CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197225 (2540084)

Formula C₂₇H₂₄N₆O₂S

MW 496.59

InChIKey YDTJSZYOYIBCII-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 5.3901

PSA 133.2

MR 142.158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.58071

PM7_Total_Energy_ev -5523.48492

PM7_Electronic_Energy_ev -49552.36386

PM7_Dipole_Debye 5.08093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.806

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 497.01

PM7_COSMO_Volue_cubic_ang 569.2

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 7.806

PM7_Energy_Gap_ev 6.597

PM7_Global_Hardness_ev 3.2985

PM7_Global_Softness_ev 0.3031681067151736

PM7_Chemical_Potential_ev -4.5075

PM7_Electronigativity_ev 4.5075

PM7_Back_Donation_Energy_ev -0.824625

PM7_Electrophilicity_ev 3.0798175306957707

OPENEYE_Name ~{N}-[1-[4-[(3-hydroxyphenyl)methylamino]-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-yl]-2-methyl-indol-4-yl]thiazole-4-carboxamide

SMILES c1cc(cc(c1)O)CNc2c3c(nc(n2)n4c5cccc(c5cc4C)NC(=O)c6cscn6)CCC3

Canonical_SMILES Oc1cccc(c1)CNc1nc(nc2c1CCC2)n1c(C)cc2c1cccc2NC(=O)c1ncsc1

InChI 1/C27H24N6O2S/c1-16-11-20-22(30-26(35)23-14-36-15-29-23)9-4-10-24(20)33(16)27-31-21-8-3-7-19(21)25(32-27)28-13-17-5-2-6-18(34)12-17/h2,4-6,9-12,14-15,34H,3,7-8,13H2,1H3,(H,30,35)(H,28,31,32)/f/h28,30H

InChI_3D 1S/C27H24N6O2S/c1-16-11-20-22(30-26(35)23-14-36-15-29-23)9-4-10-24(20)33(16)27-31-21-8-3-7-19(21)25(32-27)28-13-17-5-2-6-18(34)12-17/h2,4-6,9-12,14-15,34H,3,7-8,13H2,1H3,(H,30,35)(H,28,31,32)

AuxInfo 1/1/N:26,1,25,2,3,6,23,24,5,4,7,8,27,9,10,19,13,16,12,11,18,15,17,14,20,22,21,33,28,32,29,30,31,35,34,36/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;;;s7;;s3d8;s4d11;d5s11;d6s8;d9;d12;d7;s12;;s17;s12;s18;s23s24;s19;s13;d10s17;s18d21;d20s21;s14s19s21;s15s22;s20s27;d22;s16;s9s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s32;s33;s35;/rC:-1.2769,3.1441,0;0,1.0058,0;-.2993,3.3549,0;.868,1.5138,0;;-1.9495,3.8911,0;2.6938,-.3125,0;-.6603,5.0521,0;-.8079,-3.5858,0;.5006,-4.5402,0;1.736,-.0012,0;3.6225,4.1762,0;.0124,4.3051,0;1.736,1.0058,0;.868,-.4978,0;-1.6446,4.8489,0;.0007,-2.9973,0;4.2954,3.4268,0;3.2858,.5023,0;2.6374,3.9742,0;3.0028,2.268,0;.0012,-1.9973,0;4.1274,5.0475,0;5.216,3.8351,0;5.1122,4.8369,0;4.2858,.5024,0;.9908,4.5117,0;.8097,-3.5875,0;3.9813,2.4774,0;2.3308,3.0163,0;2.6938,1.3169,0;.8675,-1.4978,0;1.9693,4.7182,0;-.8646,-1.4969,0;-2.3138,5.592,0;-.5038,-4.5387,0;-1.4307,2.6684,0;-.4337,1.2545,0;.0353,2.9834,0;.868,2.0138,0;-.4327,-.2506,0;-2.4383,3.7857,0;2.8483,-.788,0;-.5044,5.5272,0;-1.2831,-3.4302,0;.7943,-4.9449,0;3.671,5.2515,0;4.2826,5.5228,0;5.7053,3.9383,0;5.3699,3.3593,0;5.1651,5.3341,0;5.6122,4.8362,0;4.2858,.0024,0;4.2858,1.0024,0;4.7858,.5024,0;.8876,5.0009,0;1.0941,4.0225,0;1.3004,-1.748,0;2.1244,5.1936,0;-2.8029,5.488,0;

Duplicates CHEMBL5197225

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197225.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197225.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197225.sdf

Formula	C₂₇H₂₄N₆O₂S
MW	496.59
InChIKey	YDTJSZYOYIBCII-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	5.3901
PSA	133.2
MR	142.158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.58071
PM7_Total_Energy_ev	-5523.48492
PM7_Electronic_Energy_ev	-49552.36386
PM7_Dipole_Debye	5.08093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.806
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	497.01
PM7_COSMO_Volue_cubic_ang	569.2
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	7.806
PM7_Energy_Gap_ev	6.597
PM7_Global_Hardness_ev	3.2985
PM7_Global_Softness_ev	0.3031681067151736
PM7_Chemical_Potential_ev	-4.5075
PM7_Electronigativity_ev	4.5075
PM7_Back_Donation_Energy_ev	-0.824625
PM7_Electrophilicity_ev	3.0798175306957707
OPENEYE_Name	~{N}-[1-[4-[(3-hydroxyphenyl)methylamino]-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-yl]-2-methyl-indol-4-yl]thiazole-4-carboxamide
SMILES	c1cc(cc(c1)O)CNc2c3c(nc(n2)n4c5cccc(c5cc4C)NC(=O)c6cscn6)CCC3
Canonical_SMILES	Oc1cccc(c1)CNc1nc(nc2c1CCC2)n1c(C)cc2c1cccc2NC(=O)c1ncsc1
InChI	1/C27H24N6O2S/c1-16-11-20-22(30-26(35)23-14-36-15-29-23)9-4-10-24(20)33(16)27-31-21-8-3-7-19(21)25(32-27)28-13-17-5-2-6-18(34)12-17/h2,4-6,9-12,14-15,34H,3,7-8,13H2,1H3,(H,30,35)(H,28,31,32)/f/h28,30H
InChI_3D	1S/C27H24N6O2S/c1-16-11-20-22(30-26(35)23-14-36-15-29-23)9-4-10-24(20)33(16)27-31-21-8-3-7-19(21)25(32-27)28-13-17-5-2-6-18(34)12-17/h2,4-6,9-12,14-15,34H,3,7-8,13H2,1H3,(H,30,35)(H,28,31,32)
AuxInfo	1/1/N:26,1,25,2,3,6,23,24,5,4,7,8,27,9,10,19,13,16,12,11,18,15,17,14,20,22,21,33,28,32,29,30,31,35,34,36/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;;;s7;;s3d8;s4d11;d5s11;d6s8;d9;d12;d7;s12;;s17;s12;s18;s23s24;s19;s13;d10s17;s18d21;d20s21;s14s19s21;s15s22;s20s27;d22;s16;s9s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s32;s33;s35;/rC:-1.2769,3.1441,0;0,1.0058,0;-.2993,3.3549,0;.868,1.5138,0;;-1.9495,3.8911,0;2.6938,-.3125,0;-.6603,5.0521,0;-.8079,-3.5858,0;.5006,-4.5402,0;1.736,-.0012,0;3.6225,4.1762,0;.0124,4.3051,0;1.736,1.0058,0;.868,-.4978,0;-1.6446,4.8489,0;.0007,-2.9973,0;4.2954,3.4268,0;3.2858,.5023,0;2.6374,3.9742,0;3.0028,2.268,0;.0012,-1.9973,0;4.1274,5.0475,0;5.216,3.8351,0;5.1122,4.8369,0;4.2858,.5024,0;.9908,4.5117,0;.8097,-3.5875,0;3.9813,2.4774,0;2.3308,3.0163,0;2.6938,1.3169,0;.8675,-1.4978,0;1.9693,4.7182,0;-.8646,-1.4969,0;-2.3138,5.592,0;-.5038,-4.5387,0;-1.4307,2.6684,0;-.4337,1.2545,0;.0353,2.9834,0;.868,2.0138,0;-.4327,-.2506,0;-2.4383,3.7857,0;2.8483,-.788,0;-.5044,5.5272,0;-1.2831,-3.4302,0;.7943,-4.9449,0;3.671,5.2515,0;4.2826,5.5228,0;5.7053,3.9383,0;5.3699,3.3593,0;5.1651,5.3341,0;5.6122,4.8362,0;4.2858,.0024,0;4.2858,1.0024,0;4.7858,.5024,0;.8876,5.0009,0;1.0941,4.0225,0;1.3004,-1.748,0;2.1244,5.1936,0;-2.8029,5.488,0;
Duplicates	CHEMBL5197225
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197225.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197225.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197225.sdf