CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188162_p7 (2530112)

Formula C₂₈H₃₁FN₃O₄S

MW 524.63

InChIKey OBOROULXSGBCDB-AWBHWEGKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.13

logP 4.8469

PSA 107.23

MR 147.147

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.91046

PM7_Total_Energy_ev -6232.13214

PM7_Electronic_Energy_ev -63008.86248

PM7_Dipole_Debye 16.63106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.009

PM7_LUMO_Energy_ev -3.442

PM7_COSMO_Area_square_ang 452.47

PM7_COSMO_Volue_cubic_ang 624.52

PM7_Electron_Affinity_ev 3.442

PM7_Ionization_Energy_ev 11.009

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -7.2255

PM7_Electronigativity_ev 7.2255

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 6.89941195321792

OPENEYE_Name 2-[(3-fluorophenyl)methylsulfanyl]-3-(2-furylmethyl)-6-[3-(4-hydroxypiperidin-1-ium-1-yl)propoxy]quinazolin-4-one

SMILES c1cc(cc(c1)F)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCC[NH+]5CCC(CC5)O

Canonical_SMILES O[C@@H]1CC[N@H+](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/p+1/fC28H31FN3O4S/h31H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-2.4957,-5.8518,0;-1.1671,-6.9677,0;-1.8491,-5.0821,0;-.5206,-6.198,0;-2.1514,-6.7907,0;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;-.8583,-5.2513,0;2.6037,-1.4989,0;5.3127,-1.9968,0;-2.1539,-8.5407,0;-.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;-2.9283,-6.1024,0;-2.8172,-5.4689,0;-.7345,-7.2183,0;-1.3393,-7.4371,0;-2.2825,-4.8327,0;-1.6797,-4.6116,0;-.0865,-5.9499,0;-.2002,-6.5818,0;-2.6437,-6.8777,0;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;-2.5873,-8.79,0;-.3657,-5.1657,0;

Duplicates CHEMBL5188162_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188162_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188162_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188162_p7.sdf

Formula	C₂₈H₃₁FN₃O₄S
MW	524.63
InChIKey	OBOROULXSGBCDB-AWBHWEGKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.13
logP	4.8469
PSA	107.23
MR	147.147
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.91046
PM7_Total_Energy_ev	-6232.13214
PM7_Electronic_Energy_ev	-63008.86248
PM7_Dipole_Debye	16.63106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.009
PM7_LUMO_Energy_ev	-3.442
PM7_COSMO_Area_square_ang	452.47
PM7_COSMO_Volue_cubic_ang	624.52
PM7_Electron_Affinity_ev	3.442
PM7_Ionization_Energy_ev	11.009
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-7.2255
PM7_Electronigativity_ev	7.2255
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	6.89941195321792
OPENEYE_Name	2-[(3-fluorophenyl)methylsulfanyl]-3-(2-furylmethyl)-6-[3-(4-hydroxypiperidin-1-ium-1-yl)propoxy]quinazolin-4-one
SMILES	c1cc(cc(c1)F)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCC[NH+]5CCC(CC5)O
Canonical_SMILES	O[C@@H]1CC[N@H+](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/p+1/fC28H31FN3O4S/h31H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-2.4957,-5.8518,0;-1.1671,-6.9677,0;-1.8491,-5.0821,0;-.5206,-6.198,0;-2.1514,-6.7907,0;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;-.8583,-5.2513,0;2.6037,-1.4989,0;5.3127,-1.9968,0;-2.1539,-8.5407,0;-.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;-2.9283,-6.1024,0;-2.8172,-5.4689,0;-.7345,-7.2183,0;-1.3393,-7.4371,0;-2.2825,-4.8327,0;-1.6797,-4.6116,0;-.0865,-5.9499,0;-.2002,-6.5818,0;-2.6437,-6.8777,0;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;-2.5873,-8.79,0;-.3657,-5.1657,0;
Duplicates	CHEMBL5188162_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188162_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188162_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188162_p7.sdf