CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192448_p0 (2534829)

Formula C₂₈H₃₁N₃O₄S

MW 505.63

InChIKey AMQZSRXYOQVOBF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

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 3.99

logP 4.4936

PSA 106.03

MR 146.226

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.04709

PM7_Total_Energy_ev -5772.71992

PM7_Electronic_Energy_ev -54362.32582

PM7_Dipole_Debye 2.23318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 499.6

PM7_COSMO_Volue_cubic_ang 605.46

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.811656976744186

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

SMILES c1ccc(cc1)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCCN5CCC(CC5)O

Canonical_SMILES OC1CCN(CC1)CCCOc1ccc2c(c1)c(=O)n(c(n2)SCc1ccccc1)Cc1ccco1

InChI 1/C28H31N3O4S/c32-22-11-14-30(15-12-22)13-5-17-34-23-9-10-26-25(18-23)27(33)31(19-24-8-4-16-35-24)28(29-26)36-20-21-6-2-1-3-7-21/h1-4,6-10,16,18,22,32H,5,11-15,17,19-20H2

InChI_3D 1S/C28H31N3O4S/c32-22-11-14-30(15-12-22)13-5-17-34-23-9-10-26-25(18-23)27(33)31(19-24-8-4-16-35-24)28(29-26)36-20-21-6-2-1-3-7-21/h1-4,6-10,16,18,22,32H,5,11-15,17,19-20H2

AuxInfo 1/0/N:1,2,3,4,26,5,6,9,8,7,19,20,27,21,22,11,28,10,25,24,13,23,15,16,12,14,17,18,29,31,30,34,32,35,33,36/E:(2,3)(6,7)(11,12)(14,15)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;s10;d5s6;s7d12;s8d10;d9;s12;;;;s19;s20;s19s20;s13;s16;;s26;s26;s14d18;s17s18s25;s21s22s27;d17;s11s16;s23;s15s28;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;/rC:4.3381,5.5186,0;5.2058,5.0213,0;3.4708,5.0208,0;6.7933,-1.3348,0;5.2061,4.0161,0;3.4711,4.0156,0;.8679,1.5135,0;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;;5.2068,-.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;4.3394,1.5082,0;4.338,6.0186,0;5.6383,5.2721,0;3.038,5.2713,0;7.2906,-1.2825,0;5.6399,3.7676,0;3.0374,3.7667,0;.8679,2.0135,0;-.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;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 CHEMBL5192448_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192448_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192448_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192448_p0.sdf

Formula	C₂₈H₃₁N₃O₄S
MW	505.63
InChIKey	AMQZSRXYOQVOBF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
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	3.99
logP	4.4936
PSA	106.03
MR	146.226
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.04709
PM7_Total_Energy_ev	-5772.71992
PM7_Electronic_Energy_ev	-54362.32582
PM7_Dipole_Debye	2.23318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	499.6
PM7_COSMO_Volue_cubic_ang	605.46
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.811656976744186
OPENEYE_Name	2-benzylsulfanyl-3-(2-furylmethyl)-6-[3-(4-hydroxy-1-piperidyl)propoxy]quinazolin-4-one
SMILES	c1ccc(cc1)CSc2nc3ccc(cc3c(=O)n2Cc4ccco4)OCCCN5CCC(CC5)O
Canonical_SMILES	OC1CCN(CC1)CCCOc1ccc2c(c1)c(=O)n(c(n2)SCc1ccccc1)Cc1ccco1
InChI	1/C28H31N3O4S/c32-22-11-14-30(15-12-22)13-5-17-34-23-9-10-26-25(18-23)27(33)31(19-24-8-4-16-35-24)28(29-26)36-20-21-6-2-1-3-7-21/h1-4,6-10,16,18,22,32H,5,11-15,17,19-20H2
InChI_3D	1S/C28H31N3O4S/c32-22-11-14-30(15-12-22)13-5-17-34-23-9-10-26-25(18-23)27(33)31(19-24-8-4-16-35-24)28(29-26)36-20-21-6-2-1-3-7-21/h1-4,6-10,16,18,22,32H,5,11-15,17,19-20H2
AuxInfo	1/0/N:1,2,3,4,26,5,6,9,8,7,19,20,27,21,22,11,28,10,25,24,13,23,15,16,12,14,17,18,29,31,30,34,32,35,33,36/E:(2,3)(6,7)(11,12)(14,15)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;s10;d5s6;s7d12;s8d10;d9;s12;;;;s19;s20;s19s20;s13;s16;;s26;s26;s14d18;s17s18s25;s21s22s27;d17;s11s16;s23;s15s28;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;/rC:4.3381,5.5186,0;5.2058,5.0213,0;3.4708,5.0208,0;6.7933,-1.3348,0;5.2061,4.0161,0;3.4711,4.0156,0;.8679,1.5135,0;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;;5.2068,-.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;4.3394,1.5082,0;4.338,6.0186,0;5.6383,5.2721,0;3.038,5.2713,0;7.2906,-1.2825,0;5.6399,3.7676,0;3.0374,3.7667,0;.8679,2.0135,0;-.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;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	CHEMBL5192448_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192448_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192448_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192448_p0.sdf