,3.3214,0;-.8639,-1.5012,0;.8679,2.0134,0;-.4337,1.2543,0;.8677,-.9978,0;6.6402,4.6304,0;6.052,4.1399,0;5.722,6.0516,0;6.4406,5.7866,0;4.8179,5.2999,0;1.1863,5.0668,0;.4411,4.4,0;.4803,5.106,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;3.8876,3.7157,0;4.752,3.2129,0;2.5199,3.5763,0;1.7746,2.9095,0;1.8531,4.3215,0;4.7739,-.2474,0;4.3412,-.9975,0;.2602,3.4774,0;
Duplicates	CHEMBL5195281_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195281_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195281_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195281_s0.sdf