CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17171_p0 (13385)

Formula C₃₃H₄₂F₃N₉O₂S₂

MW 717.87

InChIKey BGGALFIXXQOTPY-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.02

logP 6.05528

PSA 159.04

MR 199.769

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.55001

PM7_Total_Energy_ev -8636.58473

PM7_Electronic_Energy_ev -86317.18077

PM7_Dipole_Debye 4.03385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.359

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 674.72

PM7_COSMO_Volue_cubic_ang 831.31

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.359

PM7_Energy_Gap_ev 7.573

PM7_Global_Hardness_ev 3.7865

PM7_Global_Softness_ev 0.264096130991681

PM7_Chemical_Potential_ev -4.5725

PM7_Electronigativity_ev 4.5725

PM7_Back_Donation_Energy_ev -0.946625

PM7_Electrophilicity_ev 2.7608287666710685

OPENEYE_Name 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-piperidyl]methyl]-1-[(2~{S})-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile

SMILES C(#N)c1cc2c(c(ccc2n1CC(C)N3CCN(CC3)S(=O)(=O)C)CN4CCC(CC4)Nc5c6cc(sc6nc(n5)NC)CC(F)(F)F)C

Canonical_SMILES CNc1nc(N[C@@H]2CCN(CC2)Cc2ccc3c(c2C)cc(n3C[C@@H](N2CCN(CC2)S(=O)(=O)C)C)C#N)c2c(n1)sc(c2)CC(F)(F)F

InChI 1/C33H42F3N9O2S2/c1-21(43-11-13-44(14-12-43)49(4,46)47)19-45-25(18-37)15-27-22(2)23(5-6-29(27)45)20-42-9-7-24(8-10-42)39-30-28-16-26(17-33(34,35)36)48-31(28)41-32(38-3)40-30/h5-6,15-16,21,24H,7-14,17,19-20H2,1-4H3,(H2,38,39,40,41)/f/h38-39H

InChI_3D 1S/C33H42F3N9O2S2/c1-21(43-11-13-44(14-12-43)49(4,46)47)19-45-25(18-37)15-27-22(2)23(5-6-29(27)45)20-42-9-7-24(8-10-42)39-30-28-16-26(17-33(34,35)36)48-31(28)41-32(38-3)40-30/h5-6,15-16,21,24H,7-14,17,19-20H2,1-4H3,(H2,38,39,40,41)/t21-/m0/s1

AuxInfo 1/1/N:26,25,27,28,2,3,16,17,18,19,20,21,22,23,4,5,30,1,31,29,32,10,9,24,6,12,7,8,11,13,14,15,33,45,46,47,34,42,41,35,36,38,39,40,37,43,44,48,49/E:(7,8)(9,10)(11,12)(13,14)(34,35,36)(46,47)/F:m/E:m/CRV:49.6/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1d4;s4;s5;s2;s7d9;s3d7;d5;d8;s8;;;;s16;s17;;;s20;s21;s16s17;s10;;;;s9;s12;;s26s31;s30;t1;s13d15;d14s15;s6s11s31;s18s19s29;s20s21s32;s22s23;s13s24;s15s27;;;s33;s33;s33;s12s14;s28s40d43d44;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s41;s42;/rC:5.0358,.5024,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;-5.554,-2.0637,0;3.2858,.5023,0;1.736,-.0012,0;-5.6932,-3.0611,0;;.868,-.4978,0;1.736,1.0058,0;-6.4596,-1.6231,0;-5.0527,-3.8291,0;-6.6848,-3.237,0;-6.3816,-4.9463,0;-3.4746,-1.0102,0;-2.6049,-2.5115,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;5.4733,3.8285,0;3.8234,4.3646,0;5.7839,4.7844,0;4.134,5.3205,0;-3.4702,-2.0102,0;.8675,-1.4978,0;4.9049,1.6499,0;-6.0741,-6.6509,0;5.7338,7.4373,0;-.8653,-.5013,0;-6.6343,-.6385,0;3.0028,2.268,0;3.9539,1.959,0;-6.809,.3462,0;6.0358,.5025,0;-5.3913,-4.7707,0;-7.0334,-4.1804,0;2.6938,1.3169,0;-1.7306,-1.0025,0;4.4946,3.6233,0;5.1158,5.5351,0;-4.068,-3.655,0;-6.7199,-5.8874,0;4.4737,6.7952,0;6.3759,6.1772,0;-7.7936,.1715,0;-5.8244,.5208,0;-6.9837,1.3308,0;-7.1583,-2.3482,0;5.4248,6.4862,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;-5.1127,-1.8285,0;-3.9667,-1.0987,0;-3.6467,-.5408,0;-2.2833,-2.8944,0;-2.9265,-2.8944,0;-2.9275,-.1244,0;-2.2854,-.1216,0;-1.2425,-1.922,0;-1.5643,-2.4776,0;5.4899,3.3288,0;5.9684,3.7585,0;3.3817,4.5989,0;3.5163,3.97,0;6.2249,4.5489,0;6.0933,5.1773,0;4.1146,5.8201,0;3.6388,5.3891,0;-3.9628,-1.9246,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;4.7504,1.1744,0;5.0594,2.1255,0;5.3805,1.4954,0;-5.6923,-6.328,0;-6.4558,-6.9738,0;-5.7512,-7.0326,0;6.2093,7.2827,0;5.2583,7.5918,0;5.8883,7.9128,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.1266,-.7258,0;-6.142,-.5511,0;2.5273,2.4225,0;3.1573,2.7435,0;3.7994,1.4834,0;-3.7464,-4.0378,0;-7.212,-5.9761,0;

Duplicates DB17171_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17171_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17171_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17171_p0.sdf

Formula	C₃₃H₄₂F₃N₉O₂S₂
MW	717.87
InChIKey	BGGALFIXXQOTPY-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.02
logP	6.05528
PSA	159.04
MR	199.769
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.55001
PM7_Total_Energy_ev	-8636.58473
PM7_Electronic_Energy_ev	-86317.18077
PM7_Dipole_Debye	4.03385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.359
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	674.72
PM7_COSMO_Volue_cubic_ang	831.31
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.359
PM7_Energy_Gap_ev	7.573
PM7_Global_Hardness_ev	3.7865
PM7_Global_Softness_ev	0.264096130991681
PM7_Chemical_Potential_ev	-4.5725
PM7_Electronigativity_ev	4.5725
PM7_Back_Donation_Energy_ev	-0.946625
PM7_Electrophilicity_ev	2.7608287666710685
OPENEYE_Name	4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-piperidyl]methyl]-1-[(2~{S})-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
SMILES	C(#N)c1cc2c(c(ccc2n1CC(C)N3CCN(CC3)S(=O)(=O)C)CN4CCC(CC4)Nc5c6cc(sc6nc(n5)NC)CC(F)(F)F)C
Canonical_SMILES	CNc1nc(N[C@@H]2CCN(CC2)Cc2ccc3c(c2C)cc(n3C[C@@H](N2CCN(CC2)S(=O)(=O)C)C)C#N)c2c(n1)sc(c2)CC(F)(F)F
InChI	1/C33H42F3N9O2S2/c1-21(43-11-13-44(14-12-43)49(4,46)47)19-45-25(18-37)15-27-22(2)23(5-6-29(27)45)20-42-9-7-24(8-10-42)39-30-28-16-26(17-33(34,35)36)48-31(28)41-32(38-3)40-30/h5-6,15-16,21,24H,7-14,17,19-20H2,1-4H3,(H2,38,39,40,41)/f/h38-39H
InChI_3D	1S/C33H42F3N9O2S2/c1-21(43-11-13-44(14-12-43)49(4,46)47)19-45-25(18-37)15-27-22(2)23(5-6-29(27)45)20-42-9-7-24(8-10-42)39-30-28-16-26(17-33(34,35)36)48-31(28)41-32(38-3)40-30/h5-6,15-16,21,24H,7-14,17,19-20H2,1-4H3,(H2,38,39,40,41)/t21-/m0/s1
AuxInfo	1/1/N:26,25,27,28,2,3,16,17,18,19,20,21,22,23,4,5,30,1,31,29,32,10,9,24,6,12,7,8,11,13,14,15,33,45,46,47,34,42,41,35,36,38,39,40,37,43,44,48,49/E:(7,8)(9,10)(11,12)(13,14)(34,35,36)(46,47)/F:m/E:m/CRV:49.6/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1d4;s4;s5;s2;s7d9;s3d7;d5;d8;s8;;;;s16;s17;;;s20;s21;s16s17;s10;;;;s9;s12;;s26s31;s30;t1;s13d15;d14s15;s6s11s31;s18s19s29;s20s21s32;s22s23;s13s24;s15s27;;;s33;s33;s33;s12s14;s28s40d43d44;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s41;s42;/rC:5.0358,.5024,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;-5.554,-2.0637,0;3.2858,.5023,0;1.736,-.0012,0;-5.6932,-3.0611,0;;.868,-.4978,0;1.736,1.0058,0;-6.4596,-1.6231,0;-5.0527,-3.8291,0;-6.6848,-3.237,0;-6.3816,-4.9463,0;-3.4746,-1.0102,0;-2.6049,-2.5115,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;5.4733,3.8285,0;3.8234,4.3646,0;5.7839,4.7844,0;4.134,5.3205,0;-3.4702,-2.0102,0;.8675,-1.4978,0;4.9049,1.6499,0;-6.0741,-6.6509,0;5.7338,7.4373,0;-.8653,-.5013,0;-6.6343,-.6385,0;3.0028,2.268,0;3.9539,1.959,0;-6.809,.3462,0;6.0358,.5025,0;-5.3913,-4.7707,0;-7.0334,-4.1804,0;2.6938,1.3169,0;-1.7306,-1.0025,0;4.4946,3.6233,0;5.1158,5.5351,0;-4.068,-3.655,0;-6.7199,-5.8874,0;4.4737,6.7952,0;6.3759,6.1772,0;-7.7936,.1715,0;-5.8244,.5208,0;-6.9837,1.3308,0;-7.1583,-2.3482,0;5.4248,6.4862,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;-5.1127,-1.8285,0;-3.9667,-1.0987,0;-3.6467,-.5408,0;-2.2833,-2.8944,0;-2.9265,-2.8944,0;-2.9275,-.1244,0;-2.2854,-.1216,0;-1.2425,-1.922,0;-1.5643,-2.4776,0;5.4899,3.3288,0;5.9684,3.7585,0;3.3817,4.5989,0;3.5163,3.97,0;6.2249,4.5489,0;6.0933,5.1773,0;4.1146,5.8201,0;3.6388,5.3891,0;-3.9628,-1.9246,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;4.7504,1.1744,0;5.0594,2.1255,0;5.3805,1.4954,0;-5.6923,-6.328,0;-6.4558,-6.9738,0;-5.7512,-7.0326,0;6.2093,7.2827,0;5.2583,7.5918,0;5.8883,7.9128,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.1266,-.7258,0;-6.142,-.5511,0;2.5273,2.4225,0;3.1573,2.7435,0;3.7994,1.4834,0;-3.7464,-4.0378,0;-7.212,-5.9761,0;
Duplicates	DB17171_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17171_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17171_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17171_p0.sdf