CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188162_p0 (2530111)

Formula C₂₈H₃₀FN₃O₄S

MW 523.62

InChIKey OBOROULXSGBCDB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.13

logP 4.6327

PSA 106.03

MR 146.184

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.91216

PM7_Total_Energy_ev -6224.5045

PM7_Electronic_Energy_ev -62131.52827

PM7_Dipole_Debye 2.0712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 452.34

PM7_COSMO_Volue_cubic_ang 623.65

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 2.9891028172722485

OPENEYE_Name 2-[(3-fluorophenyl)methylsulfanyl]-3-(2-furylmethyl)-6-[3-(4-hydroxy-1-piperidyl)propoxy]quinazolin-4-one

SMILES c1cc(cc(c1)F)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCCN5CCC(CC5)O

Canonical_SMILES OC1CCN(CC1)CCCOc1ccc2c(c1)c(=O)n(c(n2)SCc1cccc(c1)F)Cc1ccco1

InChI 1/C28H30FN3O4S/c29-21-5-1-4-20(16-21)19-37-28-30-26-8-7-23(35-15-3-11-31-12-9-22(33)10-13-31)17-25(26)27(34)32(28)18-24-6-2-14-36-24/h1-2,4-8,14,16-17,22,33H,3,9-13,15,18-19H2

InChI_3D 1S/C28H30FN3O4S/c29-21-5-1-4-20(16-21)19-37-28-30-26-8-7-23(35-15-3-11-31-12-9-22(33)10-13-31)17-25(26)27(34)32(28)18-24-6-2-14-36-24/h1-2,4-8,14,16-17,22,33H,3,9-13,15,18-19H2

AuxInfo 1/0/N:1,2,26,3,6,7,5,4,19,20,27,21,22,10,28,9,8,25,24,12,15,23,14,16,11,13,17,18,36,29,31,30,34,32,35,33,37/E:(9,10)(12,13)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;s1;s2;;;d2;s8;s3d9;s4d11;s5d8;d6s9;d7;s11;;;;s19;s20;s19s20;s12;s16;;s26;s26;s13d18;s17s18s25;s21s22s27;d17;s10s16;s23;s14s28;s15;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;/rC:3.4686,5.0092,0;6.7933,-1.3348,0;3.4733,4.0092,0;.8679,1.5135,0;0,1.0056,0;4.3382,5.5133,0;6.1222,-.5914,0;.8679,-.4977,0;5.2084,4.0123,0;6.2922,-2.2001,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;;5.2125,5.0174,0;5.2068,-.9978,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7247,-6.0154,0;.0103,-6.0129,0;-1.7262,-5.0102,0;.0088,-5.0077,0;-.8565,-6.5117,0;4.3391,2.5082,0;4.3408,-.4978,0;-.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;5.3127,-1.9968,0;.269,-7.8517,0;-.8653,-.5013,0;6.0777,5.519,0;4.3394,1.5082,0;3.0348,5.2578,0;7.2906,-1.2825,0;3.0407,3.7584,0;.8679,2.0135,0;-.4337,1.2543,0;4.3359,6.0133,0;6.2261,-.1024,0;.8677,-.9977,0;5.6411,3.7618,0;6.4964,-2.6566,0;-1.8941,-6.4859,0;-2.2173,-5.9298,0;.5026,-5.9258,0;.1811,-6.4828,0;-2.2183,-5.0987,0;-1.8997,-4.5413,0;.181,-4.5383,0;.5012,-5.0948,0;-1.177,-6.8955,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;-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;.0983,-8.3216,0;

Duplicates CHEMBL5188162_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188162_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188162_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188162_p0.sdf

Formula	C₂₈H₃₀FN₃O₄S
MW	523.62
InChIKey	OBOROULXSGBCDB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.13
logP	4.6327
PSA	106.03
MR	146.184
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.91216
PM7_Total_Energy_ev	-6224.5045
PM7_Electronic_Energy_ev	-62131.52827
PM7_Dipole_Debye	2.0712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	452.34
PM7_COSMO_Volue_cubic_ang	623.65
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	2.9891028172722485
OPENEYE_Name	2-[(3-fluorophenyl)methylsulfanyl]-3-(2-furylmethyl)-6-[3-(4-hydroxy-1-piperidyl)propoxy]quinazolin-4-one
SMILES	c1cc(cc(c1)F)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCCN5CCC(CC5)O
Canonical_SMILES	OC1CCN(CC1)CCCOc1ccc2c(c1)c(=O)n(c(n2)SCc1cccc(c1)F)Cc1ccco1
InChI	1/C28H30FN3O4S/c29-21-5-1-4-20(16-21)19-37-28-30-26-8-7-23(35-15-3-11-31-12-9-22(33)10-13-31)17-25(26)27(34)32(28)18-24-6-2-14-36-24/h1-2,4-8,14,16-17,22,33H,3,9-13,15,18-19H2
InChI_3D	1S/C28H30FN3O4S/c29-21-5-1-4-20(16-21)19-37-28-30-26-8-7-23(35-15-3-11-31-12-9-22(33)10-13-31)17-25(26)27(34)32(28)18-24-6-2-14-36-24/h1-2,4-8,14,16-17,22,33H,3,9-13,15,18-19H2
AuxInfo	1/0/N:1,2,26,3,6,7,5,4,19,20,27,21,22,10,28,9,8,25,24,12,15,23,14,16,11,13,17,18,36,29,31,30,34,32,35,33,37/E:(9,10)(12,13)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;s1;s2;;;d2;s8;s3d9;s4d11;s5d8;d6s9;d7;s11;;;;s19;s20;s19s20;s12;s16;;s26;s26;s13d18;s17s18s25;s21s22s27;d17;s10s16;s23;s14s28;s15;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;/rC:3.4686,5.0092,0;6.7933,-1.3348,0;3.4733,4.0092,0;.8679,1.5135,0;0,1.0056,0;4.3382,5.5133,0;6.1222,-.5914,0;.8679,-.4977,0;5.2084,4.0123,0;6.2922,-2.2001,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;;5.2125,5.0174,0;5.2068,-.9978,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7247,-6.0154,0;.0103,-6.0129,0;-1.7262,-5.0102,0;.0088,-5.0077,0;-.8565,-6.5117,0;4.3391,2.5082,0;4.3408,-.4978,0;-.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;5.3127,-1.9968,0;.269,-7.8517,0;-.8653,-.5013,0;6.0777,5.519,0;4.3394,1.5082,0;3.0348,5.2578,0;7.2906,-1.2825,0;3.0407,3.7584,0;.8679,2.0135,0;-.4337,1.2543,0;4.3359,6.0133,0;6.2261,-.1024,0;.8677,-.9977,0;5.6411,3.7618,0;6.4964,-2.6566,0;-1.8941,-6.4859,0;-2.2173,-5.9298,0;.5026,-5.9258,0;.1811,-6.4828,0;-2.2183,-5.0987,0;-1.8997,-4.5413,0;.181,-4.5383,0;.5012,-5.0948,0;-1.177,-6.8955,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;-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;.0983,-8.3216,0;
Duplicates	CHEMBL5188162_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188162_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188162_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188162_p0.sdf