CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188835_t1 (2530837)

Formula C₂₈H₂₄N₆O₄S

MW 540.6

InChIKey TWCSFQQXLUBQPY-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.88

logP 3.7368

PSA 144.61

MR 149.9

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.82667

PM7_Total_Energy_ev -6236.53954

PM7_Electronic_Energy_ev -56593.20355

PM7_Dipole_Debye 5.3529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -1.613

PM7_COSMO_Area_square_ang 521.83

PM7_COSMO_Volue_cubic_ang 610.52

PM7_Electron_Affinity_ev 1.613

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -5.425

PM7_Electronigativity_ev 5.425

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 3.8602603620146905

OPENEYE_Name (3~{S})-6-oxo-7-(6-phenoxy-3-pyridyl)-~{N}-[(3~{R})-1-prop-2-enoyl-3-piperidyl]-2-thia-5,7,11-triazatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,8(12),9-tetraene-3-carboxamide

SMILES c1ccc(cc1)Oc2ccc(cn2)n3c4ccnc5c4c(nc3=O)C(S5)C(=O)NC6CCCN(C6)C(=O)C=C

Canonical_SMILES C=CC(=O)N1CCC[C@H](C1)NC(=O)[C@H]1Sc2c3c1nc(=O)n(c3ccn2)c1ccc(nc1)Oc1ccccc1

InChI 1/C28H24N6O4S/c1-2-22(35)33-14-6-7-17(16-33)31-26(36)25-24-23-20(12-13-29-27(23)39-25)34(28(37)32-24)18-10-11-21(30-15-18)38-19-8-4-3-5-9-19/h2-5,8-13,15,17,25H,1,6-7,14,16H2,(H,31,36)/f/h31H

InChI_3D 1S/C28H24N6O4S/c1-2-22(35)33-14-6-7-17(16-33)31-26(36)25-24-23-20(12-13-29-27(23)39-25)34(28(37)32-24)18-10-11-21(30-15-18)38-19-8-4-3-5-9-19/h2-5,8-13,15,17,25H,1,6-7,14,16H2,(H,31,36)/t17-,25+/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,24,25,5,6,4,7,8,9,26,10,27,28,12,15,13,17,23,11,14,16,22,18,19,30,29,34,31,33,32,37,36,35,38,39/E:(4,5)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;;s4d10;s8d11;s11;d5s6;s14;s7;s11;;;d20;s16;s21;;s24;s24;;s25s27;s10d17;s9d18;d14s19;s12s13s19;s23s26s27;s22s28;d19;d22;d23;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s20;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s34;/rC:-.0275,-6.7624,0;-.0291,-5.7624,0;.8365,-7.266,0;3.4566,-2.7614,0;.842,-5.2609,0;1.7077,-6.7645,0;3.4553,-3.7614,0;.8707,-.4993,0;;1.7214,-2.7542,0;1.7393,1.0052,0;2.5941,-2.2553,0;1.7371,0,0;2.6132,1.498,0;1.7148,-5.7593,0;2.6262,2.5061,0;2.5827,-4.2604,0;.8707,1.5184,0;3.4805,-.0074,0;-2.4433,6.8282,0;-1.4564,6.9897,0;2.6375,3.506,0;-.8231,6.2158,0;1.5167,7.4779,0;2.1478,6.7022,0;.5247,7.3155,0;.805,5.6033,0;1.797,5.7657,0;1.7113,-3.7593,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;.1638,6.3774,0;1.7772,4.0158,0;4.3437,-.5123,0;3.5091,3.9962,0;-1.1766,5.2804,0;2.5815,-5.2604,0;.8761,2.5245,0;-.4608,-7.0119,0;-.4622,-5.5125,0;.8352,-7.766,0;3.8906,-2.5132,0;.8411,-4.7609,0;2.1396,-7.0163,0;3.8876,-4.0126,0;.8712,-.9993,0;-.4326,-.2506,0;1.2902,-2.5012,0;3.1262,2.5,0;-2.7599,7.2151,0;-2.62,6.3605,0;-1.2796,7.4574,0;1.9532,7.7217,0;1.3519,7.95,0;2.578,6.4473,0;2.4742,7.0809,0;.5318,7.8155,0;.0338,7.4103,0;.3699,5.3569,0;.9711,5.1317,0;2.2885,5.6738,0;1.3414,3.7707,0;

Duplicates CHEMBL5188835_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188835_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188835_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188835_t1.sdf

Formula	C₂₈H₂₄N₆O₄S
MW	540.6
InChIKey	TWCSFQQXLUBQPY-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.88
logP	3.7368
PSA	144.61
MR	149.9
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.82667
PM7_Total_Energy_ev	-6236.53954
PM7_Electronic_Energy_ev	-56593.20355
PM7_Dipole_Debye	5.3529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-1.613
PM7_COSMO_Area_square_ang	521.83
PM7_COSMO_Volue_cubic_ang	610.52
PM7_Electron_Affinity_ev	1.613
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-5.425
PM7_Electronigativity_ev	5.425
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	3.8602603620146905
OPENEYE_Name	(3~{S})-6-oxo-7-(6-phenoxy-3-pyridyl)-~{N}-[(3~{R})-1-prop-2-enoyl-3-piperidyl]-2-thia-5,7,11-triazatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,8(12),9-tetraene-3-carboxamide
SMILES	c1ccc(cc1)Oc2ccc(cn2)n3c4ccnc5c4c(nc3=O)C(S5)C(=O)NC6CCCN(C6)C(=O)C=C
Canonical_SMILES	C=CC(=O)N1CCC[C@H](C1)NC(=O)[C@H]1Sc2c3c1nc(=O)n(c3ccn2)c1ccc(nc1)Oc1ccccc1
InChI	1/C28H24N6O4S/c1-2-22(35)33-14-6-7-17(16-33)31-26(36)25-24-23-20(12-13-29-27(23)39-25)34(28(37)32-24)18-10-11-21(30-15-18)38-19-8-4-3-5-9-19/h2-5,8-13,15,17,25H,1,6-7,14,16H2,(H,31,36)/f/h31H
InChI_3D	1S/C28H24N6O4S/c1-2-22(35)33-14-6-7-17(16-33)31-26(36)25-24-23-20(12-13-29-27(23)39-25)34(28(37)32-24)18-10-11-21(30-15-18)38-19-8-4-3-5-9-19/h2-5,8-13,15,17,25H,1,6-7,14,16H2,(H,31,36)/t17-,25+/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,24,25,5,6,4,7,8,9,26,10,27,28,12,15,13,17,23,11,14,16,22,18,19,30,29,34,31,33,32,37,36,35,38,39/E:(4,5)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;;;s4d10;s8d11;s11;d5s6;s14;s7;s11;;;d20;s16;s21;;s24;s24;;s25s27;s10d17;s9d18;d14s19;s12s13s19;s23s26s27;s22s28;d19;d22;d23;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s20;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s34;/rC:-.0275,-6.7624,0;-.0291,-5.7624,0;.8365,-7.266,0;3.4566,-2.7614,0;.842,-5.2609,0;1.7077,-6.7645,0;3.4553,-3.7614,0;.8707,-.4993,0;;1.7214,-2.7542,0;1.7393,1.0052,0;2.5941,-2.2553,0;1.7371,0,0;2.6132,1.498,0;1.7148,-5.7593,0;2.6262,2.5061,0;2.5827,-4.2604,0;.8707,1.5184,0;3.4805,-.0074,0;-2.4433,6.8282,0;-1.4564,6.9897,0;2.6375,3.506,0;-.8231,6.2158,0;1.5167,7.4779,0;2.1478,6.7022,0;.5247,7.3155,0;.805,5.6033,0;1.797,5.7657,0;1.7113,-3.7593,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;.1638,6.3774,0;1.7772,4.0158,0;4.3437,-.5123,0;3.5091,3.9962,0;-1.1766,5.2804,0;2.5815,-5.2604,0;.8761,2.5245,0;-.4608,-7.0119,0;-.4622,-5.5125,0;.8352,-7.766,0;3.8906,-2.5132,0;.8411,-4.7609,0;2.1396,-7.0163,0;3.8876,-4.0126,0;.8712,-.9993,0;-.4326,-.2506,0;1.2902,-2.5012,0;3.1262,2.5,0;-2.7599,7.2151,0;-2.62,6.3605,0;-1.2796,7.4574,0;1.9532,7.7217,0;1.3519,7.95,0;2.578,6.4473,0;2.4742,7.0809,0;.5318,7.8155,0;.0338,7.4103,0;.3699,5.3569,0;.9711,5.1317,0;2.2885,5.6738,0;1.3414,3.7707,0;
Duplicates	CHEMBL5188835_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188835_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188835_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188835_t1.sdf