CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195251_p7 (2537947)

Formula C₂₂H₂₃N₄O₄

MW 407.45

InChIKey UTSCSVWFCSXOLF-DFZWLHJGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 4.4753

PSA 96.03

MR 115.194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.15966

PM7_Total_Energy_ev -4929.42214

PM7_Electronic_Energy_ev -41218.0495

PM7_Dipole_Debye 6.51988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.875

PM7_LUMO_Energy_ev -4.812

PM7_COSMO_Area_square_ang 418.55

PM7_COSMO_Volue_cubic_ang 472.12

PM7_Electron_Affinity_ev 4.812

PM7_Ionization_Energy_ev 10.875

PM7_Energy_Gap_ev 6.063

PM7_Global_Hardness_ev 3.0315

PM7_Global_Softness_ev 0.32986970146792016

PM7_Chemical_Potential_ev -7.8435

PM7_Electronigativity_ev 7.8435

PM7_Back_Donation_Energy_ev -0.757875

PM7_Electrophilicity_ev 10.146873206333499

OPENEYE_Name 2-methoxy-5-[8-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyrazin-1-ium-2-yl]aniline

SMILES c1cc(c(cc1c2cn3c([nH+]2)c(ncc3)c4cc(c(c(c4)OC)OC)OC)N)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)c1nccn2c1[nH]c(c2)c1ccc(c(c1)N)OC

InChI 1/C22H22N4O4/c1-27-17-6-5-13(9-15(17)23)16-12-26-8-7-24-20(22(26)25-16)14-10-18(28-2)21(30-4)19(11-14)29-3/h5-12H,23H2,1-4H3/p+1/fC22H23N4O4/h25H/q+1

InChI_3D 1S/C22H23N4O4/c1-27-17-6-5-13(9-15(17)23)16-12-26-8-7-24-20(22(26)25-16)14-10-18(28-2)21(30-4)19(11-14)29-3/h5-12,25H,23H2,1-4H3

AuxInfo 1/1/N:19,20,21,22,1,2,16,17,3,4,5,6,7,8,9,14,10,11,12,18,13,15,26,24,23,25,27,28,29,30/E:(2,3)(10,11)(18,19)(28,29)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s3;s2d9;s4;d5;d11s12;d6s7;;;d16;s8s15;;;;;s14d15;s16d18;s6s15s17;s9;s10s19;s11s20;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s26;s23;/rC:4.7832,.364,0;5.7884,.364,0;4.7834,-1.371,0;1.7347,-3.0017,0;-.0003,-3.0007,0;2.6938,.311,0;4.2858,-.5035,0;.8674,-2.5037,0;5.7886,-1.371,0;6.2962,-.5034,0;1.7341,-4.0069,0;-.0009,-4.0059,0;.8663,-4.5141,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;.868,-1.5037,0;7.7963,-1.3694,0;3.4661,-4.0028,0;-.8722,-5.5029,0;1.7315,-6.0146,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;6.6592,-2.889,0;7.2962,-.5034,0;2.6013,-4.5048,0;-.8687,-4.5029,0;.8657,-5.5141,0;4.5326,.7966,0;6.0371,.7978,0;4.5327,-1.8037,0;2.1674,-2.7513,0;-.4329,-2.7498,0;2.8483,.7865,0;-.4337,.2487,0;.868,1.0079,0;8.2292,-1.1193,0;7.3633,-1.6194,0;8.0463,-1.8024,0;3.2151,-3.5703,0;3.8986,-3.7517,0;3.7172,-4.4352,0;-.3722,-5.5046,0;-1.3722,-5.5011,0;-.874,-6.0029,0;1.9817,-5.5817,0;1.4812,-6.4475,0;2.1644,-6.2648,0;7.1592,-2.8905,0;6.4079,-3.3213,0;2.8483,-1.7939,0;

Duplicates CHEMBL5195251_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195251_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195251_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195251_p7.sdf

Formula	C₂₂H₂₃N₄O₄
MW	407.45
InChIKey	UTSCSVWFCSXOLF-DFZWLHJGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	4.4753
PSA	96.03
MR	115.194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.15966
PM7_Total_Energy_ev	-4929.42214
PM7_Electronic_Energy_ev	-41218.0495
PM7_Dipole_Debye	6.51988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.875
PM7_LUMO_Energy_ev	-4.812
PM7_COSMO_Area_square_ang	418.55
PM7_COSMO_Volue_cubic_ang	472.12
PM7_Electron_Affinity_ev	4.812
PM7_Ionization_Energy_ev	10.875
PM7_Energy_Gap_ev	6.063
PM7_Global_Hardness_ev	3.0315
PM7_Global_Softness_ev	0.32986970146792016
PM7_Chemical_Potential_ev	-7.8435
PM7_Electronigativity_ev	7.8435
PM7_Back_Donation_Energy_ev	-0.757875
PM7_Electrophilicity_ev	10.146873206333499
OPENEYE_Name	2-methoxy-5-[8-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyrazin-1-ium-2-yl]aniline
SMILES	c1cc(c(cc1c2cn3c([nH+]2)c(ncc3)c4cc(c(c(c4)OC)OC)OC)N)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1nccn2c1[nH]c(c2)c1ccc(c(c1)N)OC
InChI	1/C22H22N4O4/c1-27-17-6-5-13(9-15(17)23)16-12-26-8-7-24-20(22(26)25-16)14-10-18(28-2)21(30-4)19(11-14)29-3/h5-12H,23H2,1-4H3/p+1/fC22H23N4O4/h25H/q+1
InChI_3D	1S/C22H23N4O4/c1-27-17-6-5-13(9-15(17)23)16-12-26-8-7-24-20(22(26)25-16)14-10-18(28-2)21(30-4)19(11-14)29-3/h5-12,25H,23H2,1-4H3
AuxInfo	1/1/N:19,20,21,22,1,2,16,17,3,4,5,6,7,8,9,14,10,11,12,18,13,15,26,24,23,25,27,28,29,30/E:(2,3)(10,11)(18,19)(28,29)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s3;s2d9;s4;d5;d11s12;d6s7;;;d16;s8s15;;;;;s14d15;s16d18;s6s15s17;s9;s10s19;s11s20;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s26;s23;/rC:4.7832,.364,0;5.7884,.364,0;4.7834,-1.371,0;1.7347,-3.0017,0;-.0003,-3.0007,0;2.6938,.311,0;4.2858,-.5035,0;.8674,-2.5037,0;5.7886,-1.371,0;6.2962,-.5034,0;1.7341,-4.0069,0;-.0009,-4.0059,0;.8663,-4.5141,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;.868,-1.5037,0;7.7963,-1.3694,0;3.4661,-4.0028,0;-.8722,-5.5029,0;1.7315,-6.0146,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;6.6592,-2.889,0;7.2962,-.5034,0;2.6013,-4.5048,0;-.8687,-4.5029,0;.8657,-5.5141,0;4.5326,.7966,0;6.0371,.7978,0;4.5327,-1.8037,0;2.1674,-2.7513,0;-.4329,-2.7498,0;2.8483,.7865,0;-.4337,.2487,0;.868,1.0079,0;8.2292,-1.1193,0;7.3633,-1.6194,0;8.0463,-1.8024,0;3.2151,-3.5703,0;3.8986,-3.7517,0;3.7172,-4.4352,0;-.3722,-5.5046,0;-1.3722,-5.5011,0;-.874,-6.0029,0;1.9817,-5.5817,0;1.4812,-6.4475,0;2.1644,-6.2648,0;7.1592,-2.8905,0;6.4079,-3.3213,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5195251_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195251_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195251_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195251_p7.sdf