CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196927 (2539773)

Formula C₂₇H₂₅N₅O₃S₂

MW 531.65

InChIKey XUOGHIWAEIPVMT-DFLUKEIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.49

logP 5.5999

PSA 158.69

MR 147.95

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.74464

PM7_Total_Energy_ev -5822.8709

PM7_Electronic_Energy_ev -50823.40127

PM7_Dipole_Debye 3.93605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 519.19

PM7_COSMO_Volue_cubic_ang 607.94

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 2.9148886597938146

OPENEYE_Name 6-[3-(2-aminopyrimidin-4-yl)oxypropoxy]-2-benzylsulfanyl-3-(2-thienylmethyl)quinazolin-4-one

SMILES c1ccc(cc1)CSc2nc3ccc(cc3c(=O)n2Cc4cccs4)OCCCOc5ccnc(n5)N

Canonical_SMILES Nc1nccc(n1)OCCCOc1ccc2c(c1)c(=O)n(c(n2)SCc1ccccc1)Cc1cccs1

InChI 1/C27H25N5O3S2/c28-26-29-12-11-24(31-26)35-14-5-13-34-20-9-10-23-22(16-20)25(33)32(17-21-8-4-15-36-21)27(30-23)37-18-19-6-2-1-3-7-19/h1-4,6-12,15-16H,5,13-14,17-18H2,(H2,28,29,31)/f/h28H2

InChI_3D 1S/C27H25N5O3S2/c28-26-29-12-11-24(31-26)35-14-5-13-34-20-9-10-23-22(16-20)25(33)32(17-21-8-4-15-36-21)27(30-23)37-18-19-6-2-1-3-7-19/h1-4,6-12,15-16H,5,13-14,17-18H2,(H2,28,29,31)

AuxInfo 1/1/N:1,2,3,4,25,5,6,9,8,7,10,12,26,27,13,11,24,23,15,17,18,14,16,19,21,20,22,32,28,30,29,31,33,34,35,36,37/E:(2,3)(6,7)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;;d10;d4;s11;d5s6;s7d14;s8d11;d9;s10;;s14;;s15;s18;;s25;s25;s12d20;d19s20;s16d22;s21s22s24;s20;d21;s17s26;s19s27;s13s18;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s32;/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;-6.063,1.4935,0;.8679,-.4977,0;-6.9327,.9897,0;6.2922,-2.2001,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;;5.2068,-.9978,0;-5.1976,.9924,0;-6.0631,-.5114,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;4.3408,-.4978,0;-2.5988,.4962,0;-1.732,-.0025,0;-3.4656,.9949,0;-6.937,-.0153,0;-5.1934,-.0076,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0587,-1.5114,0;2.6037,-1.4989,0;-.8653,-.5013,0;-4.3323,1.4937,0;5.3127,-1.9968,0;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;-6.063,1.9935,0;.8677,-.9977,0;-7.3653,1.2403,0;6.4964,-2.6566,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;-2.3494,.9296,0;-2.8482,.0628,0;-1.9814,-.4359,0;-1.4827,.4308,0;-3.2162,1.4283,0;-3.7149,.5616,0;-6.4907,-1.7633,0;-5.6246,-1.7595,0;

Duplicates CHEMBL5196927

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196927.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196927.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196927.sdf

Formula	C₂₇H₂₅N₅O₃S₂
MW	531.65
InChIKey	XUOGHIWAEIPVMT-DFLUKEIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.49
logP	5.5999
PSA	158.69
MR	147.95
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.74464
PM7_Total_Energy_ev	-5822.8709
PM7_Electronic_Energy_ev	-50823.40127
PM7_Dipole_Debye	3.93605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	519.19
PM7_COSMO_Volue_cubic_ang	607.94
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	2.9148886597938146
OPENEYE_Name	6-[3-(2-aminopyrimidin-4-yl)oxypropoxy]-2-benzylsulfanyl-3-(2-thienylmethyl)quinazolin-4-one
SMILES	c1ccc(cc1)CSc2nc3ccc(cc3c(=O)n2Cc4cccs4)OCCCOc5ccnc(n5)N
Canonical_SMILES	Nc1nccc(n1)OCCCOc1ccc2c(c1)c(=O)n(c(n2)SCc1ccccc1)Cc1cccs1
InChI	1/C27H25N5O3S2/c28-26-29-12-11-24(31-26)35-14-5-13-34-20-9-10-23-22(16-20)25(33)32(17-21-8-4-15-36-21)27(30-23)37-18-19-6-2-1-3-7-19/h1-4,6-12,15-16H,5,13-14,17-18H2,(H2,28,29,31)/f/h28H2
InChI_3D	1S/C27H25N5O3S2/c28-26-29-12-11-24(31-26)35-14-5-13-34-20-9-10-23-22(16-20)25(33)32(17-21-8-4-15-36-21)27(30-23)37-18-19-6-2-1-3-7-19/h1-4,6-12,15-16H,5,13-14,17-18H2,(H2,28,29,31)
AuxInfo	1/1/N:1,2,3,4,25,5,6,9,8,7,10,12,26,27,13,11,24,23,15,17,18,14,16,19,21,20,22,32,28,30,29,31,33,34,35,36,37/E:(2,3)(6,7)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;;d10;d4;s11;d5s6;s7d14;s8d11;d9;s10;;s14;;s15;s18;;s25;s25;s12d20;d19s20;s16d22;s21s22s24;s20;d21;s17s26;s19s27;s13s18;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s32;/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;-6.063,1.4935,0;.8679,-.4977,0;-6.9327,.9897,0;6.2922,-2.2001,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;;5.2068,-.9978,0;-5.1976,.9924,0;-6.0631,-.5114,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;4.3408,-.4978,0;-2.5988,.4962,0;-1.732,-.0025,0;-3.4656,.9949,0;-6.937,-.0153,0;-5.1934,-.0076,0;2.6012,1.5123,0;3.4748,.0023,0;-6.0587,-1.5114,0;2.6037,-1.4989,0;-.8653,-.5013,0;-4.3323,1.4937,0;5.3127,-1.9968,0;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;-6.063,1.9935,0;.8677,-.9977,0;-7.3653,1.2403,0;6.4964,-2.6566,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;-2.3494,.9296,0;-2.8482,.0628,0;-1.9814,-.4359,0;-1.4827,.4308,0;-3.2162,1.4283,0;-3.7149,.5616,0;-6.4907,-1.7633,0;-5.6246,-1.7595,0;
Duplicates	CHEMBL5196927
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196927.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196927.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196927.sdf