CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185353 (2527132)

Formula C₃₉H₃₀F₆N₁₀O₄S

MW 848.79

InChIKey NQXUJAFQQHECHZ-RHPKGAFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 60

Number_Rings 9

Number_Bonds 98

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 14

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.87

logP 7.367

PSA 179.96

MR 204.919

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.37767

PM7_Total_Energy_ev -11204.53664

PM7_Electronic_Energy_ev -131354.8468

PM7_Dipole_Debye 2.45098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -1.55

PM7_COSMO_Area_square_ang 646.44

PM7_COSMO_Volue_cubic_ang 899.02

PM7_Electron_Affinity_ev 1.55

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 7.042

PM7_Global_Hardness_ev 3.521

PM7_Global_Softness_ev 0.28401022436807727

PM7_Chemical_Potential_ev -5.071

PM7_Electronigativity_ev 5.071

PM7_Back_Donation_Energy_ev -0.88025

PM7_Electrophilicity_ev 3.651667282022153

OPENEYE_Name 2-[(2~{R},4~{S})-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),8-dien-7-yl]-~{N}-[(1~{S})-2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methyl-indazol-7-yl]-4-oxo-7-pyrimidin-2-yl-quinazolin-2-yl]ethyl]acetamide

SMILES c1cc2c(c(c1)n3c(=O)c4ccc(cc4nc3C(Cc5cc(cc(c5)F)F)NC(=O)Cn6c7c(c(n6)C(F)F)C8CC8C7(F)F)c9ncccn9)n(nc2NS(=O)(=O)C)C

Canonical_SMILES O=C(Cn1nc(c2c1C(F)(F)[C@@H]1[C@H]2C1)C(F)F)N[C@H](c1nc2cc(ccc2c(=O)n1c1cccc2c1n(C)nc2NS(=O)(=O)C)c1ncccn1)Cc1cc(F)cc(c1)F

InChI 1/C39H30F6N10O4S/c1-53-32-23(36(51-53)52-60(2,58)59)5-3-6-28(32)55-37(49-26-14-19(7-8-22(26)38(55)57)35-46-9-4-10-47-35)27(13-18-11-20(40)15-21(41)12-18)48-29(56)17-54-33-30(31(50-54)34(42)43)24-16-25(24)39(33,44)45/h3-12,14-15,24-25,27,34H,13,16-17H2,1-2H3,(H,48,56)(H,51,52)/f/h48,52H

InChI_3D 1S/C39H30F6N10O4S/c1-53-32-23(36(51-53)52-60(2,58)59)5-3-6-28(32)55-37(49-26-14-19(7-8-22(26)38(55)57)35-46-9-4-10-47-35)27(13-18-11-20(40)15-21(41)12-18)48-29(56)17-54-33-30(31(50-54)34(42)43)24-16-25(24)39(33,44)45/h3-12,14-15,24-25,27,34H,13,16-17H2,1-2H3,(H,48,56)(H,51,52)/t24-,25+,27+/m1/s1

AuxInfo 1/1/N:34,35,1,6,2,5,3,4,11,12,8,9,36,7,10,30,37,17,14,21,22,15,13,31,32,18,39,20,29,16,24,19,23,38,26,25,28,27,33,54,55,58,59,56,57,40,41,49,44,42,43,48,45,46,47,51,50,52,53,60/E:(9,10)(11,12)(20,21)(40,41)(42,43)(44,45)(46,47)(58,59)/F:m/E:m/CRV:60.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;;d6;s6;s2;s3d7;s4;;d8s9;s7d15;d13;d5s19;s8d10;d9s10;d16;s16;s13;s14;s15;;;;s16s30;s30s31;s23s32;;;s17;s29;s24;s28s36;s11d26;d12s26;d24;d25;s18d28;s19s34s43;s23s37s42;s20s27s28;s25;s29s39;d27;d29;;;s21;s22;s33;s33;s38;s38;s35s48d52d53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s30;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s39;s48;s49;/rC:6.7352,-.8781,0;6.7323,-1.8787,0;;.8679,-.4977,0;5.8642,-.3751,0;-2.6111,2.4927,0;.8679,1.5135,0;4.4867,4.482,0;2.983,3.6163,0;2.985,5.3513,0;-1.7436,3.0004,0;-2.6025,1.4928,0;5.8682,-2.3821,0;0,1.0056,0;1.7371,0,0;9.5349,4.0872,0;3.9882,3.6151,0;1.7358,1.0056,0;4.9961,-1.8785,0;4.9903,-.8728,0;3.9902,5.3501,0;2.4763,4.4843,0;8.5568,3.879,0;10.0351,3.2214,0;5.6588,-3.3672,0;-.8675,1.5031,0;2.6038,-.4989,0;3.4735,1.0079,0;6.7208,1.8839,0;9.5342,6.0763,0;9.6391,5.0818,0;8.7254,5.4882,0;8.0565,4.7449,0;3.2696,-2.3444,0;5.7098,-6.0125,0;4.4885,2.7492,0;7.5867,2.3842,0;11.0297,3.1171,0;4.9888,1.8834,0;-.8675,2.508,0;-1.735,.9954,0;9.3662,2.478,0;4.6572,-3.4724,0;2.6012,1.5123,0;4.2478,-2.5524,0;8.4526,2.8845,0;3.4748,.0023,0;6.3279,-4.1104,0;5.8546,2.3836,0;2.6037,-1.4989,0;6.7211,.8839,0;6.9699,-5.3705,0;5.0678,-4.7524,0;4.4924,6.2148,0;1.4763,4.4855,0;7.3871,5.4878,0;7.2477,4.1568,0;10.9255,2.1226,0;11.1339,4.1117,0;6.0189,-5.0614,0;7.1686,-.6287,0;7.1654,-2.1285,0;-.4326,-.2506,0;.8677,-.9977,0;5.8657,.1249,0;-3.0459,2.7396,0;.8679,2.0135,0;4.9867,4.4815,0;2.7338,3.1828,0;2.7368,5.7853,0;-1.748,3.5003,0;-3.0341,1.2403,0;10.0148,6.2142,0;9.3149,6.5256,0;10.1391,5.0819,0;8.3907,5.8597,0;3.3736,-1.8554,0;3.1657,-2.8335,0;2.7806,-2.2405,0;5.2343,-5.8579,0;6.1854,-6.167,0;5.5553,-6.488,0;4.9214,2.9994,0;4.0556,2.4991,0;7.8368,1.9512,0;7.3366,2.8171,0;11.527,3.065,0;5.2389,1.4504,0;6.817,-4.0064,0;5.8545,2.8836,0;

Duplicates CHEMBL5185353

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185353.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185353.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185353.sdf

Formula	C₃₉H₃₀F₆N₁₀O₄S
MW	848.79
InChIKey	NQXUJAFQQHECHZ-RHPKGAFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	60
Number_Rings	9
Number_Bonds	98
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	14
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.87
logP	7.367
PSA	179.96
MR	204.919
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.37767
PM7_Total_Energy_ev	-11204.53664
PM7_Electronic_Energy_ev	-131354.8468
PM7_Dipole_Debye	2.45098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-1.55
PM7_COSMO_Area_square_ang	646.44
PM7_COSMO_Volue_cubic_ang	899.02
PM7_Electron_Affinity_ev	1.55
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	7.042
PM7_Global_Hardness_ev	3.521
PM7_Global_Softness_ev	0.28401022436807727
PM7_Chemical_Potential_ev	-5.071
PM7_Electronigativity_ev	5.071
PM7_Back_Donation_Energy_ev	-0.88025
PM7_Electrophilicity_ev	3.651667282022153
OPENEYE_Name	2-[(2~{R},4~{S})-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),8-dien-7-yl]-~{N}-[(1~{S})-2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methyl-indazol-7-yl]-4-oxo-7-pyrimidin-2-yl-quinazolin-2-yl]ethyl]acetamide
SMILES	c1cc2c(c(c1)n3c(=O)c4ccc(cc4nc3C(Cc5cc(cc(c5)F)F)NC(=O)Cn6c7c(c(n6)C(F)F)C8CC8C7(F)F)c9ncccn9)n(nc2NS(=O)(=O)C)C
Canonical_SMILES	O=C(Cn1nc(c2c1C(F)(F)[C@@H]1[C@H]2C1)C(F)F)N[C@H](c1nc2cc(ccc2c(=O)n1c1cccc2c1n(C)nc2NS(=O)(=O)C)c1ncccn1)Cc1cc(F)cc(c1)F
InChI	1/C39H30F6N10O4S/c1-53-32-23(36(51-53)52-60(2,58)59)5-3-6-28(32)55-37(49-26-14-19(7-8-22(26)38(55)57)35-46-9-4-10-47-35)27(13-18-11-20(40)15-21(41)12-18)48-29(56)17-54-33-30(31(50-54)34(42)43)24-16-25(24)39(33,44)45/h3-12,14-15,24-25,27,34H,13,16-17H2,1-2H3,(H,48,56)(H,51,52)/f/h48,52H
InChI_3D	1S/C39H30F6N10O4S/c1-53-32-23(36(51-53)52-60(2,58)59)5-3-6-28(32)55-37(49-26-14-19(7-8-22(26)38(55)57)35-46-9-4-10-47-35)27(13-18-11-20(40)15-21(41)12-18)48-29(56)17-54-33-30(31(50-54)34(42)43)24-16-25(24)39(33,44)45/h3-12,14-15,24-25,27,34H,13,16-17H2,1-2H3,(H,48,56)(H,51,52)/t24-,25+,27+/m1/s1
AuxInfo	1/1/N:34,35,1,6,2,5,3,4,11,12,8,9,36,7,10,30,37,17,14,21,22,15,13,31,32,18,39,20,29,16,24,19,23,38,26,25,28,27,33,54,55,58,59,56,57,40,41,49,44,42,43,48,45,46,47,51,50,52,53,60/E:(9,10)(11,12)(20,21)(40,41)(42,43)(44,45)(46,47)(58,59)/F:m/E:m/CRV:60.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;;d6;s6;s2;s3d7;s4;;d8s9;s7d15;d13;d5s19;s8d10;d9s10;d16;s16;s13;s14;s15;;;;s16s30;s30s31;s23s32;;;s17;s29;s24;s28s36;s11d26;d12s26;d24;d25;s18d28;s19s34s43;s23s37s42;s20s27s28;s25;s29s39;d27;d29;;;s21;s22;s33;s33;s38;s38;s35s48d52d53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s30;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s39;s48;s49;/rC:6.7352,-.8781,0;6.7323,-1.8787,0;;.8679,-.4977,0;5.8642,-.3751,0;-2.6111,2.4927,0;.8679,1.5135,0;4.4867,4.482,0;2.983,3.6163,0;2.985,5.3513,0;-1.7436,3.0004,0;-2.6025,1.4928,0;5.8682,-2.3821,0;0,1.0056,0;1.7371,0,0;9.5349,4.0872,0;3.9882,3.6151,0;1.7358,1.0056,0;4.9961,-1.8785,0;4.9903,-.8728,0;3.9902,5.3501,0;2.4763,4.4843,0;8.5568,3.879,0;10.0351,3.2214,0;5.6588,-3.3672,0;-.8675,1.5031,0;2.6038,-.4989,0;3.4735,1.0079,0;6.7208,1.8839,0;9.5342,6.0763,0;9.6391,5.0818,0;8.7254,5.4882,0;8.0565,4.7449,0;3.2696,-2.3444,0;5.7098,-6.0125,0;4.4885,2.7492,0;7.5867,2.3842,0;11.0297,3.1171,0;4.9888,1.8834,0;-.8675,2.508,0;-1.735,.9954,0;9.3662,2.478,0;4.6572,-3.4724,0;2.6012,1.5123,0;4.2478,-2.5524,0;8.4526,2.8845,0;3.4748,.0023,0;6.3279,-4.1104,0;5.8546,2.3836,0;2.6037,-1.4989,0;6.7211,.8839,0;6.9699,-5.3705,0;5.0678,-4.7524,0;4.4924,6.2148,0;1.4763,4.4855,0;7.3871,5.4878,0;7.2477,4.1568,0;10.9255,2.1226,0;11.1339,4.1117,0;6.0189,-5.0614,0;7.1686,-.6287,0;7.1654,-2.1285,0;-.4326,-.2506,0;.8677,-.9977,0;5.8657,.1249,0;-3.0459,2.7396,0;.8679,2.0135,0;4.9867,4.4815,0;2.7338,3.1828,0;2.7368,5.7853,0;-1.748,3.5003,0;-3.0341,1.2403,0;10.0148,6.2142,0;9.3149,6.5256,0;10.1391,5.0819,0;8.3907,5.8597,0;3.3736,-1.8554,0;3.1657,-2.8335,0;2.7806,-2.2405,0;5.2343,-5.8579,0;6.1854,-6.167,0;5.5553,-6.488,0;4.9214,2.9994,0;4.0556,2.4991,0;7.8368,1.9512,0;7.3366,2.8171,0;11.527,3.065,0;5.2389,1.4504,0;6.817,-4.0064,0;5.8545,2.8836,0;
Duplicates	CHEMBL5185353
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185353.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185353.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185353.sdf