CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15393 (12433)

Formula C₂₀H₁₆ClN₅O₃

MW 409.83

InChIKey QFCXANHHBCGMAS-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 4.4173

PSA 102.17

MR 108.128

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.372

PM7_Total_Energy_ev -4753.33161

PM7_Electronic_Energy_ev -35275.10902

PM7_Dipole_Debye 8.4671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 416.38

PM7_COSMO_Volue_cubic_ang 446.53

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -4.9135

PM7_Electronigativity_ev 4.9135

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 3.234956753316361

OPENEYE_Name 4-[[4-(4-chloroanilino)furo[2,3-d]pyridazin-7-yl]oxymethyl]-~{N}-methyl-pyridine-2-carboxamide

SMILES c1cc(ccc1Nc2c3ccoc3c(nn2)OCc4ccnc(c4)C(=O)NC)Cl

Canonical_SMILES CNC(=O)c1nccc(c1)COc1nnc(c2c1occ2)Nc1ccc(cc1)Cl

InChI 1/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25)/f/h22,24H

InChI_3D 1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25)

AuxInfo 1/1/N:19,3,4,1,2,5,6,8,9,7,20,11,14,12,10,15,13,16,18,17,29,25,21,24,22,23,26,27,28/E:(2,3)(4,5)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6;s6;s5d7;s1d2;d10;s3d4;s7;s10;s13;s15;;s11;s8d15;d16;d17s22;s12s16;s18s19;d18;s9s13;s17s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s24;s25;/rC:.0036,-2.9974,0;-.8631,-1.4944,0;-.8672,-3.4995,0;-1.7339,-1.9965,0;-1.7286,3.0113,0;2.6938,-.3125,0;-.8611,4.5138,0;-2.5992,3.5139,0;3.2858,.5023,0;1.736,-.0012,0;-.864,3.5138,0;.0012,-1.9973,0;1.736,1.0058,0;-1.7404,-3.0016,0;-1.7317,5.0164,0;.868,-.4978,0;.868,1.5138,0;-1.7287,6.0164,0;-2.5903,7.519,0;.002,3.0138,0;-2.6051,4.519,0;;0,1.0058,0;.8675,-1.4978,0;-2.5933,6.519,0;-.8612,6.5139,0;2.6938,1.3169,0;.868,2.5138,0;-2.6067,-3.5012,0;.4368,-3.247,0;-.8622,-.9944,0;-.866,-3.9995,0;-2.1661,-1.745,0;-1.7279,2.5113,0;2.8483,-.788,0;-.4278,4.7632,0;-3.0314,3.2626,0;3.7858,.5023,0;-3.0903,7.5205,0;-2.0903,7.5175,0;-2.5888,8.019,0;.252,3.4468,0;-.248,2.5808,0;1.3004,-1.748,0;-3.027,6.2703,0;

Duplicates DB15393

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15393.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15393.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15393.sdf

Formula	C₂₀H₁₆ClN₅O₃
MW	409.83
InChIKey	QFCXANHHBCGMAS-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	4.4173
PSA	102.17
MR	108.128
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.372
PM7_Total_Energy_ev	-4753.33161
PM7_Electronic_Energy_ev	-35275.10902
PM7_Dipole_Debye	8.4671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	416.38
PM7_COSMO_Volue_cubic_ang	446.53
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-4.9135
PM7_Electronigativity_ev	4.9135
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	3.234956753316361
OPENEYE_Name	4-[[4-(4-chloroanilino)furo[2,3-d]pyridazin-7-yl]oxymethyl]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc(ccc1Nc2c3ccoc3c(nn2)OCc4ccnc(c4)C(=O)NC)Cl
Canonical_SMILES	CNC(=O)c1nccc(c1)COc1nnc(c2c1occ2)Nc1ccc(cc1)Cl
InChI	1/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25)/f/h22,24H
InChI_3D	1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25)
AuxInfo	1/1/N:19,3,4,1,2,5,6,8,9,7,20,11,14,12,10,15,13,16,18,17,29,25,21,24,22,23,26,27,28/E:(2,3)(4,5)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6;s6;s5d7;s1d2;d10;s3d4;s7;s10;s13;s15;;s11;s8d15;d16;d17s22;s12s16;s18s19;d18;s9s13;s17s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s24;s25;/rC:.0036,-2.9974,0;-.8631,-1.4944,0;-.8672,-3.4995,0;-1.7339,-1.9965,0;-1.7286,3.0113,0;2.6938,-.3125,0;-.8611,4.5138,0;-2.5992,3.5139,0;3.2858,.5023,0;1.736,-.0012,0;-.864,3.5138,0;.0012,-1.9973,0;1.736,1.0058,0;-1.7404,-3.0016,0;-1.7317,5.0164,0;.868,-.4978,0;.868,1.5138,0;-1.7287,6.0164,0;-2.5903,7.519,0;.002,3.0138,0;-2.6051,4.519,0;;0,1.0058,0;.8675,-1.4978,0;-2.5933,6.519,0;-.8612,6.5139,0;2.6938,1.3169,0;.868,2.5138,0;-2.6067,-3.5012,0;.4368,-3.247,0;-.8622,-.9944,0;-.866,-3.9995,0;-2.1661,-1.745,0;-1.7279,2.5113,0;2.8483,-.788,0;-.4278,4.7632,0;-3.0314,3.2626,0;3.7858,.5023,0;-3.0903,7.5205,0;-2.0903,7.5175,0;-2.5888,8.019,0;.252,3.4468,0;-.248,2.5808,0;1.3004,-1.748,0;-3.027,6.2703,0;
Duplicates	DB15393
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15393.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15393.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15393.sdf