CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196278_p0 (2539043)

Formula C₃₃H₃₅ClF₂N₁₀OS

MW 693.22

InChIKey IRHJVBAWASTUSE-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 89

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.43

logP 7.5649

PSA 158.09

MR 185.116

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.92563

PM7_Total_Energy_ev -8055.9641

PM7_Electronic_Energy_ev -88089.22811

PM7_Dipole_Debye 8.59951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev -1.226

PM7_COSMO_Area_square_ang 588.35

PM7_COSMO_Volue_cubic_ang 801.33

PM7_Electron_Affinity_ev 1.226

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -4.964

PM7_Electronigativity_ev 4.964

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 3.2960535045478867

OPENEYE_Name (3~{S},4~{S})-8-[5-[[2-chloro-6-[[5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-benzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

SMILES c1cc(nc(c1Sc2cnc(cn2)N3CCC4(CC3)COC(C4N)C)Cl)Nc5ncc(c(n5)c6cc7c(c(c6)F)nc(n7C(C)C)C)F

Canonical_SMILES C[C@@H]1OCC2([C@@H]1N)CCN(CC2)c1cnc(cn1)Sc1ccc(nc1Cl)Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C)F

InChI 1/C33H35ClF2N10OS/c1-17(2)46-19(4)41-29-21(35)11-20(12-23(29)46)28-22(36)13-40-32(44-28)43-25-6-5-24(31(34)42-25)48-27-15-38-26(14-39-27)45-9-7-33(8-10-45)16-47-18(3)30(33)37/h5-6,11-15,17-18,30H,7-10,16,37H2,1-4H3,(H,40,42,43,44)/f/h43H

InChI_3D 1S/C33H35ClF2N10OS/c1-17(2)46-19(4)41-29-21(35)11-20(12-23(29)46)28-22(36)13-40-32(44-28)43-25-6-5-24(31(34)42-25)48-27-15-38-26(14-39-27)45-9-7-33(8-10-45)16-47-18(3)30(33)37/h5-6,11-15,17-18,30H,7-10,16,37H2,1-4H3,(H,40,42,43,44)/t18-,30+/m0/s1

AuxInfo 1/1/N:31,32,30,29,1,2,21,22,23,24,4,3,5,6,7,25,33,27,19,8,11,12,10,13,16,15,17,14,9,26,18,20,28,48,45,46,42,34,35,36,37,39,43,38,41,40,44,47/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;;s3d9;d4s9;d5;s1;s8s12;d6;s2;s7;d13;;;;;s21;s22;;;s26;s21s22s25s26;s19;s27;;;s31s32;d7s15;s6d17;s5d20;s9d19;d14s20;d16s18;s10s19s33;s15s23s24;s26;s16s20;s25s27;s11;s12;s13s17;s18;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s42;s42;s43;/rC:-4.0012,1.7312,0;-4.4949,2.6009,0;-2.467,6.0464,0;-2.4847,4.3016,0;-5.4699,6.0719,0;-1.5025,-.8718,0;-2.5024,.866,0;-2.9761,5.1791,0;-.9694,5.1487,0;-1.4615,6.0274,0;-1.484,4.2913,0;-4.4648,6.0617,0;-4.5024,.8659,0;-3.9761,5.1893,0;-1,-.0014,0;-5.5001,2.6052,0;-3.0049,-.0045,0;-5.5076,.8702,0;.1368,6.3453,0;-5.4875,4.3372,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;2.6088,.8144,0;3.57,.5074,0;2.0197,-.0049,0;1.0092,6.834,0;5.3113,.3331,0;.008,7.9426,0;-1.9536,7.5525,0;-.9728,7.7475,0;-1.5024,.8632,0;-2.5075,-.8777,0;-5.9862,5.2097,0;.0184,5.3451,0;-4.4825,4.327,0;-6.0116,1.7399,0;-.7778,6.7667,0;;3.3126,2.4166,0;-5.9938,3.4748,0;3.575,-.5016,0;-.9959,3.4185,0;-3.9549,6.9219,0;-4.0049,-.0016,0;-6.0088,.0049,0;-3.5012,1.729,0;-4.2424,3.0324,0;-2.7113,6.4826,0;-2.7397,3.8715,0;-5.7142,6.5082,0;-1.2513,-1.3041,0;-2.7518,1.2993,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;3.6715,.997,0;1.2536,6.3977,0;.7649,7.2702,0;1.4455,7.0783,0;5.3611,.8306,0;5.2615,-.1644,0;5.8088,.2833,0;-.0896,8.433,0;.1055,7.4522,0;.4983,8.0401,0;-1.8561,7.0621,0;-2.0512,8.0429,0;-2.444,7.4549,0;-1.0704,8.2379,0;3.8096,2.4714,0;3.0167,2.8197,0;-6.4938,3.4785,0;

Duplicates CHEMBL5196278_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196278_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196278_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196278_p0.sdf

Formula	C₃₃H₃₅ClF₂N₁₀OS
MW	693.22
InChIKey	IRHJVBAWASTUSE-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	89
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.43
logP	7.5649
PSA	158.09
MR	185.116
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.92563
PM7_Total_Energy_ev	-8055.9641
PM7_Electronic_Energy_ev	-88089.22811
PM7_Dipole_Debye	8.59951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	-1.226
PM7_COSMO_Area_square_ang	588.35
PM7_COSMO_Volue_cubic_ang	801.33
PM7_Electron_Affinity_ev	1.226
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-4.964
PM7_Electronigativity_ev	4.964
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	3.2960535045478867
OPENEYE_Name	(3~{S},4~{S})-8-[5-[[2-chloro-6-[[5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-benzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILES	c1cc(nc(c1Sc2cnc(cn2)N3CCC4(CC3)COC(C4N)C)Cl)Nc5ncc(c(n5)c6cc7c(c(c6)F)nc(n7C(C)C)C)F
Canonical_SMILES	C[C@@H]1OCC2([C@@H]1N)CCN(CC2)c1cnc(cn1)Sc1ccc(nc1Cl)Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C)F
InChI	1/C33H35ClF2N10OS/c1-17(2)46-19(4)41-29-21(35)11-20(12-23(29)46)28-22(36)13-40-32(44-28)43-25-6-5-24(31(34)42-25)48-27-15-38-26(14-39-27)45-9-7-33(8-10-45)16-47-18(3)30(33)37/h5-6,11-15,17-18,30H,7-10,16,37H2,1-4H3,(H,40,42,43,44)/f/h43H
InChI_3D	1S/C33H35ClF2N10OS/c1-17(2)46-19(4)41-29-21(35)11-20(12-23(29)46)28-22(36)13-40-32(44-28)43-25-6-5-24(31(34)42-25)48-27-15-38-26(14-39-27)45-9-7-33(8-10-45)16-47-18(3)30(33)37/h5-6,11-15,17-18,30H,7-10,16,37H2,1-4H3,(H,40,42,43,44)/t18-,30+/m0/s1
AuxInfo	1/1/N:31,32,30,29,1,2,21,22,23,24,4,3,5,6,7,25,33,27,19,8,11,12,10,13,16,15,17,14,9,26,18,20,28,48,45,46,42,34,35,36,37,39,43,38,41,40,44,47/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;;s3d9;d4s9;d5;s1;s8s12;d6;s2;s7;d13;;;;;s21;s22;;;s26;s21s22s25s26;s19;s27;;;s31s32;d7s15;s6d17;s5d20;s9d19;d14s20;d16s18;s10s19s33;s15s23s24;s26;s16s20;s25s27;s11;s12;s13s17;s18;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s42;s42;s43;/rC:-4.0012,1.7312,0;-4.4949,2.6009,0;-2.467,6.0464,0;-2.4847,4.3016,0;-5.4699,6.0719,0;-1.5025,-.8718,0;-2.5024,.866,0;-2.9761,5.1791,0;-.9694,5.1487,0;-1.4615,6.0274,0;-1.484,4.2913,0;-4.4648,6.0617,0;-4.5024,.8659,0;-3.9761,5.1893,0;-1,-.0014,0;-5.5001,2.6052,0;-3.0049,-.0045,0;-5.5076,.8702,0;.1368,6.3453,0;-5.4875,4.3372,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;2.6088,.8144,0;3.57,.5074,0;2.0197,-.0049,0;1.0092,6.834,0;5.3113,.3331,0;.008,7.9426,0;-1.9536,7.5525,0;-.9728,7.7475,0;-1.5024,.8632,0;-2.5075,-.8777,0;-5.9862,5.2097,0;.0184,5.3451,0;-4.4825,4.327,0;-6.0116,1.7399,0;-.7778,6.7667,0;;3.3126,2.4166,0;-5.9938,3.4748,0;3.575,-.5016,0;-.9959,3.4185,0;-3.9549,6.9219,0;-4.0049,-.0016,0;-6.0088,.0049,0;-3.5012,1.729,0;-4.2424,3.0324,0;-2.7113,6.4826,0;-2.7397,3.8715,0;-5.7142,6.5082,0;-1.2513,-1.3041,0;-2.7518,1.2993,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;3.6715,.997,0;1.2536,6.3977,0;.7649,7.2702,0;1.4455,7.0783,0;5.3611,.8306,0;5.2615,-.1644,0;5.8088,.2833,0;-.0896,8.433,0;.1055,7.4522,0;.4983,8.0401,0;-1.8561,7.0621,0;-2.0512,8.0429,0;-2.444,7.4549,0;-1.0704,8.2379,0;3.8096,2.4714,0;3.0167,2.8197,0;-6.4938,3.4785,0;
Duplicates	CHEMBL5196278_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196278_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196278_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196278_p0.sdf