CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189461_p7 (2531536)

Formula C₂₃H₃₃N₆O

MW 409.55

InChIKey ZOMQASFZVQEKHR-KQOPJDJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.92

PSA 93.65

MR 127.31

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.66349

PM7_Total_Energy_ev -4676.69424

PM7_Electronic_Energy_ev -42648.01725

PM7_Dipole_Debye 37.57177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.265

PM7_LUMO_Energy_ev -3.921

PM7_COSMO_Area_square_ang 431.55

PM7_COSMO_Volue_cubic_ang 508.46

PM7_Electron_Affinity_ev 3.921

PM7_Ionization_Energy_ev 10.265

PM7_Energy_Gap_ev 6.344

PM7_Global_Hardness_ev 3.172

PM7_Global_Softness_ev 0.31525851197982346

PM7_Chemical_Potential_ev -7.093

PM7_Electronigativity_ev 7.093

PM7_Back_Donation_Energy_ev -0.793

PM7_Electrophilicity_ev 7.930430170239596

OPENEYE_Name 8-amino-2-cyclohexyl-5-[1-(piperidin-1-ium-4-ylmethyl)pyrazol-4-yl]-3,4-dihydro-2,7-naphthyridin-1-one

SMILES c1c(c2c(c(n1)N)C(=O)N(CC2)C3CCCCC3)c4cnn(c4)CC5CC[NH2+]CC5

Canonical_SMILES Nc1ncc(c2c1C(=O)N(CC2)C1CCCCC1)c1cnn(c1)CC1CC[NH2+]CC1

InChI 1/C23H32N6O/c24-22-21-19(8-11-29(23(21)30)18-4-2-1-3-5-18)20(13-26-22)17-12-27-28(15-17)14-16-6-9-25-10-7-16/h12-13,15-16,18,25H,1-11,14H2,(H2,24,26)/p+1/fC23H33N6O/h25H,24H2/q+1

InChI_3D 1S/C23H32N6O/c24-22-21-19(8-11-29(23(21)30)18-4-2-1-3-5-18)20(13-26-22)17-12-27-28(15-17)14-16-6-9-25-10-7-16/h12-13,15-16,18,25H,1-11,14H2,(H2,24,26)/p+1

AuxInfo 1/1/N:11,12,13,14,15,16,17,10,19,20,18,2,1,23,3,21,5,22,7,4,6,8,9,29,27,24,25,26,28,30/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3s4;;s4d6;s6;s6;s7;;s11;s11;s12;s13;;;s10;s16;s17;s16s17;s14s15;s21;s1d8;d2;s3s23s25;s19s20;s9s18s22;s8;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s27;s29;s29;s27;/rC:-.8707,.4993,0;.8099,-1.5879,0;-.8078,-1.5906,0;;.0011,-1,0;.8707,1.5082,0;.8664,.4993,0;0,2.0178,0;1.7418,2.0118,0;1.7332,-.006,0;4.8282,4.2544,0;3.8423,4.087,0;5.4707,3.4881,0;3.4954,3.1435,0;5.1237,2.5447,0;-2.3835,-5.7322,0;-2.8065,-4.0495,0;2.6098,.492,0;-3.3584,-5.9772,0;-3.7814,-4.2946,0;-2.1125,-4.7695,0;4.1343,2.3676,0;-1.0853,-3.3527,0;-.8707,1.5082,0;.5063,-2.5412,0;-.4983,-2.5432,0;-4.0622,-5.2597,0;2.6141,1.5007,0;0,3.0178,0;1.7447,3.0118,0;-1.3033,.2487,0;1.285,-1.4321,0;-1.2835,-1.4366,0;2.0523,-.391,0;1.4099,-.3874,0;5.2619,4.5034,0;4.6593,4.725,0;3.845,4.587,0;3.3503,4.1759,0;5.9031,3.237,0;5.7926,3.8706,0;3.0637,3.3959,0;3.1712,2.7629,0;5.124,2.0447,0;5.616,2.4571,0;-1.886,-5.7825,0;-2.3472,-6.2308,0;-3.0103,-3.5929,0;-2.392,-3.7699,0;3.1026,.5763,0;2.778,.0211,0;-3.1532,-6.4332,0;-3.7712,-6.2593,0;-4.2785,-4.2413,0;-3.8162,-3.7958,0;-1.6625,-4.9874,0;4.3046,1.8975,0;-1.4901,-3.0592,0;-.6805,-3.6462,0;-4.3546,-5.6653,0;-.433,3.2678,0;.433,3.2678,0;-4.5116,-5.0405,0;

Duplicates CHEMBL5189461_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189461_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189461_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189461_p7.sdf

Formula	C₂₃H₃₃N₆O
MW	409.55
InChIKey	ZOMQASFZVQEKHR-KQOPJDJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.92
PSA	93.65
MR	127.31
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.66349
PM7_Total_Energy_ev	-4676.69424
PM7_Electronic_Energy_ev	-42648.01725
PM7_Dipole_Debye	37.57177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.265
PM7_LUMO_Energy_ev	-3.921
PM7_COSMO_Area_square_ang	431.55
PM7_COSMO_Volue_cubic_ang	508.46
PM7_Electron_Affinity_ev	3.921
PM7_Ionization_Energy_ev	10.265
PM7_Energy_Gap_ev	6.344
PM7_Global_Hardness_ev	3.172
PM7_Global_Softness_ev	0.31525851197982346
PM7_Chemical_Potential_ev	-7.093
PM7_Electronigativity_ev	7.093
PM7_Back_Donation_Energy_ev	-0.793
PM7_Electrophilicity_ev	7.930430170239596
OPENEYE_Name	8-amino-2-cyclohexyl-5-[1-(piperidin-1-ium-4-ylmethyl)pyrazol-4-yl]-3,4-dihydro-2,7-naphthyridin-1-one
SMILES	c1c(c2c(c(n1)N)C(=O)N(CC2)C3CCCCC3)c4cnn(c4)CC5CC[NH2+]CC5
Canonical_SMILES	Nc1ncc(c2c1C(=O)N(CC2)C1CCCCC1)c1cnn(c1)CC1CC[NH2+]CC1
InChI	1/C23H32N6O/c24-22-21-19(8-11-29(23(21)30)18-4-2-1-3-5-18)20(13-26-22)17-12-27-28(15-17)14-16-6-9-25-10-7-16/h12-13,15-16,18,25H,1-11,14H2,(H2,24,26)/p+1/fC23H33N6O/h25H,24H2/q+1
InChI_3D	1S/C23H32N6O/c24-22-21-19(8-11-29(23(21)30)18-4-2-1-3-5-18)20(13-26-22)17-12-27-28(15-17)14-16-6-9-25-10-7-16/h12-13,15-16,18,25H,1-11,14H2,(H2,24,26)/p+1
AuxInfo	1/1/N:11,12,13,14,15,16,17,10,19,20,18,2,1,23,3,21,5,22,7,4,6,8,9,29,27,24,25,26,28,30/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2d3s4;;s4d6;s6;s6;s7;;s11;s11;s12;s13;;;s10;s16;s17;s16s17;s14s15;s21;s1d8;d2;s3s23s25;s19s20;s9s18s22;s8;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s27;s29;s29;s27;/rC:-.8707,.4993,0;.8099,-1.5879,0;-.8078,-1.5906,0;;.0011,-1,0;.8707,1.5082,0;.8664,.4993,0;0,2.0178,0;1.7418,2.0118,0;1.7332,-.006,0;4.8282,4.2544,0;3.8423,4.087,0;5.4707,3.4881,0;3.4954,3.1435,0;5.1237,2.5447,0;-2.3835,-5.7322,0;-2.8065,-4.0495,0;2.6098,.492,0;-3.3584,-5.9772,0;-3.7814,-4.2946,0;-2.1125,-4.7695,0;4.1343,2.3676,0;-1.0853,-3.3527,0;-.8707,1.5082,0;.5063,-2.5412,0;-.4983,-2.5432,0;-4.0622,-5.2597,0;2.6141,1.5007,0;0,3.0178,0;1.7447,3.0118,0;-1.3033,.2487,0;1.285,-1.4321,0;-1.2835,-1.4366,0;2.0523,-.391,0;1.4099,-.3874,0;5.2619,4.5034,0;4.6593,4.725,0;3.845,4.587,0;3.3503,4.1759,0;5.9031,3.237,0;5.7926,3.8706,0;3.0637,3.3959,0;3.1712,2.7629,0;5.124,2.0447,0;5.616,2.4571,0;-1.886,-5.7825,0;-2.3472,-6.2308,0;-3.0103,-3.5929,0;-2.392,-3.7699,0;3.1026,.5763,0;2.778,.0211,0;-3.1532,-6.4332,0;-3.7712,-6.2593,0;-4.2785,-4.2413,0;-3.8162,-3.7958,0;-1.6625,-4.9874,0;4.3046,1.8975,0;-1.4901,-3.0592,0;-.6805,-3.6462,0;-4.3546,-5.6653,0;-.433,3.2678,0;.433,3.2678,0;-4.5116,-5.0405,0;
Duplicates	CHEMBL5189461_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189461_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189461_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189461_p7.sdf