CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197824_p7 (2540725)

Formula C₂₂H₂₆N₆O

MW 390.49

InChIKey DROQVECQSRMSSA-WWCSDPACNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.8717

PSA 74.15

MR 124.555

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 407.49741

PM7_Total_Energy_ev -4449.52971

PM7_Electronic_Energy_ev -38128.17093

PM7_Dipole_Debye 29.29831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.479

PM7_LUMO_Energy_ev -6.948

PM7_COSMO_Area_square_ang 407.14

PM7_COSMO_Volue_cubic_ang 470.55

PM7_Electron_Affinity_ev 6.948

PM7_Ionization_Energy_ev 13.479

PM7_Energy_Gap_ev 6.531

PM7_Global_Hardness_ev 3.2655

PM7_Global_Softness_ev 0.3062318174858368

PM7_Chemical_Potential_ev -10.2135

PM7_Electronigativity_ev 10.2135

PM7_Back_Donation_Energy_ev -0.816375

PM7_Electrophilicity_ev 15.972375172255397

OPENEYE_Name 8-[[4-(1,5-dimethylimidazol-3-ium-2-yl)piperazin-1-ium-1-yl]methyl]-6~{H}-benzo[h][1,6]naphthyridin-5-one

SMILES c1cc2c(c3ccc(cc3[nH]c2=O)C[NH+]4CCN(CC4)c5[nH+]cc(n5C)C)nc1

Canonical_SMILES Cn1c(C)c[nH]c1N1CC[NH+](CC1)Cc1ccc2c(c1)[nH]c(=O)c1c2nccc1

InChI 1/C22H24N6O/c1-15-13-24-22(26(15)2)28-10-8-27(9-11-28)14-16-5-6-17-19(12-16)25-21(29)18-4-3-7-23-20(17)18/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,29)/p+2/fC22H26N6O/h24-25,27H/q+2

InChI_3D 1S/C22H25N6O/c1-15-13-24-22(26(15)2)28-10-8-27(9-11-28)14-16-5-6-17-19(12-16)25-21(29)18-4-3-7-23-20(17)18/h3-7,12-13,24H,8-11,14H2,1-2H3,(H,25,29)/p+1

AuxInfo 1/1/N:20,21,1,3,4,2,6,18,19,16,17,5,7,22,13,10,8,9,11,12,15,14,23,24,26,25,28,27,29/E:(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2;s3;s4d5;s5d8;s8d9;d7;;s9;;;s16;s17;s13;;s10;d6s12;s7d14;s13s14s21;s11s15;s14s16s17;s18s19s22;d15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;s24;s28;/rC:;3.5212,-.8973,0;.5098,.866,0;4.5328,-.9029,0;4.5383,.8534,0;.4981,-.8737,0;11.5869,-2.6012,0;3.0202,-.024,0;1.5098,.8605,0;5.0414,-.0275,0;3.5288,.8513,0;2.0078,-.0133,0;10.9387,-3.3628,0;10.0864,-1.9856,0;2.0203,1.7335,0;8.3833,-1.6778,0;9.5059,-.3552,0;7.617,-1.0274,0;8.7396,.2952,0;11.1768,-4.334,0;9.1621,-3.5148,0;6.0414,-.0312,0;1.5058,-.8814,0;11.0599,-1.7497,0;10.0116,-2.9872,0;3.0288,1.7326,0;9.324,-1.3385,0;7.7914,-.0377,0;1.5231,2.6011,0;-.5,.0035,0;3.2694,-1.3293,0;.2628,1.3007,0;4.781,-1.3369,0;4.7889,1.2861,0;.2453,-1.3051,0;12.0854,-2.6389,0;8.6317,-2.1118,0;7.9988,-1.9974,0;9.7587,.0762,0;9.9744,-.5297,0;7.3654,-1.4595,0;7.1475,-.8556,0;8.4937,.7306,0;9.125,.6137,0;11.6625,-4.2149,0;10.6912,-4.453,0;11.2959,-4.8196,0;8.8983,-3.09,0;9.4259,-3.9396,0;8.7374,-3.7786,0;6.0432,.4688,0;6.0395,-.5312,0;3.2806,2.1646,0;11.2497,-1.2871,0;7.7083,.4554,0;

Duplicates CHEMBL5197824_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197824_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197824_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197824_p7.sdf

Formula	C₂₂H₂₆N₆O
MW	390.49
InChIKey	DROQVECQSRMSSA-WWCSDPACNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.8717
PSA	74.15
MR	124.555
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	407.49741
PM7_Total_Energy_ev	-4449.52971
PM7_Electronic_Energy_ev	-38128.17093
PM7_Dipole_Debye	29.29831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.479
PM7_LUMO_Energy_ev	-6.948
PM7_COSMO_Area_square_ang	407.14
PM7_COSMO_Volue_cubic_ang	470.55
PM7_Electron_Affinity_ev	6.948
PM7_Ionization_Energy_ev	13.479
PM7_Energy_Gap_ev	6.531
PM7_Global_Hardness_ev	3.2655
PM7_Global_Softness_ev	0.3062318174858368
PM7_Chemical_Potential_ev	-10.2135
PM7_Electronigativity_ev	10.2135
PM7_Back_Donation_Energy_ev	-0.816375
PM7_Electrophilicity_ev	15.972375172255397
OPENEYE_Name	8-[[4-(1,5-dimethylimidazol-3-ium-2-yl)piperazin-1-ium-1-yl]methyl]-6~{H}-benzo[h][1,6]naphthyridin-5-one
SMILES	c1cc2c(c3ccc(cc3[nH]c2=O)C[NH+]4CCN(CC4)c5[nH+]cc(n5C)C)nc1
Canonical_SMILES	Cn1c(C)c[nH]c1N1CC[NH+](CC1)Cc1ccc2c(c1)[nH]c(=O)c1c2nccc1
InChI	1/C22H24N6O/c1-15-13-24-22(26(15)2)28-10-8-27(9-11-28)14-16-5-6-17-19(12-16)25-21(29)18-4-3-7-23-20(17)18/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,29)/p+2/fC22H26N6O/h24-25,27H/q+2
InChI_3D	1S/C22H25N6O/c1-15-13-24-22(26(15)2)28-10-8-27(9-11-28)14-16-5-6-17-19(12-16)25-21(29)18-4-3-7-23-20(17)18/h3-7,12-13,24H,8-11,14H2,1-2H3,(H,25,29)/p+1
AuxInfo	1/1/N:20,21,1,3,4,2,6,18,19,16,17,5,7,22,13,10,8,9,11,12,15,14,23,24,26,25,28,27,29/E:(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2;s3;s4d5;s5d8;s8d9;d7;;s9;;;s16;s17;s13;;s10;d6s12;s7d14;s13s14s21;s11s15;s14s16s17;s18s19s22;d15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;s24;s28;/rC:;3.5212,-.8973,0;.5098,.866,0;4.5328,-.9029,0;4.5383,.8534,0;.4981,-.8737,0;11.5869,-2.6012,0;3.0202,-.024,0;1.5098,.8605,0;5.0414,-.0275,0;3.5288,.8513,0;2.0078,-.0133,0;10.9387,-3.3628,0;10.0864,-1.9856,0;2.0203,1.7335,0;8.3833,-1.6778,0;9.5059,-.3552,0;7.617,-1.0274,0;8.7396,.2952,0;11.1768,-4.334,0;9.1621,-3.5148,0;6.0414,-.0312,0;1.5058,-.8814,0;11.0599,-1.7497,0;10.0116,-2.9872,0;3.0288,1.7326,0;9.324,-1.3385,0;7.7914,-.0377,0;1.5231,2.6011,0;-.5,.0035,0;3.2694,-1.3293,0;.2628,1.3007,0;4.781,-1.3369,0;4.7889,1.2861,0;.2453,-1.3051,0;12.0854,-2.6389,0;8.6317,-2.1118,0;7.9988,-1.9974,0;9.7587,.0762,0;9.9744,-.5297,0;7.3654,-1.4595,0;7.1475,-.8556,0;8.4937,.7306,0;9.125,.6137,0;11.6625,-4.2149,0;10.6912,-4.453,0;11.2959,-4.8196,0;8.8983,-3.09,0;9.4259,-3.9396,0;8.7374,-3.7786,0;6.0432,.4688,0;6.0395,-.5312,0;3.2806,2.1646,0;11.2497,-1.2871,0;7.7083,.4554,0;
Duplicates	CHEMBL5197824_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197824_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197824_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197824_p7.sdf