CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198100_p0 (2541012)

Formula C₃₁H₃₅N₇O₂S

MW 569.72

InChIKey AGENKVBOSHDKCI-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 82

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.12

logP 6.7391

PSA 120.87

MR 167.795

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.77701

PM7_Total_Energy_ev -6348.13124

PM7_Electronic_Energy_ev -59562.10447

PM7_Dipole_Debye 2.39521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.115

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 592.88

PM7_COSMO_Volue_cubic_ang 672.5

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 8.115

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -4.2935

PM7_Electronigativity_ev 4.2935

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 2.411898763574513

OPENEYE_Name 1-(5-~{tert}-butylisoxazol-3-yl)-3-[4-[4-(2-pyrrolidin-1-ylethyl)-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)CCN6CCCC6)NC(=O)Nc7cc(on7)C(C)(C)C

Canonical_SMILES O=C(Nc1noc(c1)C(C)(C)C)Nc1ccc(cc1)c1cn2c(n1)sc1c2c2cn(cc2CC1)CCN1CCCC1

InChI 1/C31H35N7O2S/c1-31(2,3)26-16-27(35-40-26)34-29(39)32-22-9-6-20(7-10-22)24-19-38-28-23-18-37(15-14-36-12-4-5-13-36)17-21(23)8-11-25(28)41-30(38)33-24/h6-7,9-10,16-19H,4-5,8,11-15H2,1-3H3,(H2,32,34,35,39)/f/h32,34H

InChI_3D 1S/C31H35N7O2S/c1-31(2,3)26-16-27(35-40-26)34-29(39)32-22-9-6-20(7-10-22)24-19-38-28-23-18-37(15-14-36-12-4-5-13-36)17-21(23)8-11-25(28)41-30(38)33-24/h6-7,9-10,16-19H,4-5,8,11-15H2,1-3H3,(H2,32,34,35,39)

AuxInfo 1/1/N:26,27,28,22,23,1,2,20,3,4,21,24,25,30,29,5,7,6,8,9,11,12,10,13,18,14,15,17,19,16,31,37,32,38,33,36,34,35,39,40,41/E:(1,2,3)(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d6;d7s10;s3d4;d8s9;d5;s5;;s10;d17;;s11;s18s20;;s22;s22;s23;;;;;s29;s14s26s27s28;s13d16;d15;s6s7s29;s8s16s17;s24s25s30;s12s19;s15s19;d19;s14s33;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s37;s38;/rC:5.7589,-2.1193,0;5.5796,-.3936,0;4.759,-2.2232,0;4.5798,-.4975,0;;9.3629,1.7775,0;10.946,2.112,0;7.6597,-.2363,0;6.1641,-1.2051,0;9.8618,.9109,0;10.8402,1.1176,0;4.1644,-1.4128,0;7.1587,-1.1017,0;-.3065,.9518,0;1.0015,0,0;8.741,-1.4401,0;9.5517,-.0398,0;10.2199,-.7837,0;2.583,-.7064,0;11.5085,.3737,0;11.1983,-.577,0;9.5863,7.0676,0;8.6061,6.8621,0;10.0816,6.199,0;8.4963,5.8665,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;9.8262,3.4983,0;9.6195,4.4767,0;-1.9711,1.4919,0;7.8269,-1.8457,0;1.3133,.9518,0;10.0329,2.5199,0;8.6376,-.4454,0;9.4127,5.4551,0;3.1698,-1.5161,0;1.5883,-.8097,0;2.9908,.2067,0;.5008,1.5426,0;9.7189,-1.6491,0;6.0528,-2.5238,0;5.7842,.0626,0;4.5565,-2.6803,0;4.2875,-.0918,0;-.2944,-.4041,0;8.8657,1.8304,0;11.3793,2.3615,0;7.4569,.2207,0;11.8168,.7673,0;11.9497,.1384,0;11.6934,-.6472,0;11.2152,-1.0767,0;9.4335,7.5437,0;10.044,7.2689,0;8.1061,6.8642,0;8.5556,7.3595,0;10.4871,6.4915,0;10.4157,5.827,0;8.34,5.3916,0;8.0077,5.9727,0;-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;10.3154,3.6016,0;9.337,3.3949,0;9.1303,4.3733,0;10.1087,4.58,0;2.9658,-1.9727,0;1.3844,-1.2663,0;

Duplicates CHEMBL5198100_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198100_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198100_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198100_p0.sdf

Formula	C₃₁H₃₅N₇O₂S
MW	569.72
InChIKey	AGENKVBOSHDKCI-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	82
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.12
logP	6.7391
PSA	120.87
MR	167.795
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.77701
PM7_Total_Energy_ev	-6348.13124
PM7_Electronic_Energy_ev	-59562.10447
PM7_Dipole_Debye	2.39521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.115
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	592.88
PM7_COSMO_Volue_cubic_ang	672.5
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	8.115
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-4.2935
PM7_Electronigativity_ev	4.2935
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	2.411898763574513
OPENEYE_Name	1-(5-~{tert}-butylisoxazol-3-yl)-3-[4-[4-(2-pyrrolidin-1-ylethyl)-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)CCN6CCCC6)NC(=O)Nc7cc(on7)C(C)(C)C
Canonical_SMILES	O=C(Nc1noc(c1)C(C)(C)C)Nc1ccc(cc1)c1cn2c(n1)sc1c2c2cn(cc2CC1)CCN1CCCC1
InChI	1/C31H35N7O2S/c1-31(2,3)26-16-27(35-40-26)34-29(39)32-22-9-6-20(7-10-22)24-19-38-28-23-18-37(15-14-36-12-4-5-13-36)17-21(23)8-11-25(28)41-30(38)33-24/h6-7,9-10,16-19H,4-5,8,11-15H2,1-3H3,(H2,32,34,35,39)/f/h32,34H
InChI_3D	1S/C31H35N7O2S/c1-31(2,3)26-16-27(35-40-26)34-29(39)32-22-9-6-20(7-10-22)24-19-38-28-23-18-37(15-14-36-12-4-5-13-36)17-21(23)8-11-25(28)41-30(38)33-24/h6-7,9-10,16-19H,4-5,8,11-15H2,1-3H3,(H2,32,34,35,39)
AuxInfo	1/1/N:26,27,28,22,23,1,2,20,3,4,21,24,25,30,29,5,7,6,8,9,11,12,10,13,18,14,15,17,19,16,31,37,32,38,33,36,34,35,39,40,41/E:(1,2,3)(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d6;d7s10;s3d4;d8s9;d5;s5;;s10;d17;;s11;s18s20;;s22;s22;s23;;;;;s29;s14s26s27s28;s13d16;d15;s6s7s29;s8s16s17;s24s25s30;s12s19;s15s19;d19;s14s33;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s37;s38;/rC:5.7589,-2.1193,0;5.5796,-.3936,0;4.759,-2.2232,0;4.5798,-.4975,0;;9.3629,1.7775,0;10.946,2.112,0;7.6597,-.2363,0;6.1641,-1.2051,0;9.8618,.9109,0;10.8402,1.1176,0;4.1644,-1.4128,0;7.1587,-1.1017,0;-.3065,.9518,0;1.0015,0,0;8.741,-1.4401,0;9.5517,-.0398,0;10.2199,-.7837,0;2.583,-.7064,0;11.5085,.3737,0;11.1983,-.577,0;9.5863,7.0676,0;8.6061,6.8621,0;10.0816,6.199,0;8.4963,5.8665,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;9.8262,3.4983,0;9.6195,4.4767,0;-1.9711,1.4919,0;7.8269,-1.8457,0;1.3133,.9518,0;10.0329,2.5199,0;8.6376,-.4454,0;9.4127,5.4551,0;3.1698,-1.5161,0;1.5883,-.8097,0;2.9908,.2067,0;.5008,1.5426,0;9.7189,-1.6491,0;6.0528,-2.5238,0;5.7842,.0626,0;4.5565,-2.6803,0;4.2875,-.0918,0;-.2944,-.4041,0;8.8657,1.8304,0;11.3793,2.3615,0;7.4569,.2207,0;11.8168,.7673,0;11.9497,.1384,0;11.6934,-.6472,0;11.2152,-1.0767,0;9.4335,7.5437,0;10.044,7.2689,0;8.1061,6.8642,0;8.5556,7.3595,0;10.4871,6.4915,0;10.4157,5.827,0;8.34,5.3916,0;8.0077,5.9727,0;-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;10.3154,3.6016,0;9.337,3.3949,0;9.1303,4.3733,0;10.1087,4.58,0;2.9658,-1.9727,0;1.3844,-1.2663,0;
Duplicates	CHEMBL5198100_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198100_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198100_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198100_p0.sdf