CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185185_p7 (2526948)

Formula C₂₉H₃₄N₃O₅S

MW 536.66

InChIKey BCNHNONZUYIMIL-WPTNYNHQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.85

logP 4.7164

PSA 116.46

MR 153.681

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.08257

PM7_Total_Energy_ev -6225.05331

PM7_Electronic_Energy_ev -65362.61539

PM7_Dipole_Debye 22.68086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.617

PM7_LUMO_Energy_ev -3.517

PM7_COSMO_Area_square_ang 477.99

PM7_COSMO_Volue_cubic_ang 654.3

PM7_Electron_Affinity_ev 3.517

PM7_Ionization_Energy_ev 10.617

PM7_Energy_Gap_ev 7.1

PM7_Global_Hardness_ev 3.55

PM7_Global_Softness_ev 0.28169014084507044

PM7_Chemical_Potential_ev -7.067

PM7_Electronigativity_ev 7.067

PM7_Back_Donation_Energy_ev -0.8875

PM7_Electrophilicity_ev 7.0341533802816905

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

SMILES c1ccc(c(c1)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCC[NH+]5CCC(CC5)O)OC

Canonical_SMILES COc1ccccc1CSc1nc2ccc(cc2c(=O)n1Cc1ccco1)OCCC[N@@H+]1CC[C@H](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/p+1/fC29H34N3O5S/h31H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;-2.4957,-5.8518,0;-1.1671,-6.9677,0;-1.8491,-5.0821,0;-.5206,-6.198,0;-2.1514,-6.7907,0;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;-.8583,-5.2513,0;2.6037,-1.4989,0;5.3127,-1.9968,0;-2.1539,-8.5407,0;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;-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;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;-2.5873,-8.79,0;-.3657,-5.1657,0;

Duplicates CHEMBL5185185_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185185_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185185_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185185_p7.sdf

Formula	C₂₉H₃₄N₃O₅S
MW	536.66
InChIKey	BCNHNONZUYIMIL-WPTNYNHQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.85
logP	4.7164
PSA	116.46
MR	153.681
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.08257
PM7_Total_Energy_ev	-6225.05331
PM7_Electronic_Energy_ev	-65362.61539
PM7_Dipole_Debye	22.68086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.617
PM7_LUMO_Energy_ev	-3.517
PM7_COSMO_Area_square_ang	477.99
PM7_COSMO_Volue_cubic_ang	654.3
PM7_Electron_Affinity_ev	3.517
PM7_Ionization_Energy_ev	10.617
PM7_Energy_Gap_ev	7.1
PM7_Global_Hardness_ev	3.55
PM7_Global_Softness_ev	0.28169014084507044
PM7_Chemical_Potential_ev	-7.067
PM7_Electronigativity_ev	7.067
PM7_Back_Donation_Energy_ev	-0.8875
PM7_Electrophilicity_ev	7.0341533802816905
OPENEYE_Name	3-(2-furylmethyl)-6-[3-(4-hydroxypiperidin-1-ium-1-yl)propoxy]-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILES	c1ccc(c(c1)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCC[NH+]5CCC(CC5)O)OC
Canonical_SMILES	COc1ccccc1CSc1nc2ccc(cc2c(=O)n1Cc1ccco1)OCCC[N@@H+]1CC[C@H](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/p+1/fC29H34N3O5S/h31H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;-2.4957,-5.8518,0;-1.1671,-6.9677,0;-1.8491,-5.0821,0;-.5206,-6.198,0;-2.1514,-6.7907,0;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;-.8583,-5.2513,0;2.6037,-1.4989,0;5.3127,-1.9968,0;-2.1539,-8.5407,0;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;-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;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;-2.5873,-8.79,0;-.3657,-5.1657,0;
Duplicates	CHEMBL5185185_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185185_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185185_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185185_p7.sdf