CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177685 (93944)

Formula C₁₈H₂₁N₇O₄S

MW 431.47

InChIKey MULPYFRDYRZMDS-SDRQFZCRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.65

logP 1.8806

PSA 158.03

MR 117.672

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.31975

PM7_Total_Energy_ev -5152.72742

PM7_Electronic_Energy_ev -41249.85935

PM7_Dipole_Debye 2.65687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.23

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 425.91

PM7_COSMO_Volue_cubic_ang 471.89

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.23

PM7_Energy_Gap_ev 7.155

PM7_Global_Hardness_ev 3.5775

PM7_Global_Softness_ev 0.27952480782669464

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -0.894375

PM7_Electrophilicity_ev 3.025262928022362

OPENEYE_Name [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone

SMILES c1c2c(cc(c1OC)OC)nc(nc2N)N3CCN(CC3)C(=O)c4nnc(o4)SC

Canonical_SMILES COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)c1nnc(o1)SC

InChI 1/C18H21N7O4S/c1-27-12-8-10-11(9-13(12)28-2)20-17(21-14(10)19)25-6-4-24(5-7-25)16(26)15-22-23-18(29-15)30-3/h8-9H,4-7H2,1-3H3,(H2,19,20,21)/f/h19H2

InChI_3D 1S/C18H21N7O4S/c1-27-12-8-10-11(9-13(12)28-2)20-17(21-14(10)19)25-6-4-24(5-7-25)16(26)15-22-23-18(29-15)30-3/h8-9H,4-7H2,1-3H3,(H2,19,20,21)

AuxInfo 1/1/N:16,17,18,14,15,12,13,1,2,3,4,5,6,7,8,11,9,10,25,19,20,21,22,24,23,26,28,29,27,30/E:(4,5)(6,7)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s8;;;s12;s13;;;;s4d9;d7s9;d8;d10s21;s9s12s13;s11s14s15;s7;d11;s8s10;s5s16;s6s17;s10s18;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s25;s25;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;6.9455,4.0141,0;3.4735,1.0079,0;6.4466,5.5552,0;6.9458,3.0141,0;5.2042,1.0061,0;4.3363,2.5082,0;6.0744,1.5089,0;5.2066,3.011,0;-.8638,-1.5013,0;-.8704,2.5031,0;6.2682,7.278,0;2.6012,1.5123,0;3.4748,.0023,0;7.755,4.6039,0;7.4466,5.5567,0;4.3394,1.5082,0;6.0799,2.5138,0;2.6037,-1.4989,0;7.812,2.5144,0;6.1332,4.6051,0;-.8653,-.5013,0;-.8675,1.5031,0;5.8601,6.3651,0;.8677,-.9977,0;.8679,2.0135,0;4.8822,.6235,0;5.5253,.6228,0;4.1647,2.9778,0;3.8441,2.4203,0;6.2447,1.0388,0;6.5672,1.594,0;5.5264,3.3953,0;4.8843,3.3933,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;6.7246,7.0739,0;5.8117,7.482,0;6.4722,7.7345,0;3.0367,-1.7489,0;2.1707,-1.7489,0;

Duplicates ChEBI177685

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177685.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177685.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177685.sdf

Formula	C₁₈H₂₁N₇O₄S
MW	431.47
InChIKey	MULPYFRDYRZMDS-SDRQFZCRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.65
logP	1.8806
PSA	158.03
MR	117.672
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.31975
PM7_Total_Energy_ev	-5152.72742
PM7_Electronic_Energy_ev	-41249.85935
PM7_Dipole_Debye	2.65687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.23
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	425.91
PM7_COSMO_Volue_cubic_ang	471.89
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.23
PM7_Energy_Gap_ev	7.155
PM7_Global_Hardness_ev	3.5775
PM7_Global_Softness_ev	0.27952480782669464
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-0.894375
PM7_Electrophilicity_ev	3.025262928022362
OPENEYE_Name	[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone
SMILES	c1c2c(cc(c1OC)OC)nc(nc2N)N3CCN(CC3)C(=O)c4nnc(o4)SC
Canonical_SMILES	COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)c1nnc(o1)SC
InChI	1/C18H21N7O4S/c1-27-12-8-10-11(9-13(12)28-2)20-17(21-14(10)19)25-6-4-24(5-7-25)16(26)15-22-23-18(29-15)30-3/h8-9H,4-7H2,1-3H3,(H2,19,20,21)/f/h19H2
InChI_3D	1S/C18H21N7O4S/c1-27-12-8-10-11(9-13(12)28-2)20-17(21-14(10)19)25-6-4-24(5-7-25)16(26)15-22-23-18(29-15)30-3/h8-9H,4-7H2,1-3H3,(H2,19,20,21)
AuxInfo	1/1/N:16,17,18,14,15,12,13,1,2,3,4,5,6,7,8,11,9,10,25,19,20,21,22,24,23,26,28,29,27,30/E:(4,5)(6,7)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s8;;;s12;s13;;;;s4d9;d7s9;d8;d10s21;s9s12s13;s11s14s15;s7;d11;s8s10;s5s16;s6s17;s10s18;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s25;s25;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;6.9455,4.0141,0;3.4735,1.0079,0;6.4466,5.5552,0;6.9458,3.0141,0;5.2042,1.0061,0;4.3363,2.5082,0;6.0744,1.5089,0;5.2066,3.011,0;-.8638,-1.5013,0;-.8704,2.5031,0;6.2682,7.278,0;2.6012,1.5123,0;3.4748,.0023,0;7.755,4.6039,0;7.4466,5.5567,0;4.3394,1.5082,0;6.0799,2.5138,0;2.6037,-1.4989,0;7.812,2.5144,0;6.1332,4.6051,0;-.8653,-.5013,0;-.8675,1.5031,0;5.8601,6.3651,0;.8677,-.9977,0;.8679,2.0135,0;4.8822,.6235,0;5.5253,.6228,0;4.1647,2.9778,0;3.8441,2.4203,0;6.2447,1.0388,0;6.5672,1.594,0;5.5264,3.3953,0;4.8843,3.3933,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;6.7246,7.0739,0;5.8117,7.482,0;6.4722,7.7345,0;3.0367,-1.7489,0;2.1707,-1.7489,0;
Duplicates	ChEBI177685
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177685.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177685.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177685.sdf