CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105995_p0_t0 (6272)

Formula C₁₇H₁₈N₄O

MW 294.36

InChIKey YRVTWLAUEOBDFG-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.2433

PSA 52.49

MR 95.327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.13244

PM7_Total_Energy_ev -3369.91849

PM7_Electronic_Energy_ev -25164.89276

PM7_Dipole_Debye 3.04171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.132

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 312.48

PM7_COSMO_Volue_cubic_ang 347.83

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 8.132

PM7_Energy_Gap_ev 7.078

PM7_Global_Hardness_ev 3.539

PM7_Global_Softness_ev 0.2825656965244419

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -0.88475

PM7_Electrophilicity_ev 2.9804533766600736

OPENEYE_Name 2-(4-methylpiperazin-1-yl)benzo[c][1,5]naphthyridin-6-ol

SMILES c1ccc2c(c1)c3c(ccc(n3)N4CCN(CC4)C)nc2O

Canonical_SMILES CN1CCN(CC1)c1ccc2c(n1)c1ccccc1c(n2)O

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)/f/h22H

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)

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:40nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;s13;s14;;s10d11;s9d12;s11s13s14;s15s16s17;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s22;/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;-6.5711,-4.3059,0;-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;-6.1397,-4.5588,0;-7.0025,-4.0531,0;-6.8239,-4.7373,0;-1.7571,3.0581,0;

Duplicates CHEMBL105995_p0_t0;CHEMBL322264_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105995_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105995_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105995_p0_t0.sdf

Formula	C₁₇H₁₈N₄O
MW	294.36
InChIKey	YRVTWLAUEOBDFG-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.2433
PSA	52.49
MR	95.327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.13244
PM7_Total_Energy_ev	-3369.91849
PM7_Electronic_Energy_ev	-25164.89276
PM7_Dipole_Debye	3.04171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.132
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	312.48
PM7_COSMO_Volue_cubic_ang	347.83
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	8.132
PM7_Energy_Gap_ev	7.078
PM7_Global_Hardness_ev	3.539
PM7_Global_Softness_ev	0.2825656965244419
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-0.88475
PM7_Electrophilicity_ev	2.9804533766600736
OPENEYE_Name	2-(4-methylpiperazin-1-yl)benzo[c][1,5]naphthyridin-6-ol
SMILES	c1ccc2c(c1)c3c(ccc(n3)N4CCN(CC4)C)nc2O
Canonical_SMILES	CN1CCN(CC1)c1ccc2c(n1)c1ccccc1c(n2)O
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)/f/h22H
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)
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:40nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;s13;s14;;s10d11;s9d12;s11s13s14;s15s16s17;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s22;/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;-6.5711,-4.3059,0;-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;-6.1397,-4.5588,0;-7.0025,-4.0531,0;-6.8239,-4.7373,0;-1.7571,3.0581,0;
Duplicates	CHEMBL105995_p0_t0;CHEMBL322264_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105995_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105995_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105995_p0_t0.sdf