CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102908_p0_t0 (3019)

Formula C₂₁H₂₁BrClN₅O₂S

MW 522.85

InChIKey SEEORMPQTKDNNU-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.57

logP 4.8053

PSA 101.88

MR 138.151

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.97986

PM7_Total_Energy_ev -5048.32352

PM7_Electronic_Energy_ev -43844.77445

PM7_Dipole_Debye 2.33395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 449.23

PM7_COSMO_Volue_cubic_ang 533.66

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 7.702

PM7_Global_Hardness_ev 3.851

PM7_Global_Softness_ev 0.25967281225655675

PM7_Chemical_Potential_ev -5.064

PM7_Electronigativity_ev 5.064

PM7_Back_Donation_Energy_ev -0.96275

PM7_Electrophilicity_ev 3.3295372630485587

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

SMILES c1cc(c(cc1N=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)S)Cl)Br

Canonical_SMILES COc1cc2ncnc(c2cc1OC)N1CCN(CC1)/C(=Nc1ccc(c(c1)Cl)Br)/S

InChI 1/C21H21BrClN5O2S/c1-29-18-10-14-17(11-19(18)30-2)24-12-25-20(14)27-5-7-28(8-6-27)21(31)26-13-3-4-15(22)16(23)9-13/h3-4,9-12H,5-8H2,1-2H3,(H,26,31)/f/h31H

InChI_3D 1S/C21H21BrClN5O2S/c1-29-18-10-14-17(11-19(18)30-2)24-12-25-20(14)27-5-7-28(8-6-27)21(31)26-13-3-4-15(22)16(23)9-13/h3-4,9-12H,5-8H2,1-2H3,(H,26,31)

AuxInfo 1/1/N:20,21,1,2,16,17,18,19,5,3,4,6,9,7,13,12,8,10,11,14,15,31,30,22,23,24,25,26,27,28,29/E:(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s5;s2d12;s7;;;;s16;s17;;;d6s8;s6d14;s9w15;s14s16s17;s15s18s19;s10s20;s11s21;s15;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s29;/rC:2.6048,-7.2566,0;2.6047,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;.8698,-7.2565,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;1.7373,-6.759,0;;0,1.0056,0;.8697,-8.2617,0;1.7371,-8.7694,0;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;-.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;-.8653,-.5013,0;-.8675,1.5031,0;3.4694,-5.7592,0;.0022,-8.759,0;1.7371,-9.7694,0;3.0374,-7.006,0;3.0384,-8.5106,0;.8677,-.9977,0;.8679,2.0135,0;.4371,-7.0058,0;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;-.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 CHEMBL102908_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102908_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102908_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102908_p0_t0.sdf

Formula	C₂₁H₂₁BrClN₅O₂S
MW	522.85
InChIKey	SEEORMPQTKDNNU-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.57
logP	4.8053
PSA	101.88
MR	138.151
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.97986
PM7_Total_Energy_ev	-5048.32352
PM7_Electronic_Energy_ev	-43844.77445
PM7_Dipole_Debye	2.33395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	449.23
PM7_COSMO_Volue_cubic_ang	533.66
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	7.702
PM7_Global_Hardness_ev	3.851
PM7_Global_Softness_ev	0.25967281225655675
PM7_Chemical_Potential_ev	-5.064
PM7_Electronigativity_ev	5.064
PM7_Back_Donation_Energy_ev	-0.96275
PM7_Electrophilicity_ev	3.3295372630485587
OPENEYE_Name	(1~{E})-~{N}-(4-bromo-3-chloro-phenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboximidothioic acid
SMILES	c1cc(c(cc1N=C(N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)S)Cl)Br
Canonical_SMILES	COc1cc2ncnc(c2cc1OC)N1CCN(CC1)/C(=Nc1ccc(c(c1)Cl)Br)/S
InChI	1/C21H21BrClN5O2S/c1-29-18-10-14-17(11-19(18)30-2)24-12-25-20(14)27-5-7-28(8-6-27)21(31)26-13-3-4-15(22)16(23)9-13/h3-4,9-12H,5-8H2,1-2H3,(H,26,31)/f/h31H
InChI_3D	1S/C21H21BrClN5O2S/c1-29-18-10-14-17(11-19(18)30-2)24-12-25-20(14)27-5-7-28(8-6-27)21(31)26-13-3-4-15(22)16(23)9-13/h3-4,9-12H,5-8H2,1-2H3,(H,26,31)
AuxInfo	1/1/N:20,21,1,2,16,17,18,19,5,3,4,6,9,7,13,12,8,10,11,14,15,31,30,22,23,24,25,26,27,28,29/E:(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s5;s2d12;s7;;;;s16;s17;;;d6s8;s6d14;s9w15;s14s16s17;s15s18s19;s10s20;s11s21;s15;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s29;/rC:2.6048,-7.2566,0;2.6047,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;.8698,-7.2565,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;1.7373,-6.759,0;;0,1.0056,0;.8697,-8.2617,0;1.7371,-8.7694,0;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;-.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;-.8653,-.5013,0;-.8675,1.5031,0;3.4694,-5.7592,0;.0022,-8.759,0;1.7371,-9.7694,0;3.0374,-7.006,0;3.0384,-8.5106,0;.8677,-.9977,0;.8679,2.0135,0;.4371,-7.0058,0;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;-.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	CHEMBL102908_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102908_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102908_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102908_p0_t0.sdf