CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185185_p0 (2526947)

Formula C₂₉H₃₃N₃O₅S

MW 535.66

InChIKey BCNHNONZUYIMIL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.85

logP 4.5022

PSA 115.26

MR 152.718

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.45918

PM7_Total_Energy_ev -6217.51979

PM7_Electronic_Energy_ev -65883.4512

PM7_Dipole_Debye 4.40396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 459.55

PM7_COSMO_Volue_cubic_ang 651.51

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 2.8036282213239008

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

SMILES c1ccc(c(c1)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCCN5CCC(CC5)O)OC

Canonical_SMILES COc1ccccc1CSc1nc2ccc(cc2c(=O)n1Cc1ccco1)OCCCN1CCC(CC1)O

InChI 1/C29H33N3O5S/c1-35-27-8-3-2-6-21(27)20-38-29-30-26-10-9-23(36-17-5-13-31-14-11-22(33)12-15-31)18-25(26)28(34)32(29)19-24-7-4-16-37-24/h2-4,6-10,16,18,22,33H,5,11-15,17,19-20H2,1H3

InChI_3D 1S/C29H33N3O5S/c1-35-27-8-3-2-6-21(27)20-38-29-30-26-10-9-23(36-17-5-13-31-14-11-22(33)12-15-31)18-25(26)28(34)32(29)19-24-7-4-16-37-24/h2-4,6-10,16,18,22,33H,5,11-15,17,19-20H2,1H3

AuxInfo 1/0/N:24,1,2,3,27,4,8,6,7,5,19,20,28,21,22,10,29,9,26,25,12,23,14,16,11,13,15,17,18,30,32,31,35,33,36,37,34,38/E:(11,12)(14,15)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d5;s3;;d3;s9;d4;s5d11;s7d9;d6s12;d8;s11;;;;s19;s20;s19s20;;s12;s16;;s27;s27;s13d18;s17s18s26;s21s22s28;d17;s10s16;s23;s15s24;s14s29;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s35;/rC:3.4662,5.008,0;4.3292,5.5133,0;6.7933,-1.3348,0;3.4666,4.0079,0;.8679,1.5135,0;5.2013,5.0135,0;0,1.0056,0;6.1222,-.5914,0;.8679,-.4977,0;6.2922,-2.2001,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;;5.2105,4.0084,0;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;6.9426,4.0141,0;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;6.0782,3.5113,0;-.8653,-.5013,0;4.3394,1.5082,0;3.0324,5.2565,0;4.3268,6.0133,0;7.2906,-1.2825,0;3.034,3.7571,0;.8679,2.0135,0;5.6328,5.2662,0;-.4337,1.2543,0;6.2261,-.1024,0;.8677,-.9977,0;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;7.194,3.5819,0;6.6912,4.4463,0;7.3748,4.2655,0;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 CHEMBL5185185_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185185_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185185_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185185_p0.sdf

Formula	C₂₉H₃₃N₃O₅S
MW	535.66
InChIKey	BCNHNONZUYIMIL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.85
logP	4.5022
PSA	115.26
MR	152.718
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.45918
PM7_Total_Energy_ev	-6217.51979
PM7_Electronic_Energy_ev	-65883.4512
PM7_Dipole_Debye	4.40396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	459.55
PM7_COSMO_Volue_cubic_ang	651.51
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	2.8036282213239008
OPENEYE_Name	3-(2-furylmethyl)-6-[3-(4-hydroxy-1-piperidyl)propoxy]-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILES	c1ccc(c(c1)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCCN5CCC(CC5)O)OC
Canonical_SMILES	COc1ccccc1CSc1nc2ccc(cc2c(=O)n1Cc1ccco1)OCCCN1CCC(CC1)O
InChI	1/C29H33N3O5S/c1-35-27-8-3-2-6-21(27)20-38-29-30-26-10-9-23(36-17-5-13-31-14-11-22(33)12-15-31)18-25(26)28(34)32(29)19-24-7-4-16-37-24/h2-4,6-10,16,18,22,33H,5,11-15,17,19-20H2,1H3
InChI_3D	1S/C29H33N3O5S/c1-35-27-8-3-2-6-21(27)20-38-29-30-26-10-9-23(36-17-5-13-31-14-11-22(33)12-15-31)18-25(26)28(34)32(29)19-24-7-4-16-37-24/h2-4,6-10,16,18,22,33H,5,11-15,17,19-20H2,1H3
AuxInfo	1/0/N:24,1,2,3,27,4,8,6,7,5,19,20,28,21,22,10,29,9,26,25,12,23,14,16,11,13,15,17,18,30,32,31,35,33,36,37,34,38/E:(11,12)(14,15)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d5;s3;;d3;s9;d4;s5d11;s7d9;d6s12;d8;s11;;;;s19;s20;s19s20;;s12;s16;;s27;s27;s13d18;s17s18s26;s21s22s28;d17;s10s16;s23;s15s24;s14s29;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s35;/rC:3.4662,5.008,0;4.3292,5.5133,0;6.7933,-1.3348,0;3.4666,4.0079,0;.8679,1.5135,0;5.2013,5.0135,0;0,1.0056,0;6.1222,-.5914,0;.8679,-.4977,0;6.2922,-2.2001,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;;5.2105,4.0084,0;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;6.9426,4.0141,0;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;6.0782,3.5113,0;-.8653,-.5013,0;4.3394,1.5082,0;3.0324,5.2565,0;4.3268,6.0133,0;7.2906,-1.2825,0;3.034,3.7571,0;.8679,2.0135,0;5.6328,5.2662,0;-.4337,1.2543,0;6.2261,-.1024,0;.8677,-.9977,0;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;7.194,3.5819,0;6.6912,4.4463,0;7.3748,4.2655,0;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	CHEMBL5185185_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185185_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185185_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185185_p0.sdf