CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108431_m2_p0_t0 (9018)

Formula C₂₀H₂₂N₄O

MW 334.42

InChIKey VRXNWWVVSARIFG-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

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 2.52

logP 3.0235

PSA 52.49

MR 107.634

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.94584

PM7_Total_Energy_ev -3791.57059

PM7_Electronic_Energy_ev -30214.21309

PM7_Dipole_Debye 2.83589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.13

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 360.37

PM7_COSMO_Volue_cubic_ang 405.65

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 8.13

PM7_Energy_Gap_ev 7.076

PM7_Global_Hardness_ev 3.538

PM7_Global_Softness_ev 0.2826455624646693

PM7_Chemical_Potential_ev -4.592

PM7_Electronigativity_ev 4.592

PM7_Back_Donation_Energy_ev -0.8845

PM7_Electrophilicity_ev 2.9799977388355003

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

SMILES c1ccc2c(c1)c3c(ccc(n3)N4CCN(CC4)CC5CC5)nc2O

Canonical_SMILES Oc1nc2ccc(nc2c2c1cccc2)N1CCN(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)/f/h25H

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)

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:47nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;s13;;;s15;s16;s13s14;s19;s10d11;s9d12;s11s15s16;s17s18s20;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s25;/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;-8.3954,-5.4676,0;-8.2286,-6.4536,0;-4.5522,-2.5768,0;-6.0489,-1.6996,0;-5.0605,-3.444,0;-6.5571,-2.5668,0;-7.456,-5.8157,0;-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;-8.8954,-5.4643,0;-8.3056,-4.9757,0;-7.9819,-6.8885,0;-8.6997,-6.6212,0;-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;-7.0753,-6.1399,0;-7.0025,-4.0531,0;-6.1397,-4.5588,0;-1.7571,3.0581,0;

Duplicates CHEMBL108431_m2_p0_t0;CHEMBL1179983_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108431_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108431_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108431_m2_p0_t0.sdf

Formula	C₂₀H₂₂N₄O
MW	334.42
InChIKey	VRXNWWVVSARIFG-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
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	2.52
logP	3.0235
PSA	52.49
MR	107.634
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.94584
PM7_Total_Energy_ev	-3791.57059
PM7_Electronic_Energy_ev	-30214.21309
PM7_Dipole_Debye	2.83589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.13
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	360.37
PM7_COSMO_Volue_cubic_ang	405.65
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	8.13
PM7_Energy_Gap_ev	7.076
PM7_Global_Hardness_ev	3.538
PM7_Global_Softness_ev	0.2826455624646693
PM7_Chemical_Potential_ev	-4.592
PM7_Electronigativity_ev	4.592
PM7_Back_Donation_Energy_ev	-0.8845
PM7_Electrophilicity_ev	2.9799977388355003
OPENEYE_Name	2-[4-(cyclopropylmethyl)piperazin-1-yl]benzo[c][1,5]naphthyridin-6-ol
SMILES	c1ccc2c(c1)c3c(ccc(n3)N4CCN(CC4)CC5CC5)nc2O
Canonical_SMILES	Oc1nc2ccc(nc2c2c1cccc2)N1CCN(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)/f/h25H
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)
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:47nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;s13;;;s15;s16;s13s14;s19;s10d11;s9d12;s11s15s16;s17s18s20;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s25;/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;-8.3954,-5.4676,0;-8.2286,-6.4536,0;-4.5522,-2.5768,0;-6.0489,-1.6996,0;-5.0605,-3.444,0;-6.5571,-2.5668,0;-7.456,-5.8157,0;-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;-8.8954,-5.4643,0;-8.3056,-4.9757,0;-7.9819,-6.8885,0;-8.6997,-6.6212,0;-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;-7.0753,-6.1399,0;-7.0025,-4.0531,0;-6.1397,-4.5588,0;-1.7571,3.0581,0;
Duplicates	CHEMBL108431_m2_p0_t0;CHEMBL1179983_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108431_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108431_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108431_m2_p0_t0.sdf