CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04879 (5236)

Formula C₂₀H₁₅ClN₄

MW 346.82

InChIKey YCOYDOIWSSHVCK-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 5.0856

PSA 50.7

MR 101.34

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.20706

PM7_Total_Energy_ev -3668.93643

PM7_Electronic_Energy_ev -27689.51894

PM7_Dipole_Debye 7.58312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -1.45

PM7_COSMO_Area_square_ang 357.37

PM7_COSMO_Volue_cubic_ang 399.21

PM7_Electron_Affinity_ev 1.45

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 7.207

PM7_Global_Hardness_ev 3.6035

PM7_Global_Softness_ev 0.2775079783543777

PM7_Chemical_Potential_ev -5.0535

PM7_Electronigativity_ev 5.0535

PM7_Back_Donation_Energy_ev -0.900875

PM7_Electrophilicity_ev 3.5434802622450396

OPENEYE_Name ~{N}-(4-chlorophenyl)-4-(4-pyridylmethyl)phthalazin-1-amine

SMILES c1ccc2c(c1)c(nnc2Nc3ccc(cc3)Cl)Cc4ccncc4

Canonical_SMILES Clc1ccc(cc1)Nc1nnc(c2c1cccc2)Cc1ccncc1

InChI 1/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)/f/h23H

InChI_3D 1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,20,15,17,16,13,14,18,19,25,21,24,22,23/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;d4s13;s9d10;s5d6;s7d8;s13;s14;s15s18;s11d12;d18;d19s22;s16s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s24;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4666,-4.0047,0;4.3343,-2.5023,0;4.3371,-4.5074,0;5.2048,-3.005,0;1.727,3.0019,0;3.462,3.0065,0;1.7243,4.0071,0;3.4593,4.0117,0;1.7358,0,0;1.7371,-1.0057,0;2.5959,2.5067,0;3.4696,-3.0047,0;5.2106,-4.0101,0;2.6012,.5067,0;2.6038,-1.5046,0;2.5985,1.5067,0;2.5905,4.5171,0;3.4735,.0022,0;3.4748,-1.0035,0;2.6037,-2.5046,0;6.0766,-4.5102,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.0332,-4.254,0;4.3336,-2.0023,0;4.3356,-5.0074,0;5.6371,-2.7538,0;1.2951,2.7501,0;3.8953,2.757,0;1.2899,4.2546,0;3.8924,4.2616,0;3.0985,1.508,0;2.0985,1.5054,0;2.1706,-2.7545,0;

Duplicates DB04879

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04879.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04879.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04879.sdf

Formula	C₂₀H₁₅ClN₄
MW	346.82
InChIKey	YCOYDOIWSSHVCK-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	5.0856
PSA	50.7
MR	101.34
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.20706
PM7_Total_Energy_ev	-3668.93643
PM7_Electronic_Energy_ev	-27689.51894
PM7_Dipole_Debye	7.58312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-1.45
PM7_COSMO_Area_square_ang	357.37
PM7_COSMO_Volue_cubic_ang	399.21
PM7_Electron_Affinity_ev	1.45
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	7.207
PM7_Global_Hardness_ev	3.6035
PM7_Global_Softness_ev	0.2775079783543777
PM7_Chemical_Potential_ev	-5.0535
PM7_Electronigativity_ev	5.0535
PM7_Back_Donation_Energy_ev	-0.900875
PM7_Electrophilicity_ev	3.5434802622450396
OPENEYE_Name	~{N}-(4-chlorophenyl)-4-(4-pyridylmethyl)phthalazin-1-amine
SMILES	c1ccc2c(c1)c(nnc2Nc3ccc(cc3)Cl)Cc4ccncc4
Canonical_SMILES	Clc1ccc(cc1)Nc1nnc(c2c1cccc2)Cc1ccncc1
InChI	1/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)/f/h23H
InChI_3D	1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,20,15,17,16,13,14,18,19,25,21,24,22,23/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;d4s13;s9d10;s5d6;s7d8;s13;s14;s15s18;s11d12;d18;d19s22;s16s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s24;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4666,-4.0047,0;4.3343,-2.5023,0;4.3371,-4.5074,0;5.2048,-3.005,0;1.727,3.0019,0;3.462,3.0065,0;1.7243,4.0071,0;3.4593,4.0117,0;1.7358,0,0;1.7371,-1.0057,0;2.5959,2.5067,0;3.4696,-3.0047,0;5.2106,-4.0101,0;2.6012,.5067,0;2.6038,-1.5046,0;2.5985,1.5067,0;2.5905,4.5171,0;3.4735,.0022,0;3.4748,-1.0035,0;2.6037,-2.5046,0;6.0766,-4.5102,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.0332,-4.254,0;4.3336,-2.0023,0;4.3356,-5.0074,0;5.6371,-2.7538,0;1.2951,2.7501,0;3.8953,2.757,0;1.2899,4.2546,0;3.8924,4.2616,0;3.0985,1.508,0;2.0985,1.5054,0;2.1706,-2.7545,0;
Duplicates	DB04879
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04879.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04879.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04879.sdf