CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100159_t1 (173)

Formula C₂₇H₂₂N₆O₄S

MW 526.57

InChIKey KZLYTDDAKITJND-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.24

logP 3.4358

PSA 151.15

MR 144.828

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.0664

PM7_Total_Energy_ev -6087.48229

PM7_Electronic_Energy_ev -55113.09637

PM7_Dipole_Debye 8.06248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 498.66

PM7_COSMO_Volue_cubic_ang 589.82

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 3.0810457246189613

OPENEYE_Name 6-(2,4-dioxo-1~{H}-pyrimidin-5-yl)-~{N},~{N}-dimethyl-3-[(3~{R})-3-(3-pyridyl)-1,3-dihydropyrrolo[1,2-c]thiazole-7-carbonyl]indole-1-carboxamide

SMILES c1cc(cnc1)C2n3ccc(c3CS2)C(=O)c4cn(c5c4ccc(c5)c6c[nH]c(=O)[nH]c6=O)C(=O)N(C)C

Canonical_SMILES CN(C(=O)n1cc(c2c1cc(cc2)c1c[nH]c(=O)[nH]c1=O)C(=O)c1ccn2c1CS[C@@H]2c1cccnc1)C

InChI 1/C27H22N6O4S/c1-31(2)27(37)33-13-20(17-6-5-15(10-21(17)33)19-12-29-26(36)30-24(19)35)23(34)18-7-9-32-22(18)14-38-25(32)16-4-3-8-28-11-16/h3-13,25H,14H2,1-2H3,(H2,29,30,35,36)/f/h29-30H

InChI_3D 1S/C27H22N6O4S/c1-31(2)27(37)33-13-20(17-6-5-15(10-21(17)33)19-12-29-26(36)30-24(19)35)23(34)18-7-9-32-22(18)14-38-25(32)16-4-3-8-28-11-16/h3-13,25H,14H2,1-2H3,(H2,29,30,35,36)/t25-/m1/s1

AuxInfo 1/1/N:26,27,1,4,3,2,5,7,10,6,9,8,11,24,13,17,12,15,14,16,18,19,22,20,25,21,23,28,29,30,33,32,31,34,36,37,35,38/E:(1,2)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;;;d5;;s2;s3d6;d8s13;s5;d11s12;s4d9;s6d12;d15;s14;;s15s16;;s19;s17;;;d7s9;s8s21;s20s21;s11s18s23;s10s19s25;s23s26s27;d22;d23;d20;d21;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s26;s26;s26;s27;s27;s27;s29;s30;/rC:7.9718,-4.709,0;.868,-.4978,0;;7.3794,-3.9032,0;4.7242,-.8023,0;.868,1.5138,0;7.5654,-5.6284,0;-.8719,2.5083,0;5.9785,-4.927,0;5.5902,-1.3024,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-.8675,1.5032,0;3.9809,-1.4715,0;2.6938,-.3125,0;6.3848,-4.0076,0;1.736,1.0058,0;4.3876,-2.3851,0;-1.7327,1.0019,0;-2.6066,2.5008,0;3.0028,-1.2636,0;3.0028,2.268,0;4.178,-3.3684,0;5.796,-3.1993,0;4.6501,1.7327,0;4.29,3.4269,0;6.5667,-5.742,0;-1.7414,3.0121,0;-2.6023,1.4957,0;2.6938,1.3169,0;5.3821,-2.2807,0;3.981,2.4759,0;2.3336,-2.0067,0;2.3337,3.0111,0;-1.7284,.0019,0;-3.4763,2.9945,0;5.0486,-3.8718,0;8.4688,-4.6546,0;.8677,-.9978,0;-.4327,-.2506,0;7.5815,-3.4459,0;4.6719,-.305,0;.868,2.0138,0;7.8616,-6.0312,0;-.4392,2.759,0;5.4812,-4.9791,0;6.047,-1.0991,0;3.7858,.5023,0;3.9744,-3.8251,0;3.7026,-3.2137,0;6.2283,-2.9481,0;4.2785,1.3982,0;5.0217,2.0673,0;4.9847,1.3612,0;4.7655,3.2724,0;3.8144,3.5814,0;4.4445,3.9025,0;-1.7436,3.5121,0;-3.0339,1.2432,0;

Duplicates CHEMBL100159_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100159_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100159_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100159_t1.sdf

Formula	C₂₇H₂₂N₆O₄S
MW	526.57
InChIKey	KZLYTDDAKITJND-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.24
logP	3.4358
PSA	151.15
MR	144.828
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.0664
PM7_Total_Energy_ev	-6087.48229
PM7_Electronic_Energy_ev	-55113.09637
PM7_Dipole_Debye	8.06248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	498.66
PM7_COSMO_Volue_cubic_ang	589.82
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	3.0810457246189613
OPENEYE_Name	6-(2,4-dioxo-1~{H}-pyrimidin-5-yl)-~{N},~{N}-dimethyl-3-[(3~{R})-3-(3-pyridyl)-1,3-dihydropyrrolo[1,2-c]thiazole-7-carbonyl]indole-1-carboxamide
SMILES	c1cc(cnc1)C2n3ccc(c3CS2)C(=O)c4cn(c5c4ccc(c5)c6c[nH]c(=O)[nH]c6=O)C(=O)N(C)C
Canonical_SMILES	CN(C(=O)n1cc(c2c1cc(cc2)c1c[nH]c(=O)[nH]c1=O)C(=O)c1ccn2c1CS[C@@H]2c1cccnc1)C
InChI	1/C27H22N6O4S/c1-31(2)27(37)33-13-20(17-6-5-15(10-21(17)33)19-12-29-26(36)30-24(19)35)23(34)18-7-9-32-22(18)14-38-25(32)16-4-3-8-28-11-16/h3-13,25H,14H2,1-2H3,(H2,29,30,35,36)/f/h29-30H
InChI_3D	1S/C27H22N6O4S/c1-31(2)27(37)33-13-20(17-6-5-15(10-21(17)33)19-12-29-26(36)30-24(19)35)23(34)18-7-9-32-22(18)14-38-25(32)16-4-3-8-28-11-16/h3-13,25H,14H2,1-2H3,(H2,29,30,35,36)/t25-/m1/s1
AuxInfo	1/1/N:26,27,1,4,3,2,5,7,10,6,9,8,11,24,13,17,12,15,14,16,18,19,22,20,25,21,23,28,29,30,33,32,31,34,36,37,35,38/E:(1,2)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;;;d5;;s2;s3d6;d8s13;s5;d11s12;s4d9;s6d12;d15;s14;;s15s16;;s19;s17;;;d7s9;s8s21;s20s21;s11s18s23;s10s19s25;s23s26s27;d22;d23;d20;d21;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s26;s26;s26;s27;s27;s27;s29;s30;/rC:7.9718,-4.709,0;.868,-.4978,0;;7.3794,-3.9032,0;4.7242,-.8023,0;.868,1.5138,0;7.5654,-5.6284,0;-.8719,2.5083,0;5.9785,-4.927,0;5.5902,-1.3024,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-.8675,1.5032,0;3.9809,-1.4715,0;2.6938,-.3125,0;6.3848,-4.0076,0;1.736,1.0058,0;4.3876,-2.3851,0;-1.7327,1.0019,0;-2.6066,2.5008,0;3.0028,-1.2636,0;3.0028,2.268,0;4.178,-3.3684,0;5.796,-3.1993,0;4.6501,1.7327,0;4.29,3.4269,0;6.5667,-5.742,0;-1.7414,3.0121,0;-2.6023,1.4957,0;2.6938,1.3169,0;5.3821,-2.2807,0;3.981,2.4759,0;2.3336,-2.0067,0;2.3337,3.0111,0;-1.7284,.0019,0;-3.4763,2.9945,0;5.0486,-3.8718,0;8.4688,-4.6546,0;.8677,-.9978,0;-.4327,-.2506,0;7.5815,-3.4459,0;4.6719,-.305,0;.868,2.0138,0;7.8616,-6.0312,0;-.4392,2.759,0;5.4812,-4.9791,0;6.047,-1.0991,0;3.7858,.5023,0;3.9744,-3.8251,0;3.7026,-3.2137,0;6.2283,-2.9481,0;4.2785,1.3982,0;5.0217,2.0673,0;4.9847,1.3612,0;4.7655,3.2724,0;3.8144,3.5814,0;4.4445,3.9025,0;-1.7436,3.5121,0;-3.0339,1.2432,0;
Duplicates	CHEMBL100159_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100159_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100159_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100159_t1.sdf