CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105995_p0_t1 (6273)

Formula C₁₇H₁₉N₄O

MW 295.36

InChIKey YRVTWLAUEOBDFG-HSGUGOHMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.0452

PSA 53.43

MR 97.0924

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.60235

PM7_Total_Energy_ev -3377.66734

PM7_Electronic_Energy_ev -25528.20396

PM7_Dipole_Debye 24.05445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.982

PM7_LUMO_Energy_ev -4.129

PM7_COSMO_Area_square_ang 315.29

PM7_COSMO_Volue_cubic_ang 354.82

PM7_Electron_Affinity_ev 4.129

PM7_Ionization_Energy_ev 10.982

PM7_Energy_Gap_ev 6.853

PM7_Global_Hardness_ev 3.4265

PM7_Global_Softness_ev 0.29184298847220197

PM7_Chemical_Potential_ev -7.5555

PM7_Electronigativity_ev 7.5555

PM7_Back_Donation_Energy_ev -0.856625

PM7_Electrophilicity_ev 8.330013169414855

OPENEYE_Name 2-(4-methylpiperazin-4-ium-1-yl)-5~{H}-benzo[c][1,5]naphthyridin-6-one

SMILES c1ccc2c(c1)c3c(ccc(n3)N4CC[NH+](CC4)C)[nH]c2=O

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc2c(n1)c1ccccc1c(=O)[nH]2

InChI 1/C17H18N4O/c1-20-8-10-21(11-9-20)15-7-6-14-16(19-15)12-4-2-3-5-13(12)17(22)18-14/h2-7H,8-11H2,1H3,(H,18,22)/p+1/fC17H19N4O/h18,20H/q+1

InChI_3D 1S/C17H18N4O/c1-20-8-10-21(11-9-20)15-7-6-14-16(19-15)12-4-2-3-5-13(12)17(22)18-14/h2-7H,8-11H2,1H3,(H,18,22)/p+1

AuxInfo 1/1/N:17,1,2,3,4,5,6,15,16,13,14,7,8,9,11,10,12,19,18,21,20,22/E:(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;s13;s14;;s10d11;s9s12;s11s13s14;s15s16s17;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s21;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-.5031,.8809,0;-4.5316,.8935,0;-5.0414,.0275,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-3.0336,.0142,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-4.5522,-2.5768,0;-6.0489,-1.6996,0;-5.0605,-3.444,0;-6.5571,-2.5668,0;-5.7695,-5.168,0;-3.5356,-.8539,0;-3.0211,1.761,0;-5.049,-1.7089,0;-6.0654,-3.4432,0;-1.509,2.624,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-.2525,1.3136,0;-4.7786,1.3282,0;-5.5414,.031,0;-4.1677,-2.2573,0;-4.171,-2.9004,0;-6.5175,-1.5251,0;-5.958,-1.208,0;-4.5914,-3.6172,0;-5.1486,-3.9361,0;-6.9435,-2.8842,0;-6.9374,-2.2421,0;-5.2767,-5.0835,0;-6.2623,-5.2525,0;-5.685,-5.6608,0;-3.2697,2.1948,0;-6.5367,-3.6102,0;

Duplicates CHEMBL105995_p0_t1;CHEMBL105995_p7_t1;CHEMBL322264_m2_p0_t1;CHEMBL322264_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105995_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105995_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105995_p0_t1.sdf

Formula	C₁₇H₁₉N₄O
MW	295.36
InChIKey	YRVTWLAUEOBDFG-HSGUGOHMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.0452
PSA	53.43
MR	97.0924
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.60235
PM7_Total_Energy_ev	-3377.66734
PM7_Electronic_Energy_ev	-25528.20396
PM7_Dipole_Debye	24.05445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.982
PM7_LUMO_Energy_ev	-4.129
PM7_COSMO_Area_square_ang	315.29
PM7_COSMO_Volue_cubic_ang	354.82
PM7_Electron_Affinity_ev	4.129
PM7_Ionization_Energy_ev	10.982
PM7_Energy_Gap_ev	6.853
PM7_Global_Hardness_ev	3.4265
PM7_Global_Softness_ev	0.29184298847220197
PM7_Chemical_Potential_ev	-7.5555
PM7_Electronigativity_ev	7.5555
PM7_Back_Donation_Energy_ev	-0.856625
PM7_Electrophilicity_ev	8.330013169414855
OPENEYE_Name	2-(4-methylpiperazin-4-ium-1-yl)-5~{H}-benzo[c][1,5]naphthyridin-6-one
SMILES	c1ccc2c(c1)c3c(ccc(n3)N4CC[NH+](CC4)C)[nH]c2=O
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc2c(n1)c1ccccc1c(=O)[nH]2
InChI	1/C17H18N4O/c1-20-8-10-21(11-9-20)15-7-6-14-16(19-15)12-4-2-3-5-13(12)17(22)18-14/h2-7H,8-11H2,1H3,(H,18,22)/p+1/fC17H19N4O/h18,20H/q+1
InChI_3D	1S/C17H18N4O/c1-20-8-10-21(11-9-20)15-7-6-14-16(19-15)12-4-2-3-5-13(12)17(22)18-14/h2-7H,8-11H2,1H3,(H,18,22)/p+1
AuxInfo	1/1/N:17,1,2,3,4,5,6,15,16,13,14,7,8,9,11,10,12,19,18,21,20,22/E:(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;s13;s14;;s10d11;s9s12;s11s13s14;s15s16s17;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s21;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-.5031,.8809,0;-4.5316,.8935,0;-5.0414,.0275,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-3.0336,.0142,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-4.5522,-2.5768,0;-6.0489,-1.6996,0;-5.0605,-3.444,0;-6.5571,-2.5668,0;-5.7695,-5.168,0;-3.5356,-.8539,0;-3.0211,1.761,0;-5.049,-1.7089,0;-6.0654,-3.4432,0;-1.509,2.624,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-.2525,1.3136,0;-4.7786,1.3282,0;-5.5414,.031,0;-4.1677,-2.2573,0;-4.171,-2.9004,0;-6.5175,-1.5251,0;-5.958,-1.208,0;-4.5914,-3.6172,0;-5.1486,-3.9361,0;-6.9435,-2.8842,0;-6.9374,-2.2421,0;-5.2767,-5.0835,0;-6.2623,-5.2525,0;-5.685,-5.6608,0;-3.2697,2.1948,0;-6.5367,-3.6102,0;
Duplicates	CHEMBL105995_p0_t1;CHEMBL105995_p7_t1;CHEMBL322264_m2_p0_t1;CHEMBL322264_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105995_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105995_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105995_p0_t1.sdf