CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186905_p0 (2528786)

Formula C₂₁H₂₇N₇OS

MW 425.55

InChIKey VKUOHFUXKCPMNN-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 3.4901

PSA 132.27

MR 127.576

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.95361

PM7_Total_Energy_ev -4718.34007

PM7_Electronic_Energy_ev -40665.02584

PM7_Dipole_Debye 5.56557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.11

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 438.29

PM7_COSMO_Volue_cubic_ang 511.54

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 8.11

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -4.2845

PM7_Electronigativity_ev 4.2845

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 2.3992864004705265

OPENEYE_Name 1-[5-[2-[4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone

SMILES c1c(cnc(n1)N)CN2CCN(CC2)c3nc(cs3)c4c(c(c([nH]4)C)C(=O)C)CC

Canonical_SMILES CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)N1CCN(CC1)Cc1cnc(nc1)N

InChI 1/C21H27N7OS/c1-4-16-18(14(3)29)13(2)25-19(16)17-12-30-21(26-17)28-7-5-27(6-8-28)11-15-9-23-20(22)24-10-15/h9-10,12,25H,4-8,11H2,1-3H3,(H2,22,23,24)/f/h22H2

InChI_3D 1S/C21H27N7OS/c1-4-16-18(14(3)29)13(2)25-19(16)17-12-30-21(26-17)28-7-5-27(6-8-28)11-15-9-23-20(22)24-10-15/h9-10,12,25H,4-8,11H2,1-3H3,(H2,22,23,24)

AuxInfo 1/1/N:19,17,18,20,15,16,13,14,1,2,21,3,9,12,5,6,7,4,8,10,11,28,22,23,25,24,27,26,29,30/E:(5,6)(7,8)(9,10)(23,24)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s4;d3;d6s7;d4;;;s4;;;s13;s14;s9;s12;;s6s19;s5;s1d10;d2s10;s7d11;s8s9;s11s13s14;s15s16s21;s10;d12;s3s11;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s28;s28;/rC:0,1.0051,0;.8674,-.4976,0;-5.9188,-2.8521,0;-5.9911,-6.2456,0;;-5.3231,-5.4995,0;-5.4187,-3.7181,0;-5.8242,-4.6323,0;-6.9047,-5.839,0;1.7348,1.0051,0;-4.3355,-2.5111,0;-5.7818,-7.2234,0;-2.6048,-2.5111,0;-3.4743,-1.0099,0;-1.7351,-2.0073,0;-2.6046,-.5062,0;-7.7691,-6.3418,0;-6.524,-7.8936,0;-3.3337,-5.7054,0;-4.3284,-5.6024,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;-4.4398,-3.5073,0;-6.8063,-4.8435,0;-3.4702,-2.0099,0;-1.7307,-1.0024,0;3.2529,1.8757,0;-4.8303,-7.531,0;-5.2541,-2.1047,0;-.4337,1.2538,0;.8674,-.9976,0;-6.4162,-2.8014,0;-2.9264,-2.894,0;-2.2833,-2.894,0;-3.6464,-.5405,0;-3.9664,-1.0983,0;-1.5643,-2.4773,0;-1.2425,-1.9217,0;-2.2852,-.1215,0;-2.9272,-.1242,0;-7.5177,-6.774,0;-8.0205,-5.9096,0;-8.2013,-6.5932,0;-6.8591,-7.5226,0;-6.1888,-8.2647,0;-6.895,-8.2288,0;-3.2822,-5.208,0;-3.3852,-6.2027,0;-2.8364,-5.7568,0;-4.2769,-5.1051,0;-4.3799,-6.0998,0;-.6147,-.9339,0;-1.1159,-.0685,0;-7.1793,-4.5105,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates CHEMBL5186905_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186905_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186905_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186905_p0.sdf

Formula	C₂₁H₂₇N₇OS
MW	425.55
InChIKey	VKUOHFUXKCPMNN-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	3.4901
PSA	132.27
MR	127.576
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.95361
PM7_Total_Energy_ev	-4718.34007
PM7_Electronic_Energy_ev	-40665.02584
PM7_Dipole_Debye	5.56557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.11
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	438.29
PM7_COSMO_Volue_cubic_ang	511.54
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	8.11
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-4.2845
PM7_Electronigativity_ev	4.2845
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	2.3992864004705265
OPENEYE_Name	1-[5-[2-[4-[(2-aminopyrimidin-5-yl)methyl]piperazin-1-yl]thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1c(cnc(n1)N)CN2CCN(CC2)c3nc(cs3)c4c(c(c([nH]4)C)C(=O)C)CC
Canonical_SMILES	CCc1c([nH]c(c1C(=O)C)C)c1csc(n1)N1CCN(CC1)Cc1cnc(nc1)N
InChI	1/C21H27N7OS/c1-4-16-18(14(3)29)13(2)25-19(16)17-12-30-21(26-17)28-7-5-27(6-8-28)11-15-9-23-20(22)24-10-15/h9-10,12,25H,4-8,11H2,1-3H3,(H2,22,23,24)/f/h22H2
InChI_3D	1S/C21H27N7OS/c1-4-16-18(14(3)29)13(2)25-19(16)17-12-30-21(26-17)28-7-5-27(6-8-28)11-15-9-23-20(22)24-10-15/h9-10,12,25H,4-8,11H2,1-3H3,(H2,22,23,24)
AuxInfo	1/1/N:19,17,18,20,15,16,13,14,1,2,21,3,9,12,5,6,7,4,8,10,11,28,22,23,25,24,27,26,29,30/E:(5,6)(7,8)(9,10)(23,24)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s4;d3;d6s7;d4;;;s4;;;s13;s14;s9;s12;;s6s19;s5;s1d10;d2s10;s7d11;s8s9;s11s13s14;s15s16s21;s10;d12;s3s11;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s28;s28;/rC:0,1.0051,0;.8674,-.4976,0;-5.9188,-2.8521,0;-5.9911,-6.2456,0;;-5.3231,-5.4995,0;-5.4187,-3.7181,0;-5.8242,-4.6323,0;-6.9047,-5.839,0;1.7348,1.0051,0;-4.3355,-2.5111,0;-5.7818,-7.2234,0;-2.6048,-2.5111,0;-3.4743,-1.0099,0;-1.7351,-2.0073,0;-2.6046,-.5062,0;-7.7691,-6.3418,0;-6.524,-7.8936,0;-3.3337,-5.7054,0;-4.3284,-5.6024,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;-4.4398,-3.5073,0;-6.8063,-4.8435,0;-3.4702,-2.0099,0;-1.7307,-1.0024,0;3.2529,1.8757,0;-4.8303,-7.531,0;-5.2541,-2.1047,0;-.4337,1.2538,0;.8674,-.9976,0;-6.4162,-2.8014,0;-2.9264,-2.894,0;-2.2833,-2.894,0;-3.6464,-.5405,0;-3.9664,-1.0983,0;-1.5643,-2.4773,0;-1.2425,-1.9217,0;-2.2852,-.1215,0;-2.9272,-.1242,0;-7.5177,-6.774,0;-8.0205,-5.9096,0;-8.2013,-6.5932,0;-6.8591,-7.5226,0;-6.1888,-8.2647,0;-6.895,-8.2288,0;-3.2822,-5.208,0;-3.3852,-6.2027,0;-2.8364,-5.7568,0;-4.2769,-5.1051,0;-4.3799,-6.0998,0;-.6147,-.9339,0;-1.1159,-.0685,0;-7.1793,-4.5105,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	CHEMBL5186905_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186905_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186905_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186905_p0.sdf