CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16252 (12951)

Formula C₂₄H₂₁ClFN₅O₃

MW 481.91

InChIKey MOWXJLUYGFNTAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.8712

PSA 93.49

MR 128.366

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.90063

PM7_Total_Energy_ev -5777.95131

PM7_Electronic_Energy_ev -48856.3386

PM7_Dipole_Debye 3.5473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 459.33

PM7_COSMO_Volue_cubic_ang 528.82

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 7.198

PM7_Global_Hardness_ev 3.599

PM7_Global_Softness_ev 0.27785495971103086

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -0.89975

PM7_Electrophilicity_ev 3.4399244234509587

OPENEYE_Name (~{S})-[2-chloro-4-fluoro-5-(7-morpholinoquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol

SMILES c1cc(cc2c1c(ncn2)c3cc(c(cc3F)Cl)C(c4ccc(nn4)OC)O)N5CCOCC5

Canonical_SMILES COc1ccc(nn1)[C@H](c1cc(c(cc1Cl)F)c1ncnc2c1ccc(c2)N1CCOCC1)O

InChI 1/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3

InChI_3D 1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1

AuxInfo 1/0/N:23,2,1,3,4,19,20,21,22,6,5,7,8,13,9,11,10,15,14,17,12,18,16,24,34,33,25,26,27,28,29,31,32,30/E:(6,7)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s1;d5;s5;s6d9;s2d6;d7s10;s7d11;s9s10;s3;s4;;;s19;s20;;s11s17;d8s12;s8d16;d17;d18s27;s13s19s20;s21s22;s24;s18s23;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s31;/rC:.8679,-.4977,0;;.0008,-5.7514,0;-.8666,-6.2489,0;1.7361,-2.7463,0;.8679,1.5135,0;3.4711,-3.7517,0;3.4735,1.0079,0;1.7371,0,0;2.6037,-2.2489,0;1.7361,-3.7515,0;1.7358,1.0056,0;0,1.0056,0;3.4711,-2.7465,0;2.6035,-4.2593,0;2.6038,-.4989,0;.001,-4.7463,0;-1.734,-5.7512,0;-1.7306,.998,0;-.8675,2.5031,0;-2.6026,1.498,0;-1.7395,3.0031,0;-3.466,-5.7533,0;.8685,-4.2489,0;2.6012,1.5123,0;3.4748,.0023,0;-.8663,-4.2387,0;-1.7338,-4.7461,0;-.8675,1.5031,0;-2.6115,2.5031,0;.3711,-3.3814,0;-2.5994,-6.2522,0;4.3365,-2.2453,0;2.6034,-5.2593,0;.8677,-.9977,0;-.4326,-.2506,0;.4335,-6.002,0;-.8667,-6.7489,0;1.3035,-2.4957,0;.8679,2.0135,0;3.9048,-4.0004,0;3.9064,1.258,0;-1.4074,.6165,0;-2.0505,.6137,0;-.6974,2.9733,0;-.375,2.4168,0;-2.7713,1.0274,0;-3.0956,1.5815,0;-2.0605,3.3865,0;-1.4185,3.3865,0;-3.2165,-5.32,0;-3.7155,-6.1866,0;-3.8993,-5.5038,0;1.1172,-4.6827,0;-.1289,-3.3799,0;

Duplicates DB16252

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16252.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16252.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16252.sdf

Formula	C₂₄H₂₁ClFN₅O₃
MW	481.91
InChIKey	MOWXJLUYGFNTAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.8712
PSA	93.49
MR	128.366
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.90063
PM7_Total_Energy_ev	-5777.95131
PM7_Electronic_Energy_ev	-48856.3386
PM7_Dipole_Debye	3.5473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	459.33
PM7_COSMO_Volue_cubic_ang	528.82
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	7.198
PM7_Global_Hardness_ev	3.599
PM7_Global_Softness_ev	0.27785495971103086
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-0.89975
PM7_Electrophilicity_ev	3.4399244234509587
OPENEYE_Name	(~{S})-[2-chloro-4-fluoro-5-(7-morpholinoquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
SMILES	c1cc(cc2c1c(ncn2)c3cc(c(cc3F)Cl)C(c4ccc(nn4)OC)O)N5CCOCC5
Canonical_SMILES	COc1ccc(nn1)[C@H](c1cc(c(cc1Cl)F)c1ncnc2c1ccc(c2)N1CCOCC1)O
InChI	1/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3
InChI_3D	1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1
AuxInfo	1/0/N:23,2,1,3,4,19,20,21,22,6,5,7,8,13,9,11,10,15,14,17,12,18,16,24,34,33,25,26,27,28,29,31,32,30/E:(6,7)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s1;d5;s5;s6d9;s2d6;d7s10;s7d11;s9s10;s3;s4;;;s19;s20;;s11s17;d8s12;s8d16;d17;d18s27;s13s19s20;s21s22;s24;s18s23;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s31;/rC:.8679,-.4977,0;;.0008,-5.7514,0;-.8666,-6.2489,0;1.7361,-2.7463,0;.8679,1.5135,0;3.4711,-3.7517,0;3.4735,1.0079,0;1.7371,0,0;2.6037,-2.2489,0;1.7361,-3.7515,0;1.7358,1.0056,0;0,1.0056,0;3.4711,-2.7465,0;2.6035,-4.2593,0;2.6038,-.4989,0;.001,-4.7463,0;-1.734,-5.7512,0;-1.7306,.998,0;-.8675,2.5031,0;-2.6026,1.498,0;-1.7395,3.0031,0;-3.466,-5.7533,0;.8685,-4.2489,0;2.6012,1.5123,0;3.4748,.0023,0;-.8663,-4.2387,0;-1.7338,-4.7461,0;-.8675,1.5031,0;-2.6115,2.5031,0;.3711,-3.3814,0;-2.5994,-6.2522,0;4.3365,-2.2453,0;2.6034,-5.2593,0;.8677,-.9977,0;-.4326,-.2506,0;.4335,-6.002,0;-.8667,-6.7489,0;1.3035,-2.4957,0;.8679,2.0135,0;3.9048,-4.0004,0;3.9064,1.258,0;-1.4074,.6165,0;-2.0505,.6137,0;-.6974,2.9733,0;-.375,2.4168,0;-2.7713,1.0274,0;-3.0956,1.5815,0;-2.0605,3.3865,0;-1.4185,3.3865,0;-3.2165,-5.32,0;-3.7155,-6.1866,0;-3.8993,-5.5038,0;1.1172,-4.6827,0;-.1289,-3.3799,0;
Duplicates	DB16252
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16252.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16252.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16252.sdf