CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15028 (12187)

Formula C₂₄H₂₀ClN₅O₃

MW 461.91

InChIKey CKTWQGHVNRYNCM-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 4.5921

PSA 99.12

MR 123.971

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.31828

PM7_Total_Energy_ev -5299.67193

PM7_Electronic_Energy_ev -46063.89948

PM7_Dipole_Debye 4.56307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -1.32

PM7_COSMO_Area_square_ang 432.86

PM7_COSMO_Volue_cubic_ang 525.19

PM7_Electron_Affinity_ev 1.32

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 3.434990875912409

OPENEYE_Name 5-(5-chloro-3-pyridyl)-~{N}-[(5,6-dimethoxy-2-pyridyl)methyl]-2-(2-pyridyl)pyridine-3-carboxamide

SMILES c1ccnc(c1)c2c(cc(cn2)c3cc(cnc3)Cl)C(=O)NCc4ccc(c(n4)OC)OC

Canonical_SMILES COc1nc(CNC(=O)c2cc(cnc2c2ccccn2)c2cncc(c2)Cl)ccc1OC

InChI 1/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31)/f/h29H

InChI_3D 1S/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31)

AuxInfo 1/1/N:22,23,1,2,4,5,3,8,7,6,9,10,11,24,13,12,16,19,14,17,15,18,21,20,33,25,26,27,29,28,30,31,32/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;;;;d6s10;d7s9s12;s6;s3;s7d11;d4;d14s17;s5;d15;s14;;;s19;d9s11;d8s17;d10s18;d19s20;s21s24;d21;s15s22;s20s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:;-.8675,.4975,0;-1.7203,7.0156,0;.8675,.4975,0;-.855,6.5143,0;2.6025,3.5028,0;5.2028,3.0091,0;-.8675,1.5027,0;4.3353,4.5118,0;3.47,2.0001,0;6.0703,4.5118,0;3.47,3.0053,0;4.3353,3.5066,0;1.735,3.0053,0;-2.59,6.5219,0;6.0703,3.5066,0;.8675,1.5027,0;1.735,2.0001,0;-.8595,5.5091,0;-2.5944,5.5167,0;.8697,3.5066,0;-4.322,6.5321,0;-3.4715,4.0232,0;.0058,5.0079,0;5.2028,5.0195,0;0,2.0104,0;2.6025,1.4924,0;-1.7292,5.0052,0;.8711,4.5066,0;.0029,3.0079,0;-3.4531,7.027,0;-3.4641,5.0231,0;6.9356,3.0053,0;0,-.5,0;-1.3001,.2469,0;-1.7181,7.5156,0;1.3001,.2469,0;-.4213,6.763,0;2.6025,4.0028,0;5.2028,2.5091,0;-1.3012,1.7514,0;3.9015,4.7605,0;3.9037,1.7514,0;6.504,4.7605,0;-4.0746,6.0976,0;-4.5695,6.9665,0;-4.7565,6.2846,0;-3.9715,4.0268,0;-2.9715,4.0195,0;-3.4751,3.5232,0;-.2448,4.5752,0;.2565,5.4405,0;1.3045,4.756,0;

Duplicates DB15028

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15028.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15028.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15028.sdf

Formula	C₂₄H₂₀ClN₅O₃
MW	461.91
InChIKey	CKTWQGHVNRYNCM-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	4.5921
PSA	99.12
MR	123.971
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.31828
PM7_Total_Energy_ev	-5299.67193
PM7_Electronic_Energy_ev	-46063.89948
PM7_Dipole_Debye	4.56307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-1.32
PM7_COSMO_Area_square_ang	432.86
PM7_COSMO_Volue_cubic_ang	525.19
PM7_Electron_Affinity_ev	1.32
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	3.434990875912409
OPENEYE_Name	5-(5-chloro-3-pyridyl)-~{N}-[(5,6-dimethoxy-2-pyridyl)methyl]-2-(2-pyridyl)pyridine-3-carboxamide
SMILES	c1ccnc(c1)c2c(cc(cn2)c3cc(cnc3)Cl)C(=O)NCc4ccc(c(n4)OC)OC
Canonical_SMILES	COc1nc(CNC(=O)c2cc(cnc2c2ccccn2)c2cncc(c2)Cl)ccc1OC
InChI	1/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31)/f/h29H
InChI_3D	1S/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31)
AuxInfo	1/1/N:22,23,1,2,4,5,3,8,7,6,9,10,11,24,13,12,16,19,14,17,15,18,21,20,33,25,26,27,29,28,30,31,32/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;;;;d6s10;d7s9s12;s6;s3;s7d11;d4;d14s17;s5;d15;s14;;;s19;d9s11;d8s17;d10s18;d19s20;s21s24;d21;s15s22;s20s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:;-.8675,.4975,0;-1.7203,7.0156,0;.8675,.4975,0;-.855,6.5143,0;2.6025,3.5028,0;5.2028,3.0091,0;-.8675,1.5027,0;4.3353,4.5118,0;3.47,2.0001,0;6.0703,4.5118,0;3.47,3.0053,0;4.3353,3.5066,0;1.735,3.0053,0;-2.59,6.5219,0;6.0703,3.5066,0;.8675,1.5027,0;1.735,2.0001,0;-.8595,5.5091,0;-2.5944,5.5167,0;.8697,3.5066,0;-4.322,6.5321,0;-3.4715,4.0232,0;.0058,5.0079,0;5.2028,5.0195,0;0,2.0104,0;2.6025,1.4924,0;-1.7292,5.0052,0;.8711,4.5066,0;.0029,3.0079,0;-3.4531,7.027,0;-3.4641,5.0231,0;6.9356,3.0053,0;0,-.5,0;-1.3001,.2469,0;-1.7181,7.5156,0;1.3001,.2469,0;-.4213,6.763,0;2.6025,4.0028,0;5.2028,2.5091,0;-1.3012,1.7514,0;3.9015,4.7605,0;3.9037,1.7514,0;6.504,4.7605,0;-4.0746,6.0976,0;-4.5695,6.9665,0;-4.7565,6.2846,0;-3.9715,4.0268,0;-2.9715,4.0195,0;-3.4751,3.5232,0;-.2448,4.5752,0;.2565,5.4405,0;1.3045,4.756,0;
Duplicates	DB15028
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15028.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15028.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15028.sdf