CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104094_p0_t0 (4234)

Formula C₂₂H₂₃N₅O₄S

MW 453.51

InChIKey DRJDDSOQMOZFIC-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.1181

PSA 120.34

MR 131.504

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.18448

PM7_Total_Energy_ev -5298.43631

PM7_Electronic_Energy_ev -46203.33336

PM7_Dipole_Debye 5.15399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 434.73

PM7_COSMO_Volue_cubic_ang 511.52

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 7.517

PM7_Global_Hardness_ev 3.7585

PM7_Global_Softness_ev 0.26606358919781825

PM7_Chemical_Potential_ev -4.9195

PM7_Electronigativity_ev 4.9195

PM7_Back_Donation_Energy_ev -0.939625

PM7_Electrophilicity_ev 3.219566349607556

OPENEYE_Name (1~{E})-~{N}-(1,3-benzodioxol-5-yl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboximidothioic acid

SMILES c1cc2c(cc1N=C(N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC)S)OCO2

Canonical_SMILES COc1cc2ncnc(c2cc1OC)N1CCN(CC1)/C(=Nc1ccc2c(c1)OCO2)/S

InChI 1/C22H23N5O4S/c1-28-18-10-15-16(11-19(18)29-2)23-12-24-21(15)26-5-7-27(8-6-26)22(32)25-14-3-4-17-20(9-14)31-13-30-17/h3-4,9-12H,5-8,13H2,1-2H3,(H,25,32)/f/h32H

InChI_3D 1S/C22H23N5O4S/c1-28-18-10-15-16(11-19(18)29-2)23-12-24-21(15)26-5-7-27(8-6-26)22(32)25-14-3-4-17-20(9-14)31-13-30-17/h3-4,9-12H,5-8,13H2,1-2H3,(H,25,32)

AuxInfo 1/1/N:21,22,1,2,16,17,18,19,5,3,4,6,20,9,7,8,10,12,13,11,14,15,23,24,25,26,27,30,31,28,29,32/E:(5,6)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s2;s5d10;s3;s4d12;s7;;;;s16;s17;;;;d6s8;s6d14;s9w15;s14s16s17;s15s18s19;s10s20;s11s20;s12s21;s13s22;s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s32;/rC:2.6076,-7.2632,0;2.612,-8.2689,0;.8679,-.4977,0;.8679,1.5135,0;.8714,-7.2605,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;1.7373,-6.759,0;1.7374,-8.7654,0;.866,-8.2605,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;.5247,-9.8539,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;1.7374,-5.759,0;2.6037,-2.2489,0;2.6035,-4.2591,0;1.5264,-9.75,0;.1165,-8.9332,0;-.8653,-.5013,0;-.8675,1.5031,0;3.4694,-5.7592,0;3.0403,-7.0126,0;3.0446,-8.5195,0;.8677,-.9977,0;.8679,2.0135,0;.4389,-7.0096,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;.628,-10.3432,0;.049,-10.0078,0;-.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;3.9025,-5.5092,0;

Duplicates CHEMBL104094_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104094_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104094_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104094_p0_t0.sdf

Formula	C₂₂H₂₃N₅O₄S
MW	453.51
InChIKey	DRJDDSOQMOZFIC-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.1181
PSA	120.34
MR	131.504
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.18448
PM7_Total_Energy_ev	-5298.43631
PM7_Electronic_Energy_ev	-46203.33336
PM7_Dipole_Debye	5.15399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	434.73
PM7_COSMO_Volue_cubic_ang	511.52
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	7.517
PM7_Global_Hardness_ev	3.7585
PM7_Global_Softness_ev	0.26606358919781825
PM7_Chemical_Potential_ev	-4.9195
PM7_Electronigativity_ev	4.9195
PM7_Back_Donation_Energy_ev	-0.939625
PM7_Electrophilicity_ev	3.219566349607556
OPENEYE_Name	(1~{E})-~{N}-(1,3-benzodioxol-5-yl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboximidothioic acid
SMILES	c1cc2c(cc1N=C(N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC)S)OCO2
Canonical_SMILES	COc1cc2ncnc(c2cc1OC)N1CCN(CC1)/C(=Nc1ccc2c(c1)OCO2)/S
InChI	1/C22H23N5O4S/c1-28-18-10-15-16(11-19(18)29-2)23-12-24-21(15)26-5-7-27(8-6-26)22(32)25-14-3-4-17-20(9-14)31-13-30-17/h3-4,9-12H,5-8,13H2,1-2H3,(H,25,32)/f/h32H
InChI_3D	1S/C22H23N5O4S/c1-28-18-10-15-16(11-19(18)29-2)23-12-24-21(15)26-5-7-27(8-6-26)22(32)25-14-3-4-17-20(9-14)31-13-30-17/h3-4,9-12H,5-8,13H2,1-2H3,(H,25,32)
AuxInfo	1/1/N:21,22,1,2,16,17,18,19,5,3,4,6,20,9,7,8,10,12,13,11,14,15,23,24,25,26,27,30,31,28,29,32/E:(5,6)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s2;s5d10;s3;s4d12;s7;;;;s16;s17;;;;d6s8;s6d14;s9w15;s14s16s17;s15s18s19;s10s20;s11s20;s12s21;s13s22;s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s32;/rC:2.6076,-7.2632,0;2.612,-8.2689,0;.8679,-.4977,0;.8679,1.5135,0;.8714,-7.2605,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;1.7373,-6.759,0;1.7374,-8.7654,0;.866,-8.2605,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;.5247,-9.8539,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;1.7374,-5.759,0;2.6037,-2.2489,0;2.6035,-4.2591,0;1.5264,-9.75,0;.1165,-8.9332,0;-.8653,-.5013,0;-.8675,1.5031,0;3.4694,-5.7592,0;3.0403,-7.0126,0;3.0446,-8.5195,0;.8677,-.9977,0;.8679,2.0135,0;.4389,-7.0096,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;.628,-10.3432,0;.049,-10.0078,0;-.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;3.9025,-5.5092,0;
Duplicates	CHEMBL104094_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104094_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104094_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104094_p0_t0.sdf