CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196307_p7 (2539073)

Formula C₁₈H₂₃N₆O₂S

MW 387.48

InChIKey FDUVMKSGUXKXMK-PBIDQQONNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.5043

PSA 122.82

MR 107.956

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.61552

PM7_Total_Energy_ev -4398.97146

PM7_Electronic_Energy_ev -37288.74175

PM7_Dipole_Debye 10.78025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.876

PM7_LUMO_Energy_ev -3.332

PM7_COSMO_Area_square_ang 378.64

PM7_COSMO_Volue_cubic_ang 441.91

PM7_Electron_Affinity_ev 3.332

PM7_Ionization_Energy_ev 10.876

PM7_Energy_Gap_ev 7.544

PM7_Global_Hardness_ev 3.772

PM7_Global_Softness_ev 0.2651113467656416

PM7_Chemical_Potential_ev -7.104

PM7_Electronigativity_ev 7.104

PM7_Back_Donation_Energy_ev -0.943

PM7_Electrophilicity_ev 6.689662778366914

OPENEYE_Name dimethyl-[2-[[2-(3-sulfamoylanilino)quinazolin-4-yl]amino]ethyl]ammonium

SMILES c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)S(=O)(=O)N)NCC[NH+](C)C

Canonical_SMILES C[NH+](CCNc1nc(Nc2cccc(c2)S(=O)(=O)N)nc2c1cccc2)C

InChI 1/C18H22N6O2S/c1-24(2)11-10-20-17-15-8-3-4-9-16(15)22-18(23-17)21-13-6-5-7-14(12-13)27(19,25)26/h3-9,12H,10-11H2,1-2H3,(H2,19,25,26)(H2,20,21,22,23)/p+1/fC18H23N6O2S/h20-21,24H,19H2/q+1

InChI_3D 1S/C18H22N6O2S/c1-24(2)11-10-20-17-15-8-3-4-9-16(15)22-18(23-17)21-13-6-5-7-14(12-13)27(19,25)26/h3-9,12H,10-11H2,1-2H3,(H2,19,25,26)(H2,20,21,22,23)/p+1

AuxInfo 1/1/N:15,16,1,2,3,6,7,4,5,17,18,8,11,12,9,10,13,14,21,23,22,19,20,24,25,26,27/E:(1,2)(25,26)/F:m/E:m/CRV:27.6/rA:50nCCCCCCCCCCCCCCCCCCNNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;s9;;;;;s17;s10d14;d13s14;;s11s14;s13s17;s15s16s18;;;s12s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s21;s22;s23;s24;/rC:;0,1.0056,0;6.0713,-.4951,0;.8679,-.4977,0;.8679,1.5135,0;5.2073,.0084,0;6.9424,.0065,0;6.0767,1.51,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;6.9495,1.0116,0;2.6038,-.4989,0;3.4735,1.0079,0;-.4944,-2.1326,0;-.8605,-3.4986,0;1.7377,-1.9988,0;.8716,-2.4988,0;2.6012,1.5123,0;3.4748,.0023,0;8.6827,2.0097,0;4.3394,1.5082,0;2.6037,-1.4989,0;.0055,-2.9987,0;8.3151,.644,0;7.3171,2.3772,0;7.8161,1.5106,0;-.4326,-.2506,0;-.4337,1.2543,0;6.07,-.9951,0;.8677,-.9977,0;.8679,2.0135,0;4.774,-.2411,0;7.3744,-.2453,0;6.0757,2.01,0;-.0614,-1.8827,0;-.7444,-1.6996,0;-.9274,-2.3826,0;-1.1105,-3.0656,0;-.6106,-3.9317,0;-1.2936,-3.7486,0;1.9876,-2.4319,0;1.4877,-1.5658,0;.6216,-2.0657,0;1.1216,-2.9318,0;9.1154,1.7592,0;8.6833,2.5097,0;4.3392,2.0082,0;3.0367,-1.7489,0;.2555,-3.4317,0;

Duplicates CHEMBL5196307_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196307_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196307_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196307_p7.sdf

Formula	C₁₈H₂₃N₆O₂S
MW	387.48
InChIKey	FDUVMKSGUXKXMK-PBIDQQONNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.5043
PSA	122.82
MR	107.956
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.61552
PM7_Total_Energy_ev	-4398.97146
PM7_Electronic_Energy_ev	-37288.74175
PM7_Dipole_Debye	10.78025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.876
PM7_LUMO_Energy_ev	-3.332
PM7_COSMO_Area_square_ang	378.64
PM7_COSMO_Volue_cubic_ang	441.91
PM7_Electron_Affinity_ev	3.332
PM7_Ionization_Energy_ev	10.876
PM7_Energy_Gap_ev	7.544
PM7_Global_Hardness_ev	3.772
PM7_Global_Softness_ev	0.2651113467656416
PM7_Chemical_Potential_ev	-7.104
PM7_Electronigativity_ev	7.104
PM7_Back_Donation_Energy_ev	-0.943
PM7_Electrophilicity_ev	6.689662778366914
OPENEYE_Name	dimethyl-[2-[[2-(3-sulfamoylanilino)quinazolin-4-yl]amino]ethyl]ammonium
SMILES	c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)S(=O)(=O)N)NCC[NH+](C)C
Canonical_SMILES	C[NH+](CCNc1nc(Nc2cccc(c2)S(=O)(=O)N)nc2c1cccc2)C
InChI	1/C18H22N6O2S/c1-24(2)11-10-20-17-15-8-3-4-9-16(15)22-18(23-17)21-13-6-5-7-14(12-13)27(19,25)26/h3-9,12H,10-11H2,1-2H3,(H2,19,25,26)(H2,20,21,22,23)/p+1/fC18H23N6O2S/h20-21,24H,19H2/q+1
InChI_3D	1S/C18H22N6O2S/c1-24(2)11-10-20-17-15-8-3-4-9-16(15)22-18(23-17)21-13-6-5-7-14(12-13)27(19,25)26/h3-9,12H,10-11H2,1-2H3,(H2,19,25,26)(H2,20,21,22,23)/p+1
AuxInfo	1/1/N:15,16,1,2,3,6,7,4,5,17,18,8,11,12,9,10,13,14,21,23,22,19,20,24,25,26,27/E:(1,2)(25,26)/F:m/E:m/CRV:27.6/rA:50nCCCCCCCCCCCCCCCCCCNNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;s9;;;;;s17;s10d14;d13s14;;s11s14;s13s17;s15s16s18;;;s12s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s21;s22;s23;s24;/rC:;0,1.0056,0;6.0713,-.4951,0;.8679,-.4977,0;.8679,1.5135,0;5.2073,.0084,0;6.9424,.0065,0;6.0767,1.51,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;6.9495,1.0116,0;2.6038,-.4989,0;3.4735,1.0079,0;-.4944,-2.1326,0;-.8605,-3.4986,0;1.7377,-1.9988,0;.8716,-2.4988,0;2.6012,1.5123,0;3.4748,.0023,0;8.6827,2.0097,0;4.3394,1.5082,0;2.6037,-1.4989,0;.0055,-2.9987,0;8.3151,.644,0;7.3171,2.3772,0;7.8161,1.5106,0;-.4326,-.2506,0;-.4337,1.2543,0;6.07,-.9951,0;.8677,-.9977,0;.8679,2.0135,0;4.774,-.2411,0;7.3744,-.2453,0;6.0757,2.01,0;-.0614,-1.8827,0;-.7444,-1.6996,0;-.9274,-2.3826,0;-1.1105,-3.0656,0;-.6106,-3.9317,0;-1.2936,-3.7486,0;1.9876,-2.4319,0;1.4877,-1.5658,0;.6216,-2.0657,0;1.1216,-2.9318,0;9.1154,1.7592,0;8.6833,2.5097,0;4.3392,2.0082,0;3.0367,-1.7489,0;.2555,-3.4317,0;
Duplicates	CHEMBL5196307_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196307_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196307_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196307_p7.sdf