CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106186_p7_t0 (6498)

Formula C₂₂H₂₄N₅O₂

MW 390.46

InChIKey LXZGNBVSBAMFGA-GYGLILQTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.136

PSA 67.33

MR 120.718

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.00028

PM7_Total_Energy_ev -4539.69246

PM7_Electronic_Energy_ev -38486.2832

PM7_Dipole_Debye 4.45958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.727

PM7_LUMO_Energy_ev -3.554

PM7_COSMO_Area_square_ang 403.4

PM7_COSMO_Volue_cubic_ang 465.34

PM7_Electron_Affinity_ev 3.554

PM7_Ionization_Energy_ev 10.727

PM7_Energy_Gap_ev 7.173

PM7_Global_Hardness_ev 3.5865

PM7_Global_Softness_ev 0.27882336539802033

PM7_Chemical_Potential_ev -7.1405

PM7_Electronigativity_ev 7.1405

PM7_Back_Donation_Energy_ev -0.896625

PM7_Electrophilicity_ev 7.108147253589851

OPENEYE_Name 2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]imidazo[1,2-c]quinazolin-5-ol

SMILES c1ccc2c(c1)c3nc(cn3c(n2)O)C[NH+]4CCN(CC4)c5ccccc5OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)Cc1nc2n(c1)c(O)nc1c2cccc1

InChI 1/C22H23N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)14-16-15-27-21(23-16)17-6-2-3-7-18(17)24-22(27)28/h2-9,15H,10-14H2,1H3,(H,24,28)/p+1/fC22H24N5O2/h25,28H/q+1

InChI_3D 1S/C22H23N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)14-16-15-27-21(23-16)17-6-2-3-7-18(17)24-22(27)28/h2-9,15H,10-14H2,1H3,(H,24,28)/p+1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,19,20,17,18,22,9,14,10,11,12,13,15,16,23,24,27,26,25,28,29/E:(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d8s12;d9;s10;;;;s17;s18;;s14;s14d15;s11d16;s9s15s16;s12s17s18;s19s20s22;s16;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s28;s27;/rC:0,1.0056,0;;9.1517,7.3189,0;9.9182,6.6766,0;.8679,1.5134,0;.8679,-.4978,0;8.2102,6.9816,0;9.7415,5.6871,0;4.224,1.6775,0;1.7358,1.0056,0;1.7371,0,0;8.0335,5.9921,0;8.7983,5.3398,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;6.9161,4.6705,0;6.3312,6.3037,0;5.9699,4.3316,0;5.3849,5.9648,0;9.3871,3.7109,0;4.3198,3.4643,0;2.814,2.4976,0;2.6038,-.4989,0;3.4726,1.0054,0;7.0921,5.6549,0;5.1996,4.9771,0;4.341,-.4975,0;8.6225,4.3553,0;-.4337,1.2543,0;-.4327,-.2506,0;9.2396,7.8111,0;10.3882,6.8473,0;.8679,2.0134,0;.8677,-.9978,0;7.8284,7.3044,0;10.1248,5.366,0;4.7127,1.5719,0;7.4161,4.6688,0;7.0009,4.1777,0;6.0838,6.7382,0;6.7164,6.6224,0;6.2185,3.8978,0;5.5865,4.0107,0;4.8849,5.9693,0;5.3016,6.4578,0;9.7093,4.0932,0;9.0649,3.3286,0;9.7694,3.3887,0;4.752,3.2129,0;3.8876,3.7157,0;4.7739,-.2474,0;4.731,5.1514,0;

Duplicates CHEMBL106186_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106186_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106186_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106186_p7_t0.sdf

Formula	C₂₂H₂₄N₅O₂
MW	390.46
InChIKey	LXZGNBVSBAMFGA-GYGLILQTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.136
PSA	67.33
MR	120.718
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.00028
PM7_Total_Energy_ev	-4539.69246
PM7_Electronic_Energy_ev	-38486.2832
PM7_Dipole_Debye	4.45958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.727
PM7_LUMO_Energy_ev	-3.554
PM7_COSMO_Area_square_ang	403.4
PM7_COSMO_Volue_cubic_ang	465.34
PM7_Electron_Affinity_ev	3.554
PM7_Ionization_Energy_ev	10.727
PM7_Energy_Gap_ev	7.173
PM7_Global_Hardness_ev	3.5865
PM7_Global_Softness_ev	0.27882336539802033
PM7_Chemical_Potential_ev	-7.1405
PM7_Electronigativity_ev	7.1405
PM7_Back_Donation_Energy_ev	-0.896625
PM7_Electrophilicity_ev	7.108147253589851
OPENEYE_Name	2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]imidazo[1,2-c]quinazolin-5-ol
SMILES	c1ccc2c(c1)c3nc(cn3c(n2)O)C[NH+]4CCN(CC4)c5ccccc5OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)Cc1nc2n(c1)c(O)nc1c2cccc1
InChI	1/C22H23N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)14-16-15-27-21(23-16)17-6-2-3-7-18(17)24-22(27)28/h2-9,15H,10-14H2,1H3,(H,24,28)/p+1/fC22H24N5O2/h25,28H/q+1
InChI_3D	1S/C22H23N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)14-16-15-27-21(23-16)17-6-2-3-7-18(17)24-22(27)28/h2-9,15H,10-14H2,1H3,(H,24,28)/p+1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,19,20,17,18,22,9,14,10,11,12,13,15,16,23,24,27,26,25,28,29/E:(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d8s12;d9;s10;;;;s17;s18;;s14;s14d15;s11d16;s9s15s16;s12s17s18;s19s20s22;s16;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s28;s27;/rC:0,1.0056,0;;9.1517,7.3189,0;9.9182,6.6766,0;.8679,1.5134,0;.8679,-.4978,0;8.2102,6.9816,0;9.7415,5.6871,0;4.224,1.6775,0;1.7358,1.0056,0;1.7371,0,0;8.0335,5.9921,0;8.7983,5.3398,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;6.9161,4.6705,0;6.3312,6.3037,0;5.9699,4.3316,0;5.3849,5.9648,0;9.3871,3.7109,0;4.3198,3.4643,0;2.814,2.4976,0;2.6038,-.4989,0;3.4726,1.0054,0;7.0921,5.6549,0;5.1996,4.9771,0;4.341,-.4975,0;8.6225,4.3553,0;-.4337,1.2543,0;-.4327,-.2506,0;9.2396,7.8111,0;10.3882,6.8473,0;.8679,2.0134,0;.8677,-.9978,0;7.8284,7.3044,0;10.1248,5.366,0;4.7127,1.5719,0;7.4161,4.6688,0;7.0009,4.1777,0;6.0838,6.7382,0;6.7164,6.6224,0;6.2185,3.8978,0;5.5865,4.0107,0;4.8849,5.9693,0;5.3016,6.4578,0;9.7093,4.0932,0;9.0649,3.3286,0;9.7694,3.3887,0;4.752,3.2129,0;3.8876,3.7157,0;4.7739,-.2474,0;4.731,5.1514,0;
Duplicates	CHEMBL106186_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106186_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106186_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106186_p7_t0.sdf