CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196929_s0 (2539775)

Formula C₃₂H₂₈ClF₂N₅O₃S

MW 636.12

InChIKey UQAJBRWEKKALSW-YMXGDNNLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.79

logP 7.5429

PSA 133.7

MR 169.713

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.0984

PM7_Total_Energy_ev -7499.23108

PM7_Electronic_Energy_ev -78259.1175

PM7_Dipole_Debye 12.69303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.117

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 515.6

PM7_COSMO_Volue_cubic_ang 725.06

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 8.117

PM7_Energy_Gap_ev 7.18

PM7_Global_Hardness_ev 3.59

PM7_Global_Softness_ev 0.2785515320334262

PM7_Chemical_Potential_ev -4.527

PM7_Electronigativity_ev 4.527

PM7_Back_Donation_Energy_ev -0.8975

PM7_Electrophilicity_ev 2.8542798050139275

OPENEYE_Name (2~{S})-5-(2-chlorophenyl)sulfanyl-2-[6-(3,4-difluoroanilino)-2-pyridyl]-4-hydroxy-2-[6-(tetrahydropyran-4-ylamino)-2-pyridyl]-1,3-dihydropyridin-6-one

SMILES c1ccc(c(c1)SC2=C(CC(NC2=O)(c3cccc(n3)Nc4ccc(c(c4)F)F)c5cccc(n5)NC6CCOCC6)O)Cl

Canonical_SMILES OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c1cccc(n1)Nc1ccc(c(c1)F)F)c1cccc(n1)NC1CCOCC1

InChI 1/C32H28ClF2N5O3S/c33-21-5-1-2-6-25(21)44-30-24(41)18-32(40-31(30)42,26-7-3-9-28(38-26)36-19-13-15-43-16-14-19)27-8-4-10-29(39-27)37-20-11-12-22(34)23(35)17-20/h1-12,17,19,41H,13-16,18H2,(H,36,38)(H,37,39)(H,40,42)/f/h36-37,40H

InChI_3D 1S/C32H28ClF2N5O3S/c33-21-5-1-2-6-25(21)44-30-24(41)18-32(40-31(30)42,26-7-3-9-28(38-26)36-19-13-15-43-16-14-19)27-8-4-10-29(39-27)37-20-11-12-22(34)23(35)17-20/h1-12,17,19,41H,13-16,18H2,(H,36,38)(H,37,39)(H,40,42)/t32-/m0/s1

AuxInfo 1/1/N:2,1,4,3,8,7,10,9,12,11,5,6,27,28,29,30,13,26,31,14,18,15,16,24,17,20,19,22,21,23,25,32,44,41,42,37,36,34,33,35,40,38,39,43/E:(13,14)(15,16)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;s1;s2;d3;d4;s3;s4;;s5d13;s6;s13d15;d7;d8s17;s9;s10;d11;d12;;d23;s23;s24;;;s27;s28;s27s28;s19s20s26;d19s21;d20s22;s25s32;s14s21;s22s31;d25;s29s30;s24;s15;s16;s17s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;s37;s40;/rC:-8.0231,-1.0208,0;-7.3866,-1.7922,0;;.3696,4.3051,0;3.2465,.1206,0;4.1088,-.3857,0;-7.6787,-.0819,0;-6.3958,-1.623,0;-.8675,.4975,0;-.2725,3.5384,0;.8675,.4975,0;.0322,5.2465,0;4.1207,1.6194,0;3.248,1.1207,0;4.9816,.1131,0;4.9919,1.1182,0;-6.6879,.0873,0;-6.0414,-.6824,0;-.8675,1.5027,0;-1.2621,3.7149,0;.8675,1.5027,0;-.9574,5.423,0;-4.3612,2.03,0;-4.0155,2.9683,0;-3.7158,1.2593,0;-3.031,3.1439,0;-4.0017,6.5041,0;-2.6683,7.614,0;-4.6448,7.2766,0;-3.3113,8.3866,0;-3.0167,6.6767,0;-2.3856,2.3732,0;0,2.0104,0;-1.6096,4.6581,0;-2.7248,1.427,0;1.735,2.0001,0;-1.2948,6.3643,0;-4.0615,.321,0;-4.3029,8.2218,0;-4.6575,3.735,0;5.8439,-.3933,0;5.8601,1.6144,0;-6.0853,1.7303,0;-5.0556,-.514,0;-8.5159,-1.105,0;-7.5609,-2.2609,0;0,-.5,0;.8618,4.2173,0;2.8123,-.1274,0;4.1059,-.8857,0;-7.9986,.3023,0;-6.0776,-2.0087,0;-1.3001,.2469,0;-.1017,3.0685,0;1.3001,.2469,0;.3549,5.6284,0;4.1214,2.1194,0;-2.598,3.3939,0;-3.2024,3.6136,0;-3.8317,6.0339,0;-4.4355,6.2553,0;-2.345,7.9955,0;-2.2367,7.3615,0;-4.967,6.8942,0;-5.0778,7.5266,0;-3.4786,8.8578,0;-2.8769,8.634,0;-3.0182,6.1767,0;-2.4037,1.0437,0;1.7365,2.5001,0;-.9715,6.7458,0;-4.4861,4.2047,0;

Duplicates CHEMBL5196929_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196929_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196929_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196929_s0.sdf

Formula	C₃₂H₂₈ClF₂N₅O₃S
MW	636.12
InChIKey	UQAJBRWEKKALSW-YMXGDNNLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.79
logP	7.5429
PSA	133.7
MR	169.713
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.0984
PM7_Total_Energy_ev	-7499.23108
PM7_Electronic_Energy_ev	-78259.1175
PM7_Dipole_Debye	12.69303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.117
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	515.6
PM7_COSMO_Volue_cubic_ang	725.06
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	8.117
PM7_Energy_Gap_ev	7.18
PM7_Global_Hardness_ev	3.59
PM7_Global_Softness_ev	0.2785515320334262
PM7_Chemical_Potential_ev	-4.527
PM7_Electronigativity_ev	4.527
PM7_Back_Donation_Energy_ev	-0.8975
PM7_Electrophilicity_ev	2.8542798050139275
OPENEYE_Name	(2~{S})-5-(2-chlorophenyl)sulfanyl-2-[6-(3,4-difluoroanilino)-2-pyridyl]-4-hydroxy-2-[6-(tetrahydropyran-4-ylamino)-2-pyridyl]-1,3-dihydropyridin-6-one
SMILES	c1ccc(c(c1)SC2=C(CC(NC2=O)(c3cccc(n3)Nc4ccc(c(c4)F)F)c5cccc(n5)NC6CCOCC6)O)Cl
Canonical_SMILES	OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c1cccc(n1)Nc1ccc(c(c1)F)F)c1cccc(n1)NC1CCOCC1
InChI	1/C32H28ClF2N5O3S/c33-21-5-1-2-6-25(21)44-30-24(41)18-32(40-31(30)42,26-7-3-9-28(38-26)36-19-13-15-43-16-14-19)27-8-4-10-29(39-27)37-20-11-12-22(34)23(35)17-20/h1-12,17,19,41H,13-16,18H2,(H,36,38)(H,37,39)(H,40,42)/f/h36-37,40H
InChI_3D	1S/C32H28ClF2N5O3S/c33-21-5-1-2-6-25(21)44-30-24(41)18-32(40-31(30)42,26-7-3-9-28(38-26)36-19-13-15-43-16-14-19)27-8-4-10-29(39-27)37-20-11-12-22(34)23(35)17-20/h1-12,17,19,41H,13-16,18H2,(H,36,38)(H,37,39)(H,40,42)/t32-/m0/s1
AuxInfo	1/1/N:2,1,4,3,8,7,10,9,12,11,5,6,27,28,29,30,13,26,31,14,18,15,16,24,17,20,19,22,21,23,25,32,44,41,42,37,36,34,33,35,40,38,39,43/E:(13,14)(15,16)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;s1;s2;d3;d4;s3;s4;;s5d13;s6;s13d15;d7;d8s17;s9;s10;d11;d12;;d23;s23;s24;;;s27;s28;s27s28;s19s20s26;d19s21;d20s22;s25s32;s14s21;s22s31;d25;s29s30;s24;s15;s16;s17s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;s37;s40;/rC:-8.0231,-1.0208,0;-7.3866,-1.7922,0;;.3696,4.3051,0;3.2465,.1206,0;4.1088,-.3857,0;-7.6787,-.0819,0;-6.3958,-1.623,0;-.8675,.4975,0;-.2725,3.5384,0;.8675,.4975,0;.0322,5.2465,0;4.1207,1.6194,0;3.248,1.1207,0;4.9816,.1131,0;4.9919,1.1182,0;-6.6879,.0873,0;-6.0414,-.6824,0;-.8675,1.5027,0;-1.2621,3.7149,0;.8675,1.5027,0;-.9574,5.423,0;-4.3612,2.03,0;-4.0155,2.9683,0;-3.7158,1.2593,0;-3.031,3.1439,0;-4.0017,6.5041,0;-2.6683,7.614,0;-4.6448,7.2766,0;-3.3113,8.3866,0;-3.0167,6.6767,0;-2.3856,2.3732,0;0,2.0104,0;-1.6096,4.6581,0;-2.7248,1.427,0;1.735,2.0001,0;-1.2948,6.3643,0;-4.0615,.321,0;-4.3029,8.2218,0;-4.6575,3.735,0;5.8439,-.3933,0;5.8601,1.6144,0;-6.0853,1.7303,0;-5.0556,-.514,0;-8.5159,-1.105,0;-7.5609,-2.2609,0;0,-.5,0;.8618,4.2173,0;2.8123,-.1274,0;4.1059,-.8857,0;-7.9986,.3023,0;-6.0776,-2.0087,0;-1.3001,.2469,0;-.1017,3.0685,0;1.3001,.2469,0;.3549,5.6284,0;4.1214,2.1194,0;-2.598,3.3939,0;-3.2024,3.6136,0;-3.8317,6.0339,0;-4.4355,6.2553,0;-2.345,7.9955,0;-2.2367,7.3615,0;-4.967,6.8942,0;-5.0778,7.5266,0;-3.4786,8.8578,0;-2.8769,8.634,0;-3.0182,6.1767,0;-2.4037,1.0437,0;1.7365,2.5001,0;-.9715,6.7458,0;-4.4861,4.2047,0;
Duplicates	CHEMBL5196929_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196929_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196929_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196929_s0.sdf