CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39084_p0 (12642)

Formula C₁₈H₁₈ClFN₄O₂

MW 376.82

InChIKey IJCUTMPLJMWBTB-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.6754

PSA 82.29

MR 99.3551

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.81448

PM7_Total_Energy_ev -4520.12229

PM7_Electronic_Energy_ev -32966.40683

PM7_Dipole_Debye 6.92053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -1.522

PM7_COSMO_Area_square_ang 384.67

PM7_COSMO_Volue_cubic_ang 420.74

PM7_Electron_Affinity_ev 1.522

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -5.2365

PM7_Electronigativity_ev 5.2365

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 3.6910663952079688

OPENEYE_Name 6-(3-aminopropoxy)-~{N}-(3-chloro-4-fluoro-phenyl)-7-methoxy-quinazolin-4-amine

SMILES c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)OCCCN)Cl)F

Canonical_SMILES NCCCOc1cc2c(ncnc2cc1OC)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)/f/h24H

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)

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:44nCCCCCCCCCCCCCCCCCCNNNNOOFClHHHHHHHHHHHHHHHHHH/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;/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;-.8624,-2.5013,0;-.8609,-3.5013,0;-.8638,-1.5013,0;2.6012,1.5123,0;3.4748,.0023,0;-.8594,-4.5013,0;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;-1.3624,-2.502,0;-.3624,-2.5005,0;-.3609,-3.5005,0;-1.3609,-3.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.4261,-4.7506,0;-1.2921,-4.7519,0;2.1707,-1.7489,0;

Duplicates ChEBI39084_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39084_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39084_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39084_p0.sdf

Formula	C₁₈H₁₈ClFN₄O₂
MW	376.82
InChIKey	IJCUTMPLJMWBTB-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.6754
PSA	82.29
MR	99.3551
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.81448
PM7_Total_Energy_ev	-4520.12229
PM7_Electronic_Energy_ev	-32966.40683
PM7_Dipole_Debye	6.92053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-1.522
PM7_COSMO_Area_square_ang	384.67
PM7_COSMO_Volue_cubic_ang	420.74
PM7_Electron_Affinity_ev	1.522
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-5.2365
PM7_Electronigativity_ev	5.2365
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	3.6910663952079688
OPENEYE_Name	6-(3-aminopropoxy)-~{N}-(3-chloro-4-fluoro-phenyl)-7-methoxy-quinazolin-4-amine
SMILES	c1cc(c(cc1Nc2c3cc(c(cc3ncn2)OC)OCCCN)Cl)F
Canonical_SMILES	NCCCOc1cc2c(ncnc2cc1OC)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)/f/h24H
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)
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:44nCCCCCCCCCCCCCCCCCCNNNNOOFClHHHHHHHHHHHHHHHHHH/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;/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;-.8624,-2.5013,0;-.8609,-3.5013,0;-.8638,-1.5013,0;2.6012,1.5123,0;3.4748,.0023,0;-.8594,-4.5013,0;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;-1.3624,-2.502,0;-.3624,-2.5005,0;-.3609,-3.5005,0;-1.3609,-3.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.4261,-4.7506,0;-1.2921,-4.7519,0;2.1707,-1.7489,0;
Duplicates	ChEBI39084_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39084_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39084_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39084_p0.sdf