CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188083_p0 (2530023)

Formula C₂₈H₂₉ClN₆O₂S

MW 549.09

InChIKey OASJVQQDNNWONU-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.7

logP 7.3343

PSA 117.63

MR 153.473

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.59154

PM7_Total_Energy_ev -5979.84728

PM7_Electronic_Energy_ev -53568.73853

PM7_Dipole_Debye 2.65298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.154

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 548.38

PM7_COSMO_Volue_cubic_ang 626.42

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 8.154

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -4.3315

PM7_Electronigativity_ev 4.3315

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 2.454138947024199

OPENEYE_Name 1-(5-~{tert}-butylisoxazol-3-yl)-3-[4-[4-(3-chloropropyl)-10-thia-4,12,15-triazatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-1(9),2,5,11,13-pentaen-13-yl]phenyl]urea

SMILES c1cc(ccc1c2cn3c(n2)sc4c3-c5cn(cc5CC4)CCCCl)NC(=O)Nc6cc(on6)C(C)(C)C

Canonical_SMILES ClCCCn1cc2c(c1)c1c(CC2)sc2n1cc(n2)c1ccc(cc1)NC(=O)Nc1noc(c1)C(C)(C)C

InChI 1/C28H29ClN6O2S/c1-28(2,3)23-13-24(33-37-23)32-26(36)30-19-8-5-17(6-9-19)21-16-35-25-20-15-34(12-4-11-29)14-18(20)7-10-22(25)38-27(35)31-21/h5-6,8-9,13-16H,4,7,10-12H2,1-3H3,(H2,30,32,33,36)/f/h30,32H

InChI_3D 1S/C28H29ClN6O2S/c1-28(2,3)23-13-24(33-37-23)32-26(36)30-19-8-5-17(6-9-19)21-16-35-25-20-15-34(12-4-11-29)14-18(20)7-10-22(25)38-27(35)31-21/h5-6,8-9,13-16H,4,7,10-12H2,1-3H3,(H2,30,32,33,36)

AuxInfo 1/1/N:22,23,24,25,1,2,20,3,4,21,27,26,5,7,6,8,9,11,12,10,13,18,14,15,17,19,16,28,38,33,29,34,30,31,32,35,36,37/E:(1,2,3)(5,6)(8,9)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d6;d7s10;s3d4;d8s9;d5;s5;;s10;d17;;s11;s18s20;;;;;s25;s25;s14s22s23s24;s13d16;d15;s6s7s26;s8s16s17;s12s19;s15s19;d19;s14s30;s16s18;s27;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;/rC:5.7589,-2.1193,0;5.5796,-.3936,0;4.759,-2.2232,0;4.5798,-.4975,0;;9.9077,-3.4665,0;11.5257,-3.4684,0;7.8269,-1.8457,0;6.1641,-1.2051,0;10.2178,-2.5158,0;11.2178,-2.517,0;4.1644,-1.4128,0;7.1587,-1.1017,0;-.3065,.9518,0;1.0015,0,0;8.6376,-.4454,0;9.7189,-1.6491,0;10.2199,-.7837,0;2.583,-.7064,0;11.7189,-1.6516,0;11.2199,-.7849,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;10.7136,-6.0552,0;10.7148,-5.0552,0;10.7123,-7.0552,0;-1.9711,1.4919,0;7.6597,-.2363,0;1.3133,.9518,0;10.716,-4.0552,0;8.741,-1.4401,0;3.1698,-1.5161,0;1.5883,-.8097,0;2.9908,.2067,0;.5008,1.5426,0;9.5517,-.0398,0;10.7111,-8.0552,0;6.0528,-2.5238,0;5.7842,.0626,0;4.5565,-2.6803,0;4.2875,-.0918,0;-.2944,-.4041,0;9.4319,-3.6204,0;12.001,-3.6235,0;7.7224,-2.3346,0;12.1015,-1.9734,0;12.1023,-1.3306,0;11.69,-.6145,0;11.1337,-.2924,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;10.2136,-6.0546,0;11.2136,-6.0558,0;11.2148,-5.0558,0;10.2148,-5.0546,0;11.2123,-7.0558,0;10.2123,-7.0546,0;2.9658,-1.9727,0;1.3844,-1.2663,0;

Duplicates CHEMBL5188083_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188083_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188083_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188083_p0.sdf

Formula	C₂₈H₂₉ClN₆O₂S
MW	549.09
InChIKey	OASJVQQDNNWONU-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.7
logP	7.3343
PSA	117.63
MR	153.473
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.59154
PM7_Total_Energy_ev	-5979.84728
PM7_Electronic_Energy_ev	-53568.73853
PM7_Dipole_Debye	2.65298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.154
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	548.38
PM7_COSMO_Volue_cubic_ang	626.42
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	8.154
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-4.3315
PM7_Electronigativity_ev	4.3315
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	2.454138947024199
OPENEYE_Name	1-(5-~{tert}-butylisoxazol-3-yl)-3-[4-[4-(3-chloropropyl)-10-thia-4,12,15-triazatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-1(9),2,5,11,13-pentaen-13-yl]phenyl]urea
SMILES	c1cc(ccc1c2cn3c(n2)sc4c3-c5cn(cc5CC4)CCCCl)NC(=O)Nc6cc(on6)C(C)(C)C
Canonical_SMILES	ClCCCn1cc2c(c1)c1c(CC2)sc2n1cc(n2)c1ccc(cc1)NC(=O)Nc1noc(c1)C(C)(C)C
InChI	1/C28H29ClN6O2S/c1-28(2,3)23-13-24(33-37-23)32-26(36)30-19-8-5-17(6-9-19)21-16-35-25-20-15-34(12-4-11-29)14-18(20)7-10-22(25)38-27(35)31-21/h5-6,8-9,13-16H,4,7,10-12H2,1-3H3,(H2,30,32,33,36)/f/h30,32H
InChI_3D	1S/C28H29ClN6O2S/c1-28(2,3)23-13-24(33-37-23)32-26(36)30-19-8-5-17(6-9-19)21-16-35-25-20-15-34(12-4-11-29)14-18(20)7-10-22(25)38-27(35)31-21/h5-6,8-9,13-16H,4,7,10-12H2,1-3H3,(H2,30,32,33,36)
AuxInfo	1/1/N:22,23,24,25,1,2,20,3,4,21,27,26,5,7,6,8,9,11,12,10,13,18,14,15,17,19,16,28,38,33,29,34,30,31,32,35,36,37/E:(1,2,3)(5,6)(8,9)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d6;d7s10;s3d4;d8s9;d5;s5;;s10;d17;;s11;s18s20;;;;;s25;s25;s14s22s23s24;s13d16;d15;s6s7s26;s8s16s17;s12s19;s15s19;d19;s14s30;s16s18;s27;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;/rC:5.7589,-2.1193,0;5.5796,-.3936,0;4.759,-2.2232,0;4.5798,-.4975,0;;9.9077,-3.4665,0;11.5257,-3.4684,0;7.8269,-1.8457,0;6.1641,-1.2051,0;10.2178,-2.5158,0;11.2178,-2.517,0;4.1644,-1.4128,0;7.1587,-1.1017,0;-.3065,.9518,0;1.0015,0,0;8.6376,-.4454,0;9.7189,-1.6491,0;10.2199,-.7837,0;2.583,-.7064,0;11.7189,-1.6516,0;11.2199,-.7849,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;10.7136,-6.0552,0;10.7148,-5.0552,0;10.7123,-7.0552,0;-1.9711,1.4919,0;7.6597,-.2363,0;1.3133,.9518,0;10.716,-4.0552,0;8.741,-1.4401,0;3.1698,-1.5161,0;1.5883,-.8097,0;2.9908,.2067,0;.5008,1.5426,0;9.5517,-.0398,0;10.7111,-8.0552,0;6.0528,-2.5238,0;5.7842,.0626,0;4.5565,-2.6803,0;4.2875,-.0918,0;-.2944,-.4041,0;9.4319,-3.6204,0;12.001,-3.6235,0;7.7224,-2.3346,0;12.1015,-1.9734,0;12.1023,-1.3306,0;11.69,-.6145,0;11.1337,-.2924,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;10.2136,-6.0546,0;11.2136,-6.0558,0;11.2148,-5.0558,0;10.2148,-5.0546,0;11.2123,-7.0558,0;10.2123,-7.0546,0;2.9658,-1.9727,0;1.3844,-1.2663,0;
Duplicates	CHEMBL5188083_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188083_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188083_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188083_p0.sdf