CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189185_p0 (2531238)

Formula C₃₃H₃₉N₇O₂S

MW 597.78

InChIKey XERYTWVFKVCJHJ-XWQTZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 88

Rotat_Bonds 10

Unbranched_Chain 3

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 6.1

logP 7.5193

PSA 120.87

MR 177.409

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.31223

PM7_Total_Energy_ev -6648.21044

PM7_Electronic_Energy_ev -68139.9973

PM7_Dipole_Debye 3.25559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.018

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 596.64

PM7_COSMO_Volue_cubic_ang 724.2

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.018

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -4.2035

PM7_Electronigativity_ev 4.2035

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 2.3160849718180625

OPENEYE_Name 1-(5-~{tert}-butylisoxazol-3-yl)-3-[4-[4-[3-(1-piperidyl)propyl]-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)CCCN6CCCCC6)NC(=O)Nc7cc(on7)C(C)(C)C

Canonical_SMILES O=C(Nc1noc(c1)C(C)(C)C)Nc1ccc(cc1)c1cn2c(n1)sc1c2c2cn(cc2CC1)CCCN1CCCCC1

InChI 1/C33H39N7O2S/c1-33(2,3)28-18-29(37-42-28)36-31(41)34-24-11-8-22(9-12-24)26-21-40-30-25-20-39(17-7-16-38-14-5-4-6-15-38)19-23(25)10-13-27(30)43-32(40)35-26/h8-9,11-12,18-21H,4-7,10,13-17H2,1-3H3,(H2,34,36,37,41)/f/h34,36H

InChI_3D 1S/C33H39N7O2S/c1-33(2,3)28-18-29(37-42-28)36-31(41)34-24-11-8-22(9-12-24)26-21-40-30-25-20-39(17-7-16-38-14-5-4-6-15-38)19-23(25)10-13-27(30)43-32(40)35-26/h8-9,11-12,18-21H,4-7,10,13-17H2,1-3H3,(H2,34,36,37,41)

AuxInfo 1/1/N:27,28,29,22,23,24,30,1,2,20,3,4,21,25,26,32,31,5,7,6,8,9,11,12,10,13,18,14,15,17,19,16,33,39,34,40,35,38,36,37,41,42,43/E:(1,2,3)(5,6)(8,9)(11,12)(14,15)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d6;d7s10;s3d4;d8s9;d5;s5;;s10;d17;;s11;s18s20;;s22;s22;s23;s24;;;;;s30;s30;s14s27s28s29;s13d16;d15;s6s7s31;s8s16s17;s25s26s32;s12s19;s15s19;d19;s14s35;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s39;s40;/rC:4.9594,7.9403,0;5.1408,9.6658,0;5.9591,7.8352,0;6.1405,9.5607,0;10.7208,10.0527,0;.809,6.5982,0;-.809,6.5982,0;2.8917,8.2164,0;4.5553,8.8551,0;.5,7.5492,0;-.5,7.5492,0;6.5547,8.6449,0;3.5608,8.9596,0;11.0285,11.0041,0;9.7193,10.0539,0;2.0827,9.6177,0;1,8.4153,0;.5,9.2813,0;8.137,9.3494,0;-1,8.4153,0;-.5,9.2813,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;13.0012,10.5906,0;12.3862,12.4938,0;13.6453,11.8497,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;12.6937,11.5422,0;3.0608,9.8256,0;9.4087,11.0061,0;0,6.0104,0;1.9781,8.6232,0;0,2.0104,0;7.5492,8.5404,0;9.1316,9.2449,0;7.7303,10.2629,0;10.2219,11.5959,0;1.1691,10.0244,0;4.665,7.5362,0;4.9368,10.1223,0;6.1612,7.3779,0;6.4332,9.9661,0;11.0148,9.6482,0;1.2845,6.4437,0;-1.2845,6.4437,0;2.9956,7.7274,0;-1.383,8.0939,0;-1.383,8.7367,0;-.9699,9.4523,0;-.4132,9.7737,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;12.5254,10.4369,0;13.477,10.7444,0;13.1549,10.1149,0;12.862,12.6475,0;11.9105,12.34,0;12.2325,12.9695,0;13.799,11.3739,0;13.4915,12.3255,0;14.121,12.0034,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;7.7526,8.0836,0;9.3349,8.7881,0;

Duplicates CHEMBL5189185_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189185_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189185_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189185_p0.sdf

Formula	C₃₃H₃₉N₇O₂S
MW	597.78
InChIKey	XERYTWVFKVCJHJ-XWQTZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	88
Rotat_Bonds	10
Unbranched_Chain	3
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	6.1
logP	7.5193
PSA	120.87
MR	177.409
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.31223
PM7_Total_Energy_ev	-6648.21044
PM7_Electronic_Energy_ev	-68139.9973
PM7_Dipole_Debye	3.25559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.018
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	596.64
PM7_COSMO_Volue_cubic_ang	724.2
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.018
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-4.2035
PM7_Electronigativity_ev	4.2035
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	2.3160849718180625
OPENEYE_Name	1-(5-~{tert}-butylisoxazol-3-yl)-3-[4-[4-[3-(1-piperidyl)propyl]-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)CCCN6CCCCC6)NC(=O)Nc7cc(on7)C(C)(C)C
Canonical_SMILES	O=C(Nc1noc(c1)C(C)(C)C)Nc1ccc(cc1)c1cn2c(n1)sc1c2c2cn(cc2CC1)CCCN1CCCCC1
InChI	1/C33H39N7O2S/c1-33(2,3)28-18-29(37-42-28)36-31(41)34-24-11-8-22(9-12-24)26-21-40-30-25-20-39(17-7-16-38-14-5-4-6-15-38)19-23(25)10-13-27(30)43-32(40)35-26/h8-9,11-12,18-21H,4-7,10,13-17H2,1-3H3,(H2,34,36,37,41)/f/h34,36H
InChI_3D	1S/C33H39N7O2S/c1-33(2,3)28-18-29(37-42-28)36-31(41)34-24-11-8-22(9-12-24)26-21-40-30-25-20-39(17-7-16-38-14-5-4-6-15-38)19-23(25)10-13-27(30)43-32(40)35-26/h8-9,11-12,18-21H,4-7,10,13-17H2,1-3H3,(H2,34,36,37,41)
AuxInfo	1/1/N:27,28,29,22,23,24,30,1,2,20,3,4,21,25,26,32,31,5,7,6,8,9,11,12,10,13,18,14,15,17,19,16,33,39,34,40,35,38,36,37,41,42,43/E:(1,2,3)(5,6)(8,9)(11,12)(14,15)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d6;d7s10;s3d4;d8s9;d5;s5;;s10;d17;;s11;s18s20;;s22;s22;s23;s24;;;;;s30;s30;s14s27s28s29;s13d16;d15;s6s7s31;s8s16s17;s25s26s32;s12s19;s15s19;d19;s14s35;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s39;s40;/rC:4.9594,7.9403,0;5.1408,9.6658,0;5.9591,7.8352,0;6.1405,9.5607,0;10.7208,10.0527,0;.809,6.5982,0;-.809,6.5982,0;2.8917,8.2164,0;4.5553,8.8551,0;.5,7.5492,0;-.5,7.5492,0;6.5547,8.6449,0;3.5608,8.9596,0;11.0285,11.0041,0;9.7193,10.0539,0;2.0827,9.6177,0;1,8.4153,0;.5,9.2813,0;8.137,9.3494,0;-1,8.4153,0;-.5,9.2813,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;13.0012,10.5906,0;12.3862,12.4938,0;13.6453,11.8497,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;12.6937,11.5422,0;3.0608,9.8256,0;9.4087,11.0061,0;0,6.0104,0;1.9781,8.6232,0;0,2.0104,0;7.5492,8.5404,0;9.1316,9.2449,0;7.7303,10.2629,0;10.2219,11.5959,0;1.1691,10.0244,0;4.665,7.5362,0;4.9368,10.1223,0;6.1612,7.3779,0;6.4332,9.9661,0;11.0148,9.6482,0;1.2845,6.4437,0;-1.2845,6.4437,0;2.9956,7.7274,0;-1.383,8.0939,0;-1.383,8.7367,0;-.9699,9.4523,0;-.4132,9.7737,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;12.5254,10.4369,0;13.477,10.7444,0;13.1549,10.1149,0;12.862,12.6475,0;11.9105,12.34,0;12.2325,12.9695,0;13.799,11.3739,0;13.4915,12.3255,0;14.121,12.0034,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;7.7526,8.0836,0;9.3349,8.7881,0;
Duplicates	CHEMBL5189185_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189185_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189185_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189185_p0.sdf