CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194891_p0 (2537542)

Formula C₃₅H₄₂ClF₃N₆O₂S

MW 703.27

InChIKey IIYCPUHTJALKNS-HCXDKFGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.15

logP 7.5225

PSA 108.52

MR 190.67

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.75471

PM7_Total_Energy_ev -8412.6958

PM7_Electronic_Energy_ev -94487.3041

PM7_Dipole_Debye 6.63443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.23

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 602.82

PM7_COSMO_Volue_cubic_ang 850.69

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 8.23

PM7_Energy_Gap_ev 6.916

PM7_Global_Hardness_ev 3.458

PM7_Global_Softness_ev 0.2891844997108155

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -0.8645

PM7_Electrophilicity_ev 3.2926524002313475

OPENEYE_Name (6~{S})-~{N}-[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]-6-cyclopropyl-2-[[3-[[3-(diethylamino)propyl-methyl-amino]methyl]benzoyl]amino]-5,7-dihydro-4~{H}-thieno[2,3-c]pyridine-3-carboxamide

SMILES c1cc(cc(c1)CN(C)CCCN(CC)CC)C(=O)Nc2c(c3c(s2)CN(CC3)C4CC4)C(=O)NN=Cc5ccc(c(c5)C(F)(F)F)Cl

Canonical_SMILES CCN(CCCN(Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl)CCN(C2)C1CC1)C)CC

InChI 1/C35H42ClF3N6O2S/c1-4-44(5-2)16-7-15-43(3)21-24-8-6-9-25(18-24)32(46)41-34-31(27-14-17-45(26-11-12-26)22-30(27)48-34)33(47)42-40-20-23-10-13-29(36)28(19-23)35(37,38)39/h6,8-10,13,18-20,26H,4-5,7,11-12,14-17,21-22H2,1-3H3,(H,41,46)(H,42,47)/f/h41-42H

InChI_3D 1S/C35H42ClF3N6O2S/c1-4-44(5-2)16-7-15-43(3)21-24-8-6-9-25(18-24)32(46)41-34-31(27-14-17-45(26-11-12-26)22-30(27)48-34)33(47)42-40-20-23-10-13-29(36)28(19-23)35(37,38)39/h6,8-10,13,18-20,26H,4-5,7,11-12,14-17,21-22H2,1-3H3,(H,41,46)(H,42,47)/b40-20+

AuxInfo 1/1/N:26,27,28,31,32,1,30,4,2,3,22,23,5,20,33,34,24,7,6,17,29,21,8,12,9,25,11,13,14,15,10,18,19,16,35,48,44,45,46,36,38,39,40,41,37,42,43,47/E:(1,2)(4,5)(11,12)(37,38,39)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;;s10;d4s7;s6;s5d13;d11;d10;s8;s9;s10;s11;s15;;s22;s20;s22s23;;;;s12;;s26;s27;s30;s30;s13;w17;s21s24s25;s16s18;s19s36;s28s29s33;s31s32s34;d18;d19;s35;s35;s35;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s38;s39;/rC:7.2871,.4989,0;6.2871,.5032,0;6.5558,-3.7868,0;7.7909,1.3687,0;6.8663,-4.7428,0;4.9056,-4.3228,0;6.2896,2.2383,0;5.577,-3.5816,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;7.2947,2.2428,0;5.2162,-5.2788,0;6.1981,-5.4937,0;1.736,1.0058,0;3.2858,.5023,0;5.268,-2.6306,0;4.7857,1.3684,0;3.0028,-1.2636,0;.868,-.4978,0;.868,1.5138,0;-1.1789,2.819,0;-2.1633,2.6428,0;;-1.5181,1.8763,0;4.3019,7.4432,0;7.3043,9.171,0;9.2971,3.9721,0;7.7959,3.1082,0;7.2995,5.7069,0;5.3019,7.4418,0;6.8031,8.3057,0;7.7983,4.8402,0;6.8007,6.5736,0;4.5449,-6.02,0;4.2899,-2.4226,0;0,1.0058,0;4.2858,.5024,0;3.9809,-1.4715,0;8.2971,3.9735,0;6.3019,7.4404,0;4.2857,2.2344,0;2.3336,-2.0067,0;5.286,-6.6913,0;3.8037,-5.3486,0;3.8735,-6.7611,0;2.6938,1.3169,0;6.5071,-6.4447,0;7.5359,.0652,0;6.0365,.0705,0;6.8898,-3.4147,0;8.2909,1.3665,0;7.3557,-4.8453,0;4.4167,-4.2181,0;6.0389,2.6709,0;5.6026,-2.259,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-1.1804,3.319,0;-.6862,2.7338,0;-2.5958,2.392,0;-2.3353,3.1123,0;-.1701,-.4702,0;-.4925,.0863,0;-1.8387,1.4926,0;4.3012,6.9432,0;4.3026,7.9432,0;3.8019,7.4439,0;6.8717,9.4216,0;7.737,8.9204,0;7.5549,9.6037,0;9.2978,4.4721,0;9.2964,3.4721,0;9.7971,3.9714,0;8.2286,2.8576,0;7.3632,3.3588,0;7.7329,5.9563,0;6.8662,5.4575,0;5.3026,7.9418,0;5.3012,6.9418,0;7.2358,8.0551,0;6.3705,8.5563,0;8.2317,5.0896,0;7.365,4.5908,0;6.3674,6.3243,0;7.2341,6.823,0;4.5358,.0694,0;4.3155,-1.1,0;

Duplicates CHEMBL5194891_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194891_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194891_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194891_p0.sdf

Formula	C₃₅H₄₂ClF₃N₆O₂S
MW	703.27
InChIKey	IIYCPUHTJALKNS-HCXDKFGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.15
logP	7.5225
PSA	108.52
MR	190.67
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.75471
PM7_Total_Energy_ev	-8412.6958
PM7_Electronic_Energy_ev	-94487.3041
PM7_Dipole_Debye	6.63443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.23
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	602.82
PM7_COSMO_Volue_cubic_ang	850.69
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	8.23
PM7_Energy_Gap_ev	6.916
PM7_Global_Hardness_ev	3.458
PM7_Global_Softness_ev	0.2891844997108155
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-0.8645
PM7_Electrophilicity_ev	3.2926524002313475
OPENEYE_Name	(6~{S})-~{N}-[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]-6-cyclopropyl-2-[[3-[[3-(diethylamino)propyl-methyl-amino]methyl]benzoyl]amino]-5,7-dihydro-4~{H}-thieno[2,3-c]pyridine-3-carboxamide
SMILES	c1cc(cc(c1)CN(C)CCCN(CC)CC)C(=O)Nc2c(c3c(s2)CN(CC3)C4CC4)C(=O)NN=Cc5ccc(c(c5)C(F)(F)F)Cl
Canonical_SMILES	CCN(CCCN(Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl)CCN(C2)C1CC1)C)CC
InChI	1/C35H42ClF3N6O2S/c1-4-44(5-2)16-7-15-43(3)21-24-8-6-9-25(18-24)32(46)41-34-31(27-14-17-45(26-11-12-26)22-30(27)48-34)33(47)42-40-20-23-10-13-29(36)28(19-23)35(37,38)39/h6,8-10,13,18-20,26H,4-5,7,11-12,14-17,21-22H2,1-3H3,(H,41,46)(H,42,47)/f/h41-42H
InChI_3D	1S/C35H42ClF3N6O2S/c1-4-44(5-2)16-7-15-43(3)21-24-8-6-9-25(18-24)32(46)41-34-31(27-14-17-45(26-11-12-26)22-30(27)48-34)33(47)42-40-20-23-10-13-29(36)28(19-23)35(37,38)39/h6,8-10,13,18-20,26H,4-5,7,11-12,14-17,21-22H2,1-3H3,(H,41,46)(H,42,47)/b40-20+
AuxInfo	1/1/N:26,27,28,31,32,1,30,4,2,3,22,23,5,20,33,34,24,7,6,17,29,21,8,12,9,25,11,13,14,15,10,18,19,16,35,48,44,45,46,36,38,39,40,41,37,42,43,47/E:(1,2)(4,5)(11,12)(37,38,39)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;;s10;d4s7;s6;s5d13;d11;d10;s8;s9;s10;s11;s15;;s22;s20;s22s23;;;;s12;;s26;s27;s30;s30;s13;w17;s21s24s25;s16s18;s19s36;s28s29s33;s31s32s34;d18;d19;s35;s35;s35;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s38;s39;/rC:7.2871,.4989,0;6.2871,.5032,0;6.5558,-3.7868,0;7.7909,1.3687,0;6.8663,-4.7428,0;4.9056,-4.3228,0;6.2896,2.2383,0;5.577,-3.5816,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;7.2947,2.2428,0;5.2162,-5.2788,0;6.1981,-5.4937,0;1.736,1.0058,0;3.2858,.5023,0;5.268,-2.6306,0;4.7857,1.3684,0;3.0028,-1.2636,0;.868,-.4978,0;.868,1.5138,0;-1.1789,2.819,0;-2.1633,2.6428,0;;-1.5181,1.8763,0;4.3019,7.4432,0;7.3043,9.171,0;9.2971,3.9721,0;7.7959,3.1082,0;7.2995,5.7069,0;5.3019,7.4418,0;6.8031,8.3057,0;7.7983,4.8402,0;6.8007,6.5736,0;4.5449,-6.02,0;4.2899,-2.4226,0;0,1.0058,0;4.2858,.5024,0;3.9809,-1.4715,0;8.2971,3.9735,0;6.3019,7.4404,0;4.2857,2.2344,0;2.3336,-2.0067,0;5.286,-6.6913,0;3.8037,-5.3486,0;3.8735,-6.7611,0;2.6938,1.3169,0;6.5071,-6.4447,0;7.5359,.0652,0;6.0365,.0705,0;6.8898,-3.4147,0;8.2909,1.3665,0;7.3557,-4.8453,0;4.4167,-4.2181,0;6.0389,2.6709,0;5.6026,-2.259,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-1.1804,3.319,0;-.6862,2.7338,0;-2.5958,2.392,0;-2.3353,3.1123,0;-.1701,-.4702,0;-.4925,.0863,0;-1.8387,1.4926,0;4.3012,6.9432,0;4.3026,7.9432,0;3.8019,7.4439,0;6.8717,9.4216,0;7.737,8.9204,0;7.5549,9.6037,0;9.2978,4.4721,0;9.2964,3.4721,0;9.7971,3.9714,0;8.2286,2.8576,0;7.3632,3.3588,0;7.7329,5.9563,0;6.8662,5.4575,0;5.3026,7.9418,0;5.3012,6.9418,0;7.2358,8.0551,0;6.3705,8.5563,0;8.2317,5.0896,0;7.365,4.5908,0;6.3674,6.3243,0;7.2341,6.823,0;4.5358,.0694,0;4.3155,-1.1,0;
Duplicates	CHEMBL5194891_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194891_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194891_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194891_p0.sdf