CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108431_m2_p0_t1 (9019)

Formula C₂₀H₂₃N₄O

MW 335.43

InChIKey VRXNWWVVSARIFG-MIKYIACLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

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 2.54

logP 2.8254

PSA 53.43

MR 109.399

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.87367

PM7_Total_Energy_ev -3799.55756

PM7_Electronic_Energy_ev -30614.38954

PM7_Dipole_Debye 20.75813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.914

PM7_LUMO_Energy_ev -3.903

PM7_COSMO_Area_square_ang 362.01

PM7_COSMO_Volue_cubic_ang 411.55

PM7_Electron_Affinity_ev 3.903

PM7_Ionization_Energy_ev 10.914

PM7_Energy_Gap_ev 7.011

PM7_Global_Hardness_ev 3.5055

PM7_Global_Softness_ev 0.2852660105548424

PM7_Chemical_Potential_ev -7.4085

PM7_Electronigativity_ev 7.4085

PM7_Back_Donation_Energy_ev -0.876375

PM7_Electrophilicity_ev 7.828536906290116

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

SMILES c1ccc2c(c1)c3c(ccc(n3)N4CC[NH+](CC4)CC5CC5)[nH]c2=O

Canonical_SMILES O=c1[nH]c2ccc(nc2c2c1cccc2)N1CC[NH+](CC1)CC1CC1

InChI 1/C20H22N4O/c25-20-16-4-2-1-3-15(16)19-17(21-20)7-8-18(22-19)24-11-9-23(10-12-24)13-14-5-6-14/h1-4,7-8,14H,5-6,9-13H2,(H,21,25)/p+1/fC20H23N4O/h21,23H/q+1

InChI_3D 1S/C20H22N4O/c25-20-16-4-2-1-3-15(16)19-17(21-20)7-8-18(22-19)24-11-9-23(10-12-24)13-14-5-6-14/h1-4,7-8,14H,5-6,9-13H2,(H,21,25)/p+1

AuxInfo 1/1/N:1,2,3,4,13,14,5,6,17,18,15,16,20,19,7,8,9,11,10,12,22,21,24,23,25/E:(5,6)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;s13;;;s15;s16;s13s14;s19;s10d11;s9s12;s11s15s16;s17s18s20;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s22;s24;/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;-6.4164,-7.2318,0;-5.6535,-7.8784,0;-4.5522,-2.5768,0;-6.0489,-1.6996,0;-5.0605,-3.444,0;-6.5571,-2.5668,0;-5.4736,-6.8928,0;-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;-6.8009,-7.5514,0;-6.6645,-6.7977,0;-5.1847,-8.0521,0;-5.9059,-8.3101,0;-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;-4.9736,-6.8955,0;-6.2623,-5.2525,0;-5.2767,-5.0835,0;-3.2697,2.1948,0;-6.5367,-3.6102,0;

Duplicates CHEMBL108431_m2_p0_t1;CHEMBL108431_m2_p7_t1;CHEMBL1179983_p0_t1;CHEMBL1179983_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108431_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108431_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108431_m2_p0_t1.sdf

Formula	C₂₀H₂₃N₄O
MW	335.43
InChIKey	VRXNWWVVSARIFG-MIKYIACLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
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	2.54
logP	2.8254
PSA	53.43
MR	109.399
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.87367
PM7_Total_Energy_ev	-3799.55756
PM7_Electronic_Energy_ev	-30614.38954
PM7_Dipole_Debye	20.75813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.914
PM7_LUMO_Energy_ev	-3.903
PM7_COSMO_Area_square_ang	362.01
PM7_COSMO_Volue_cubic_ang	411.55
PM7_Electron_Affinity_ev	3.903
PM7_Ionization_Energy_ev	10.914
PM7_Energy_Gap_ev	7.011
PM7_Global_Hardness_ev	3.5055
PM7_Global_Softness_ev	0.2852660105548424
PM7_Chemical_Potential_ev	-7.4085
PM7_Electronigativity_ev	7.4085
PM7_Back_Donation_Energy_ev	-0.876375
PM7_Electrophilicity_ev	7.828536906290116
OPENEYE_Name	2-[4-(cyclopropylmethyl)piperazin-4-ium-1-yl]-5~{H}-benzo[c][1,5]naphthyridin-6-one
SMILES	c1ccc2c(c1)c3c(ccc(n3)N4CC[NH+](CC4)CC5CC5)[nH]c2=O
Canonical_SMILES	O=c1[nH]c2ccc(nc2c2c1cccc2)N1CC[NH+](CC1)CC1CC1
InChI	1/C20H22N4O/c25-20-16-4-2-1-3-15(16)19-17(21-20)7-8-18(22-19)24-11-9-23(10-12-24)13-14-5-6-14/h1-4,7-8,14H,5-6,9-13H2,(H,21,25)/p+1/fC20H23N4O/h21,23H/q+1
InChI_3D	1S/C20H22N4O/c25-20-16-4-2-1-3-15(16)19-17(21-20)7-8-18(22-19)24-11-9-23(10-12-24)13-14-5-6-14/h1-4,7-8,14H,5-6,9-13H2,(H,21,25)/p+1
AuxInfo	1/1/N:1,2,3,4,13,14,5,6,17,18,15,16,20,19,7,8,9,11,10,12,22,21,24,23,25/E:(5,6)(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;s13;;;s15;s16;s13s14;s19;s10d11;s9s12;s11s15s16;s17s18s20;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s22;s24;/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;-6.4164,-7.2318,0;-5.6535,-7.8784,0;-4.5522,-2.5768,0;-6.0489,-1.6996,0;-5.0605,-3.444,0;-6.5571,-2.5668,0;-5.4736,-6.8928,0;-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;-6.8009,-7.5514,0;-6.6645,-6.7977,0;-5.1847,-8.0521,0;-5.9059,-8.3101,0;-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;-4.9736,-6.8955,0;-6.2623,-5.2525,0;-5.2767,-5.0835,0;-3.2697,2.1948,0;-6.5367,-3.6102,0;
Duplicates	CHEMBL108431_m2_p0_t1;CHEMBL108431_m2_p7_t1;CHEMBL1179983_p0_t1;CHEMBL1179983_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108431_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108431_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108431_m2_p0_t1.sdf