CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12561 (10330)

Formula C₂₃H₂₀N₆O

MW 396.45

InChIKey XXYGTCZJJLTAGH-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.8666

PSA 93.55

MR 115.021

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.90886

PM7_Total_Energy_ev -4506.72695

PM7_Electronic_Energy_ev -35830.36089

PM7_Dipole_Debye 4.17195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev -1.239

PM7_COSMO_Area_square_ang 426.03

PM7_COSMO_Volue_cubic_ang 469.62

PM7_Electron_Affinity_ev 1.239

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -5.35

PM7_Electronigativity_ev 5.35

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 3.4812089515932865

OPENEYE_Name 2-[5-methyl-6-(2-methyl-4-pyridyl)-3-pyridyl]-~{N}-(5-pyrazin-2-yl-2-pyridyl)acetamide

SMILES c1cc(ncc1c2cnccn2)NC(=O)Cc3cc(c(nc3)c4ccnc(c4)C)C

Canonical_SMILES O=C(Nc1ccc(cn1)c1cnccn1)Cc1cnc(c(c1)C)c1ccnc(c1)C

InChI 1/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)/f/h29H

InChI_3D 1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)

AuxInfo 1/1/N:21,22,1,2,3,6,7,8,5,4,23,10,9,11,15,18,14,13,12,16,19,20,17,24,27,25,28,26,29,30/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;d7;;;;s1d9;s3d4;d5s10;s5;s11s12;s13d15;s4;s2;;s15;s18;s14s20;s7d11;s8d16;d10s17;s6d18;s9d19;s19s20;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s29;/rC:;-.8675,.4975,0;-8.4537,3.8657,0;-7.584,5.367,0;-4.3389,3.4925,0;-9.3235,4.3696,0;3.4721,-1.0011,0;2.6024,-1.5049,0;.8675,1.5027,0;-5.2043,1.9886,0;2.6025,.5,0;.8675,.4975,0;-7.5883,4.367,0;-4.3345,2.4925,0;-5.2043,3.9937,0;1.7328,-.0038,0;-6.0741,3.4898,0;-8.4538,5.8709,0;-.8675,1.5027,0;-2.5995,1.4976,0;-5.2043,4.9937,0;-8.4494,6.8709,0;-3.467,1.995,0;3.4679,-.0011,0;1.7284,-1.0087,0;-6.0785,2.4847,0;-9.3279,5.3747,0;0,2.0104,0;-1.735,2.0001,0;-2.5966,.4976,0;0,-.5,0;-1.3001,.2469,0;-8.4537,3.3657,0;-7.1502,5.6158,0;-3.9063,3.7431,0;-9.7561,4.119,0;3.9058,-1.2499,0;2.6045,-2.0049,0;1.3012,1.7514,0;-5.2021,1.4886,0;2.6025,1,0;-5.7043,4.9937,0;-4.7043,4.9938,0;-5.2044,5.4937,0;-8.9494,6.8731,0;-7.9494,6.8687,0;-8.4472,7.3709,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-1.7365,2.5001,0;

Duplicates DB12561

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12561.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12561.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12561.sdf

Formula	C₂₃H₂₀N₆O
MW	396.45
InChIKey	XXYGTCZJJLTAGH-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.8666
PSA	93.55
MR	115.021
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.90886
PM7_Total_Energy_ev	-4506.72695
PM7_Electronic_Energy_ev	-35830.36089
PM7_Dipole_Debye	4.17195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	-1.239
PM7_COSMO_Area_square_ang	426.03
PM7_COSMO_Volue_cubic_ang	469.62
PM7_Electron_Affinity_ev	1.239
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-5.35
PM7_Electronigativity_ev	5.35
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	3.4812089515932865
OPENEYE_Name	2-[5-methyl-6-(2-methyl-4-pyridyl)-3-pyridyl]-~{N}-(5-pyrazin-2-yl-2-pyridyl)acetamide
SMILES	c1cc(ncc1c2cnccn2)NC(=O)Cc3cc(c(nc3)c4ccnc(c4)C)C
Canonical_SMILES	O=C(Nc1ccc(cn1)c1cnccn1)Cc1cnc(c(c1)C)c1ccnc(c1)C
InChI	1/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)/f/h29H
InChI_3D	1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)
AuxInfo	1/1/N:21,22,1,2,3,6,7,8,5,4,23,10,9,11,15,18,14,13,12,16,19,20,17,24,27,25,28,26,29,30/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;d7;;;;s1d9;s3d4;d5s10;s5;s11s12;s13d15;s4;s2;;s15;s18;s14s20;s7d11;s8d16;d10s17;s6d18;s9d19;s19s20;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s29;/rC:;-.8675,.4975,0;-8.4537,3.8657,0;-7.584,5.367,0;-4.3389,3.4925,0;-9.3235,4.3696,0;3.4721,-1.0011,0;2.6024,-1.5049,0;.8675,1.5027,0;-5.2043,1.9886,0;2.6025,.5,0;.8675,.4975,0;-7.5883,4.367,0;-4.3345,2.4925,0;-5.2043,3.9937,0;1.7328,-.0038,0;-6.0741,3.4898,0;-8.4538,5.8709,0;-.8675,1.5027,0;-2.5995,1.4976,0;-5.2043,4.9937,0;-8.4494,6.8709,0;-3.467,1.995,0;3.4679,-.0011,0;1.7284,-1.0087,0;-6.0785,2.4847,0;-9.3279,5.3747,0;0,2.0104,0;-1.735,2.0001,0;-2.5966,.4976,0;0,-.5,0;-1.3001,.2469,0;-8.4537,3.3657,0;-7.1502,5.6158,0;-3.9063,3.7431,0;-9.7561,4.119,0;3.9058,-1.2499,0;2.6045,-2.0049,0;1.3012,1.7514,0;-5.2021,1.4886,0;2.6025,1,0;-5.7043,4.9937,0;-4.7043,4.9938,0;-5.2044,5.4937,0;-8.9494,6.8731,0;-7.9494,6.8687,0;-8.4472,7.3709,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-1.7365,2.5001,0;
Duplicates	DB12561
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12561.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12561.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12561.sdf