CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197824_p0 (2540724)

Formula C₂₂H₂₄N₆O

MW 388.47

InChIKey DROQVECQSRMSSA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.4433

PSA 70.05

MR 122.63

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.92175

PM7_Total_Energy_ev -4437.75818

PM7_Electronic_Energy_ev -37223.93588

PM7_Dipole_Debye 6.17241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.173

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 405.76

PM7_COSMO_Volue_cubic_ang 466.6

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 8.173

PM7_Energy_Gap_ev 7.145

PM7_Global_Hardness_ev 3.5725

PM7_Global_Softness_ev 0.27991602519244224

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -0.893125

PM7_Electrophilicity_ev 2.962155388383485

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

SMILES c1cc2c(c3ccc(cc3[nH]c2=O)CN4CCN(CC4)c5ncc(n5C)C)nc1

Canonical_SMILES Cn1c(C)cnc1N1CCN(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)/f/h25H

InChI_3D 1S/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)

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:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;3.5212,-.8973,0;.5098,.866,0;4.5328,-.9029,0;4.5383,.8534,0;.4981,-.8737,0;11.5957,.4498,0;3.0202,-.024,0;1.5098,.8605,0;5.0414,-.0275,0;3.5288,.8513,0;2.0078,-.0133,0;11.5907,-.5502,0;10.0516,-.0461,0;2.0203,1.7335,0;8.5508,-.9079,0;8.5572,.8269,0;7.5457,-.9042,0;7.5521,.8306,0;12.3985,-1.1396,0;10.3299,-1.8111,0;6.0414,-.0312,0;1.5058,-.8814,0;10.6441,.7615,0;10.6397,-.8603,0;3.0288,1.7326,0;9.0516,-.0424,0;7.0414,-.0349,0;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;12.0013,.7422,0;9.0203,-1.0798,0;8.4626,-1.4001,0;8.4726,1.3197,0;9.028,.9953,0;7.6316,-1.3967,0;7.0758,-1.0753,0;7.0836,1.0052,0;7.6417,1.3225,0;12.6932,-.7357,0;12.1038,-1.5435,0;12.8025,-1.4343,0;10.8053,-1.966,0;9.8545,-1.6562,0;10.175,-2.2865,0;6.0432,.4688,0;6.0395,-.5312,0;3.2806,2.1646,0;

Duplicates CHEMBL5197824_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197824_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197824_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197824_p0.sdf

Formula	C₂₂H₂₄N₆O
MW	388.47
InChIKey	DROQVECQSRMSSA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.4433
PSA	70.05
MR	122.63
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.92175
PM7_Total_Energy_ev	-4437.75818
PM7_Electronic_Energy_ev	-37223.93588
PM7_Dipole_Debye	6.17241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.173
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	405.76
PM7_COSMO_Volue_cubic_ang	466.6
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	8.173
PM7_Energy_Gap_ev	7.145
PM7_Global_Hardness_ev	3.5725
PM7_Global_Softness_ev	0.27991602519244224
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-0.893125
PM7_Electrophilicity_ev	2.962155388383485
OPENEYE_Name	8-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-6~{H}-benzo[h][1,6]naphthyridin-5-one
SMILES	c1cc2c(c3ccc(cc3[nH]c2=O)CN4CCN(CC4)c5ncc(n5C)C)nc1
Canonical_SMILES	Cn1c(C)cnc1N1CCN(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)/f/h25H
InChI_3D	1S/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)
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:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;3.5212,-.8973,0;.5098,.866,0;4.5328,-.9029,0;4.5383,.8534,0;.4981,-.8737,0;11.5957,.4498,0;3.0202,-.024,0;1.5098,.8605,0;5.0414,-.0275,0;3.5288,.8513,0;2.0078,-.0133,0;11.5907,-.5502,0;10.0516,-.0461,0;2.0203,1.7335,0;8.5508,-.9079,0;8.5572,.8269,0;7.5457,-.9042,0;7.5521,.8306,0;12.3985,-1.1396,0;10.3299,-1.8111,0;6.0414,-.0312,0;1.5058,-.8814,0;10.6441,.7615,0;10.6397,-.8603,0;3.0288,1.7326,0;9.0516,-.0424,0;7.0414,-.0349,0;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;12.0013,.7422,0;9.0203,-1.0798,0;8.4626,-1.4001,0;8.4726,1.3197,0;9.028,.9953,0;7.6316,-1.3967,0;7.0758,-1.0753,0;7.0836,1.0052,0;7.6417,1.3225,0;12.6932,-.7357,0;12.1038,-1.5435,0;12.8025,-1.4343,0;10.8053,-1.966,0;9.8545,-1.6562,0;10.175,-2.2865,0;6.0432,.4688,0;6.0395,-.5312,0;3.2806,2.1646,0;
Duplicates	CHEMBL5197824_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197824_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197824_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197824_p0.sdf