CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39084_p7 (12643)

Formula C₁₈H₁₉ClFN₄O₂

MW 377.83

InChIKey IJCUTMPLJMWBTB-LNSBXYHANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.2583

PSA 83.91

MR 100.613

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.31716

PM7_Total_Energy_ev -4526.97641

PM7_Electronic_Energy_ev -33236.33573

PM7_Dipole_Debye 40.39233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.542

PM7_LUMO_Energy_ev -4.117

PM7_COSMO_Area_square_ang 385.73

PM7_COSMO_Volue_cubic_ang 423.38

PM7_Electron_Affinity_ev 4.117

PM7_Ionization_Energy_ev 10.542

PM7_Energy_Gap_ev 6.425

PM7_Global_Hardness_ev 3.2125

PM7_Global_Softness_ev 0.311284046692607

PM7_Chemical_Potential_ev -7.3295

PM7_Electronigativity_ev 7.3295

PM7_Back_Donation_Energy_ev -0.803125

PM7_Electrophilicity_ev 8.361333891050583

OPENEYE_Name 3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropylammonium

SMILES c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)OCCC[NH3+])Cl)F

Canonical_SMILES COc1cc2ncnc(c2cc1OCCC[NH3+])Nc1ccc(c(c1)Cl)F

InChI 1/C18H18ClFN4O2/c1-25-16-9-15-12(8-17(16)26-6-2-5-21)18(23-10-22-15)24-11-3-4-14(20)13(19)7-11/h3-4,7-10H,2,5-6,21H2,1H3,(H,22,23,24)/p+1/fC18H19ClFN4O2/h21,24H/q+1

InChI_3D 1S/C18H18ClFN4O2/c1-25-16-9-15-12(8-17(16)26-6-2-5-21)18(23-10-22-15)24-11-3-4-14(20)13(19)7-11/h3-4,7-10H,2,5-6,21H2,1H3,(H,22,23,24)/p+1

AuxInfo 1/1/N:15,16,1,2,17,18,5,3,4,6,9,7,13,12,8,11,10,14,26,25,21,19,20,22,23,24/F:m/rA:45nCCCCCCCCCCCCCCCCCCNNN+NOOFClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;;s16;s16;d6s8;s6d14;s17;s9s14;s11s15;s10s18;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s21;/rC:4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;-.8704,2.5031,0;-2.5988,.4962,0;-3.4656,.9949,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;-2.9668,1.8617,0;2.6037,-1.4989,0;-.8675,1.5031,0;-.8653,-.5013,0;6.0743,-3.498,0;4.3407,-4.5107,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-2.8482,.0628,0;-2.3494,.9296,0;-3.8989,1.2443,0;-3.7149,.5615,0;-1.9814,-.4359,0;-1.4827,.4308,0;-3.4002,2.1111,0;-2.5335,1.6123,0;2.1707,-1.7489,0;-2.7175,2.2951,0;

Duplicates ChEBI39084_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39084_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39084_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39084_p7.sdf

Formula	C₁₈H₁₉ClFN₄O₂
MW	377.83
InChIKey	IJCUTMPLJMWBTB-LNSBXYHANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.2583
PSA	83.91
MR	100.613
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.31716
PM7_Total_Energy_ev	-4526.97641
PM7_Electronic_Energy_ev	-33236.33573
PM7_Dipole_Debye	40.39233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.542
PM7_LUMO_Energy_ev	-4.117
PM7_COSMO_Area_square_ang	385.73
PM7_COSMO_Volue_cubic_ang	423.38
PM7_Electron_Affinity_ev	4.117
PM7_Ionization_Energy_ev	10.542
PM7_Energy_Gap_ev	6.425
PM7_Global_Hardness_ev	3.2125
PM7_Global_Softness_ev	0.311284046692607
PM7_Chemical_Potential_ev	-7.3295
PM7_Electronigativity_ev	7.3295
PM7_Back_Donation_Energy_ev	-0.803125
PM7_Electrophilicity_ev	8.361333891050583
OPENEYE_Name	3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropylammonium
SMILES	c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)OCCC[NH3+])Cl)F
Canonical_SMILES	COc1cc2ncnc(c2cc1OCCC[NH3+])Nc1ccc(c(c1)Cl)F
InChI	1/C18H18ClFN4O2/c1-25-16-9-15-12(8-17(16)26-6-2-5-21)18(23-10-22-15)24-11-3-4-14(20)13(19)7-11/h3-4,7-10H,2,5-6,21H2,1H3,(H,22,23,24)/p+1/fC18H19ClFN4O2/h21,24H/q+1
InChI_3D	1S/C18H18ClFN4O2/c1-25-16-9-15-12(8-17(16)26-6-2-5-21)18(23-10-22-15)24-11-3-4-14(20)13(19)7-11/h3-4,7-10H,2,5-6,21H2,1H3,(H,22,23,24)/p+1
AuxInfo	1/1/N:15,16,1,2,17,18,5,3,4,6,9,7,13,12,8,11,10,14,26,25,21,19,20,22,23,24/F:m/rA:45nCCCCCCCCCCCCCCCCCCNNN+NOOFClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;;s16;s16;d6s8;s6d14;s17;s9s14;s11s15;s10s18;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s21;/rC:4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;-.8704,2.5031,0;-2.5988,.4962,0;-3.4656,.9949,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;-2.9668,1.8617,0;2.6037,-1.4989,0;-.8675,1.5031,0;-.8653,-.5013,0;6.0743,-3.498,0;4.3407,-4.5107,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-2.8482,.0628,0;-2.3494,.9296,0;-3.8989,1.2443,0;-3.7149,.5615,0;-1.9814,-.4359,0;-1.4827,.4308,0;-3.4002,2.1111,0;-2.5335,1.6123,0;2.1707,-1.7489,0;-2.7175,2.2951,0;
Duplicates	ChEBI39084_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39084_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39084_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39084_p7.sdf