CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194505_p7 (2537121)

Formula C₃₇H₃₆ClF₂N₁₀S

MW 726.27

InChIKey MAUDHCQAMRNUAG-PZVHLWJANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 51

Number_Rings 8

Number_Bonds 94

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.72

logP 7.6579

PSA 150.48

MR 200.321

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 256.74564

PM7_Total_Energy_ev -8258.65011

PM7_Electronic_Energy_ev -86047.34342

PM7_Dipole_Debye 51.39774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev -4.015

PM7_COSMO_Area_square_ang 665.48

PM7_COSMO_Volue_cubic_ang 817.16

PM7_Electron_Affinity_ev 4.015

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 5.78

PM7_Global_Hardness_ev 2.89

PM7_Global_Softness_ev 0.3460207612456747

PM7_Chemical_Potential_ev -6.905

PM7_Electronigativity_ev 6.905

PM7_Back_Donation_Energy_ev -0.7225

PM7_Electrophilicity_ev 8.24896626297578

OPENEYE_Name [(1~{S})-1'-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-benzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridyl]sulfanyl]pyrazin-2-yl]spiro[indane-2,4'-piperidine]-1-yl]ammonium

SMILES c1ccc2c(c1)CC3(C2[NH3+])CCN(CC3)c4cnc(cn4)Sc5ccnc(c5Cl)Nc6ncc(c(n6)c7cc8c(c(c7)F)nc(n8C(C)C)C)F

Canonical_SMILES Clc1c(ccnc1Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C)F)Sc1cnc(cn1)N1CCC2(CC1)Cc1c([C@H]2[NH3+])cccc1

InChI 1/C37H35ClF2N10S/c1-20(2)50-21(3)46-33-25(39)14-23(15-27(33)50)32-26(40)17-45-36(47-32)48-35-31(38)28(8-11-42-35)51-30-19-43-29(18-44-30)49-12-9-37(10-13-49)16-22-6-4-5-7-24(22)34(37)41/h4-8,11,14-15,17-20,34H,9-10,12-13,16,41H2,1-3H3,(H,42,45,47,48)/p+1/fC37H36ClF2N10S/h41,48H/q+1

InChI_3D 1S/C37H35ClF2N10S/c1-20(2)50-21(3)46-33-25(39)14-23(15-27(33)50)32-26(40)17-45-36(47-32)48-35-31(38)28(8-11-42-35)51-30-19-43-29(18-44-30)49-12-9-37(10-13-49)16-22-6-4-5-7-24(22)34(37)41/h4-8,11,14-15,17-20,34H,9-10,12-13,16,41H2,1-3H3,(H,42,45,47,48)/p+1/t34-/m1/s1

AuxInfo 1/1/N:35,36,34,1,2,3,4,5,28,29,8,30,31,7,6,27,9,10,11,37,25,13,12,14,17,18,16,19,22,24,20,21,15,32,23,26,33,51,48,49,46,39,38,40,41,42,43,47,45,44,50/E:(1,2)(9,10)(12,13)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;;;d6s7;d3;d4s13;;s6d15;d7s15;d9;s5;d19;s12s18;d10;s20;s11;;;s13;;;s28;s29;s14;s27s28s29s32;s25;;;s35s36;d11s22;s8d23;s10d24;s9d26;s15d25;d21s26;s16s25s37;s22s30s31;s32;s23s26;s17;s18;s19s24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s46;s46;s47;s46;/rC:-5.3039,.5392,0;-5.309,-.471,0;-4.4312,1.0428,0;-4.4414,-.9778,0;5.5125,.8273,0;7.5412,4.2746,0;7.5566,6.0195,0;6.0228,1.6933,0;4.5536,6.0409,0;1.5078,.8628,0;2.4971,-.881,0;7.0486,5.1514,0;-3.5581,.5304,0;-3.5649,-.4846,0;9.0555,5.1437,0;8.5468,4.2745,0;8.5573,6.0107,0;5.5587,6.032,0;4.5125,.8391,0;4.0177,1.7081,0;6.0486,5.1602,0;1,-.0046,0;4.528,2.5741,0;3.0049,-.0136,0;10.1388,3.9263,0;4.5383,4.3061,0;-2.5907,.8375,0;-1.5077,-.864,0;-1.5077,.8778,0;-.5077,-.8672,0;-.5001,.8726,0;-2.6016,-.8047,0;-2.0078,.0085,0;11.0018,3.4212,0;8.7891,1.5685,0;8.0258,2.7591,0;9.0027,2.5454,0;1.4972,-.8723,0;5.5332,2.5711,0;2.5127,.8626,0;4.0385,5.178,0;10.0394,4.9286,0;5.5434,4.2973,0;9.2164,3.5223,0;;-3.3217,-2.3997,0;4.0332,3.4431,0;9.0619,6.8741,0;6.0675,6.8929,0;4.0049,-.0225,0;3.0177,1.7155,0;-5.7363,.7903,0;-5.7433,-.7188,0;-4.4294,1.5428,0;-4.4454,-1.4778,0;5.758,.3917,0;7.2886,3.8431,0;7.3098,6.4543,0;6.5228,1.6874,0;4.3087,6.4768,0;1.2591,1.2966,0;2.7439,-1.3159,0;-2.7896,1.2962,0;-2.1546,1.082,0;-1.4224,-1.3567,0;-1.9781,-1.0335,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-.5847,1.3654,0;-.0296,1.0418,0;-2.1695,-1.0563,0;10.7492,2.9896,0;11.2544,3.8527,0;11.4333,3.1686,0;8.3006,1.6753,0;9.2775,1.4617,0;8.6822,1.08,0;8.1326,3.2475,0;7.919,2.2706,0;7.5374,2.8659,0;9.4912,2.4386,0;-2.866,-2.6054,0;-3.7774,-2.1939,0;3.5332,3.4461,0;-3.5275,-2.8554,0;

Duplicates CHEMBL5194505_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194505_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194505_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194505_p7.sdf

Formula	C₃₇H₃₆ClF₂N₁₀S
MW	726.27
InChIKey	MAUDHCQAMRNUAG-PZVHLWJANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	51
Number_Rings	8
Number_Bonds	94
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.72
logP	7.6579
PSA	150.48
MR	200.321
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	256.74564
PM7_Total_Energy_ev	-8258.65011
PM7_Electronic_Energy_ev	-86047.34342
PM7_Dipole_Debye	51.39774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	-4.015
PM7_COSMO_Area_square_ang	665.48
PM7_COSMO_Volue_cubic_ang	817.16
PM7_Electron_Affinity_ev	4.015
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	5.78
PM7_Global_Hardness_ev	2.89
PM7_Global_Softness_ev	0.3460207612456747
PM7_Chemical_Potential_ev	-6.905
PM7_Electronigativity_ev	6.905
PM7_Back_Donation_Energy_ev	-0.7225
PM7_Electrophilicity_ev	8.24896626297578
OPENEYE_Name	[(1~{S})-1'-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-benzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridyl]sulfanyl]pyrazin-2-yl]spiro[indane-2,4'-piperidine]-1-yl]ammonium
SMILES	c1ccc2c(c1)CC3(C2[NH3+])CCN(CC3)c4cnc(cn4)Sc5ccnc(c5Cl)Nc6ncc(c(n6)c7cc8c(c(c7)F)nc(n8C(C)C)C)F
Canonical_SMILES	Clc1c(ccnc1Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C)F)Sc1cnc(cn1)N1CCC2(CC1)Cc1c([C@H]2[NH3+])cccc1
InChI	1/C37H35ClF2N10S/c1-20(2)50-21(3)46-33-25(39)14-23(15-27(33)50)32-26(40)17-45-36(47-32)48-35-31(38)28(8-11-42-35)51-30-19-43-29(18-44-30)49-12-9-37(10-13-49)16-22-6-4-5-7-24(22)34(37)41/h4-8,11,14-15,17-20,34H,9-10,12-13,16,41H2,1-3H3,(H,42,45,47,48)/p+1/fC37H36ClF2N10S/h41,48H/q+1
InChI_3D	1S/C37H35ClF2N10S/c1-20(2)50-21(3)46-33-25(39)14-23(15-27(33)50)32-26(40)17-45-36(47-32)48-35-31(38)28(8-11-42-35)51-30-19-43-29(18-44-30)49-12-9-37(10-13-49)16-22-6-4-5-7-24(22)34(37)41/h4-8,11,14-15,17-20,34H,9-10,12-13,16,41H2,1-3H3,(H,42,45,47,48)/p+1/t34-/m1/s1
AuxInfo	1/1/N:35,36,34,1,2,3,4,5,28,29,8,30,31,7,6,27,9,10,11,37,25,13,12,14,17,18,16,19,22,24,20,21,15,32,23,26,33,51,48,49,46,39,38,40,41,42,43,47,45,44,50/E:(1,2)(9,10)(12,13)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;;;d6s7;d3;d4s13;;s6d15;d7s15;d9;s5;d19;s12s18;d10;s20;s11;;;s13;;;s28;s29;s14;s27s28s29s32;s25;;;s35s36;d11s22;s8d23;s10d24;s9d26;s15d25;d21s26;s16s25s37;s22s30s31;s32;s23s26;s17;s18;s19s24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s46;s46;s47;s46;/rC:-5.3039,.5392,0;-5.309,-.471,0;-4.4312,1.0428,0;-4.4414,-.9778,0;5.5125,.8273,0;7.5412,4.2746,0;7.5566,6.0195,0;6.0228,1.6933,0;4.5536,6.0409,0;1.5078,.8628,0;2.4971,-.881,0;7.0486,5.1514,0;-3.5581,.5304,0;-3.5649,-.4846,0;9.0555,5.1437,0;8.5468,4.2745,0;8.5573,6.0107,0;5.5587,6.032,0;4.5125,.8391,0;4.0177,1.7081,0;6.0486,5.1602,0;1,-.0046,0;4.528,2.5741,0;3.0049,-.0136,0;10.1388,3.9263,0;4.5383,4.3061,0;-2.5907,.8375,0;-1.5077,-.864,0;-1.5077,.8778,0;-.5077,-.8672,0;-.5001,.8726,0;-2.6016,-.8047,0;-2.0078,.0085,0;11.0018,3.4212,0;8.7891,1.5685,0;8.0258,2.7591,0;9.0027,2.5454,0;1.4972,-.8723,0;5.5332,2.5711,0;2.5127,.8626,0;4.0385,5.178,0;10.0394,4.9286,0;5.5434,4.2973,0;9.2164,3.5223,0;;-3.3217,-2.3997,0;4.0332,3.4431,0;9.0619,6.8741,0;6.0675,6.8929,0;4.0049,-.0225,0;3.0177,1.7155,0;-5.7363,.7903,0;-5.7433,-.7188,0;-4.4294,1.5428,0;-4.4454,-1.4778,0;5.758,.3917,0;7.2886,3.8431,0;7.3098,6.4543,0;6.5228,1.6874,0;4.3087,6.4768,0;1.2591,1.2966,0;2.7439,-1.3159,0;-2.7896,1.2962,0;-2.1546,1.082,0;-1.4224,-1.3567,0;-1.9781,-1.0335,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-.5847,1.3654,0;-.0296,1.0418,0;-2.1695,-1.0563,0;10.7492,2.9896,0;11.2544,3.8527,0;11.4333,3.1686,0;8.3006,1.6753,0;9.2775,1.4617,0;8.6822,1.08,0;8.1326,3.2475,0;7.919,2.2706,0;7.5374,2.8659,0;9.4912,2.4386,0;-2.866,-2.6054,0;-3.7774,-2.1939,0;3.5332,3.4461,0;-3.5275,-2.8554,0;
Duplicates	CHEMBL5194505_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194505_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194505_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194505_p7.sdf