CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15673 (12585)

Formula C₃₉H₃₂ClF₁₀N₇O₅S₂

MW 968.3

InChIKey BRYXUCLEHAUSDY-IGANJJGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 64

Number_Rings 7

Number_Bonds 102

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.09

logP 10.2883

PSA 174.7

MR 212.333

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.72467

PM7_Total_Energy_ev -13275.33486

PM7_Electronic_Energy_ev -157536.67938

PM7_Dipole_Debye 6.53659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 687.38

PM7_COSMO_Volue_cubic_ang 999.54

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 3.3241322766757424

OPENEYE_Name ~{N}-[(1~{S})-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonyl-but-1-ynyl)-2-pyridyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2~{S},4~{R})-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),8-dien-7-yl]acetamide

SMILES C(#CC(C)(C)S(=O)(=O)C)c1ccc(c(n1)C(Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)C5CC5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C)CC(F)(F)F)Cl

Canonical_SMILES O=C(Cn1nc(c2c1C(F)(F)[C@H]1[C@@H]2C1)C(F)(F)F)N[C@H](c1nc(C#CC(S(=O)(=O)C)(C)C)ccc1c1ccc(c2c1n(nc2NS(=O)(=O)C)CC(F)(F)F)Cl)Cc1cc(F)cc(c1)F

InChI 1/C39H32ClF10N7O5S2/c1-36(2,63(3,59)60)10-9-21-5-6-22(23-7-8-26(40)30-32(23)57(17-37(43,44)45)54-35(30)55-64(4,61)62)31(51-21)27(13-18-11-19(41)14-20(42)12-18)52-28(58)16-56-34-29(33(53-56)39(48,49)50)24-15-25(24)38(34,46)47/h5-8,11-12,14,24-25,27H,13,15-17H2,1-4H3,(H,52,58)(H,54,55)/f/h52,55H

InChI_3D 1S/C39H32ClF10N7O5S2/c1-36(2,63(3,59)60)10-9-21-5-6-22(23-7-8-26(40)30-32(23)57(17-37(43,44)45)54-35(30)55-64(4,61)62)31(51-21)27(13-18-11-19(41)14-20(42)12-18)52-28(58)16-56-34-29(33(53-56)39(48,49)50)24-15-25(24)38(34,46)47/h5-8,11-12,14,24-25,27H,13,15-17H2,1-4H3,(H,52,58)(H,54,55)/t24-,25+,27-/m0/s1

AuxInfo 1/1/N:29,30,31,32,3,4,5,6,1,2,7,8,33,9,25,34,35,15,17,18,10,13,12,26,27,19,36,24,14,11,21,16,22,20,23,37,39,28,38,64,52,53,59,60,61,54,55,56,57,58,40,46,41,42,45,44,43,47,48,49,50,51,62,63/E:(1,2)(11,12)(19,20)(41,42)(43,44,45)(46,47)(48,49,50)(59,60)(61,62)/F:m/E:m/CRV:63.6,64.6/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFFFFFFFFFFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;s1s3;;s5;s4s12;;d7s8;s11d12;s7d9;d8s9;s6d11;d14;d13;s14;s11;;;s14s25;s25s26;s20s27;;;;;s15;s24;;s21s33;s2s29s30;s22;s35;d10s21;d22;d23;s16s35s42;s20s34s41;s23;s24s36;d24;;;;;s17;s18;s28;s28;s38;s38;s38;s39;s39;s39;s31s37d48d49;s32s45d50d51;s19;s3;s4;s5;s6;s7;s8;s9;s25;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s45;s46;/rC:.8723,5.5188,0;.8767,6.5188,0;1.7377,4.015,0;1.7333,3.015,0;0,1.0058,0;;-3.5187,3.8708,0;-2.0186,4.7428,0;-3.5237,5.6059,0;.8679,4.5189,0;1.736,-.0013,0;.868,1.5137,0;.868,2.5137,0;-5.6925,-.7024,0;-2.5186,3.8708,0;1.736,1.0058,0;-4.0237,4.7339,0;-2.5186,5.6148,0;.868,-.4979,0;-5.0245,.0418,0;-.0018,3.0176,0;-5.1912,-1.5677,0;2.6938,-.3126,0;-2.3798,.639,0;-7.4166,.2896,0;-6.6067,-.297,0;-6.5036,.6977,0;-5.5258,.907,0;-.1189,7.5232,0;1.8811,7.5144,0;.8899,9.5188,0;4.959,-1.6796,0;-2.0173,3.0056,0;-3.2451,.1377,0;3.0029,2.2678,0;-1.516,2.1403,0;.8811,7.5188,0;-5.5966,-2.4818,0;3.3119,3.2189,0;-.0063,4.0227,0;-4.2134,-1.3583,0;3.2858,.5022,0;2.6938,1.3168,0;-4.1104,-.3636,0;3.0028,-1.2637,0;-2.3813,1.639,0;-1.513,.1403,0;-.1145,8.5232,0;1.8855,8.5144,0;3.7729,-2.4498,0;4.1889,-.4935,0;-5.0237,4.7295,0;-2.0212,6.4823,0;-5.8362,1.8576,0;-4.6129,1.3151,0;-4.6824,-2.8872,0;-6.5107,-2.0764,0;-6.002,-3.396,0;2.3609,3.5279,0;4.2629,2.9098,0;3.621,4.1699,0;.8855,8.5188,0;3.9809,-1.4716,0;.8674,-1.4979,0;2.1714,4.2637,0;2.166,2.7643,0;-.4337,1.2545,0;-.4327,-.2506,0;-3.7674,3.437,0;-1.5186,4.7428,0;-3.7763,6.0374,0;-7.7757,-.0583,0;-7.6968,.7037,0;-6.856,-.7304,0;-6.6589,1.173,0;-.1211,7.0232,0;-.1167,8.0232,0;-.6189,7.5254,0;1.8833,8.0144,0;1.8789,7.0144,0;2.3811,7.5122,0;.3899,9.521,0;1.3899,9.5166,0;.8921,10.0188,0;5.063,-1.1905,0;4.8551,-2.1687,0;5.4481,-1.7836,0;-2.45,2.7549,0;-1.5847,3.2562,0;-2.9944,-.2949,0;-3.4957,.5703,0;3.4784,2.1133,0;2.5273,2.4224,0;-1.2654,1.7077,0;2.6682,-1.6352,0;-2.8147,1.8883,0;

Duplicates DB15673

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15673.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15673.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15673.sdf

Formula	C₃₉H₃₂ClF₁₀N₇O₅S₂
MW	968.3
InChIKey	BRYXUCLEHAUSDY-IGANJJGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	64
Number_Rings	7
Number_Bonds	102
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.09
logP	10.2883
PSA	174.7
MR	212.333
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.72467
PM7_Total_Energy_ev	-13275.33486
PM7_Electronic_Energy_ev	-157536.67938
PM7_Dipole_Debye	6.53659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	687.38
PM7_COSMO_Volue_cubic_ang	999.54
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	3.3241322766757424
OPENEYE_Name	~{N}-[(1~{S})-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonyl-but-1-ynyl)-2-pyridyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2~{S},4~{R})-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),8-dien-7-yl]acetamide
SMILES	C(#CC(C)(C)S(=O)(=O)C)c1ccc(c(n1)C(Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)C5CC5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C)CC(F)(F)F)Cl
Canonical_SMILES	O=C(Cn1nc(c2c1C(F)(F)[C@H]1[C@@H]2C1)C(F)(F)F)N[C@H](c1nc(C#CC(S(=O)(=O)C)(C)C)ccc1c1ccc(c2c1n(nc2NS(=O)(=O)C)CC(F)(F)F)Cl)Cc1cc(F)cc(c1)F
InChI	1/C39H32ClF10N7O5S2/c1-36(2,63(3,59)60)10-9-21-5-6-22(23-7-8-26(40)30-32(23)57(17-37(43,44)45)54-35(30)55-64(4,61)62)31(51-21)27(13-18-11-19(41)14-20(42)12-18)52-28(58)16-56-34-29(33(53-56)39(48,49)50)24-15-25(24)38(34,46)47/h5-8,11-12,14,24-25,27H,13,15-17H2,1-4H3,(H,52,58)(H,54,55)/f/h52,55H
InChI_3D	1S/C39H32ClF10N7O5S2/c1-36(2,63(3,59)60)10-9-21-5-6-22(23-7-8-26(40)30-32(23)57(17-37(43,44)45)54-35(30)55-64(4,61)62)31(51-21)27(13-18-11-19(41)14-20(42)12-18)52-28(58)16-56-34-29(33(53-56)39(48,49)50)24-15-25(24)38(34,46)47/h5-8,11-12,14,24-25,27H,13,15-17H2,1-4H3,(H,52,58)(H,54,55)/t24-,25+,27-/m0/s1
AuxInfo	1/1/N:29,30,31,32,3,4,5,6,1,2,7,8,33,9,25,34,35,15,17,18,10,13,12,26,27,19,36,24,14,11,21,16,22,20,23,37,39,28,38,64,52,53,59,60,61,54,55,56,57,58,40,46,41,42,45,44,43,47,48,49,50,51,62,63/E:(1,2)(11,12)(19,20)(41,42)(43,44,45)(46,47)(48,49,50)(59,60)(61,62)/F:m/E:m/CRV:63.6,64.6/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFFFFFFFFFFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;s1s3;;s5;s4s12;;d7s8;s11d12;s7d9;d8s9;s6d11;d14;d13;s14;s11;;;s14s25;s25s26;s20s27;;;;;s15;s24;;s21s33;s2s29s30;s22;s35;d10s21;d22;d23;s16s35s42;s20s34s41;s23;s24s36;d24;;;;;s17;s18;s28;s28;s38;s38;s38;s39;s39;s39;s31s37d48d49;s32s45d50d51;s19;s3;s4;s5;s6;s7;s8;s9;s25;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s45;s46;/rC:.8723,5.5188,0;.8767,6.5188,0;1.7377,4.015,0;1.7333,3.015,0;0,1.0058,0;;-3.5187,3.8708,0;-2.0186,4.7428,0;-3.5237,5.6059,0;.8679,4.5189,0;1.736,-.0013,0;.868,1.5137,0;.868,2.5137,0;-5.6925,-.7024,0;-2.5186,3.8708,0;1.736,1.0058,0;-4.0237,4.7339,0;-2.5186,5.6148,0;.868,-.4979,0;-5.0245,.0418,0;-.0018,3.0176,0;-5.1912,-1.5677,0;2.6938,-.3126,0;-2.3798,.639,0;-7.4166,.2896,0;-6.6067,-.297,0;-6.5036,.6977,0;-5.5258,.907,0;-.1189,7.5232,0;1.8811,7.5144,0;.8899,9.5188,0;4.959,-1.6796,0;-2.0173,3.0056,0;-3.2451,.1377,0;3.0029,2.2678,0;-1.516,2.1403,0;.8811,7.5188,0;-5.5966,-2.4818,0;3.3119,3.2189,0;-.0063,4.0227,0;-4.2134,-1.3583,0;3.2858,.5022,0;2.6938,1.3168,0;-4.1104,-.3636,0;3.0028,-1.2637,0;-2.3813,1.639,0;-1.513,.1403,0;-.1145,8.5232,0;1.8855,8.5144,0;3.7729,-2.4498,0;4.1889,-.4935,0;-5.0237,4.7295,0;-2.0212,6.4823,0;-5.8362,1.8576,0;-4.6129,1.3151,0;-4.6824,-2.8872,0;-6.5107,-2.0764,0;-6.002,-3.396,0;2.3609,3.5279,0;4.2629,2.9098,0;3.621,4.1699,0;.8855,8.5188,0;3.9809,-1.4716,0;.8674,-1.4979,0;2.1714,4.2637,0;2.166,2.7643,0;-.4337,1.2545,0;-.4327,-.2506,0;-3.7674,3.437,0;-1.5186,4.7428,0;-3.7763,6.0374,0;-7.7757,-.0583,0;-7.6968,.7037,0;-6.856,-.7304,0;-6.6589,1.173,0;-.1211,7.0232,0;-.1167,8.0232,0;-.6189,7.5254,0;1.8833,8.0144,0;1.8789,7.0144,0;2.3811,7.5122,0;.3899,9.521,0;1.3899,9.5166,0;.8921,10.0188,0;5.063,-1.1905,0;4.8551,-2.1687,0;5.4481,-1.7836,0;-2.45,2.7549,0;-1.5847,3.2562,0;-2.9944,-.2949,0;-3.4957,.5703,0;3.4784,2.1133,0;2.5273,2.4224,0;-1.2654,1.7077,0;2.6682,-1.6352,0;-2.8147,1.8883,0;
Duplicates	DB15673
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15673.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15673.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15673.sdf