CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191434 (2533757)

Formula C₃₃H₃₉F₃N₄O₅S

MW 660.75

InChIKey CETNYWGGMLYJIH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.04

logP 5.3535

PSA 123.68

MR 179.922

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.26881

PM7_Total_Energy_ev -8374.33808

PM7_Electronic_Energy_ev -92781.47933

PM7_Dipole_Debye 3.79445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.874

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 561.56

PM7_COSMO_Volue_cubic_ang 770.13

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 7.874

PM7_Energy_Gap_ev 6.676

PM7_Global_Hardness_ev 3.338

PM7_Global_Softness_ev 0.2995805871779509

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -0.8345

PM7_Electrophilicity_ev 3.081979628520072

OPENEYE_Name [(2~{R},3~{S})-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[[5-(trifluoromethyl)-3-thienyl]oxy]-1-piperidyl]-(4-methyl-3-pyridyl)methanone

SMILES c1ccc(c(c1)N2CCN(CC2)C(=O)C3(CCCN(C3CCC)C(=O)c4cnccc4C)Oc5cc(sc5)C(F)(F)F)OCCO

Canonical_SMILES CCC[C@H]1N(CCC[C@@]1(Oc1csc(c1)C(F)(F)F)C(=O)N1CCN(CC1)c1ccccc1OCCO)C(=O)c1cnccc1C

InChI 1/C33H39F3N4O5S/c1-3-7-28-32(45-24-20-29(46-22-24)33(34,35)36,11-6-13-40(28)30(42)25-21-37-12-10-23(25)2)31(43)39-16-14-38(15-17-39)26-8-4-5-9-27(26)44-19-18-41/h4-5,8-10,12,20-22,28,41H,3,6-7,11,13-19H2,1-2H3

InChI_3D 1S/C33H39F3N4O5S/c1-3-7-28-32(45-24-20-29(46-22-24)33(34,35)36,11-6-13-40(28)30(42)25-21-37-12-10-23(25)2)31(43)39-16-14-38(15-17-39)26-8-4-5-9-27(26)44-19-18-41/h4-5,8-10,12,20-22,28,41H,3,6-7,11,13-19H2,1-2H3/t28-,32+/m1/s1

AuxInfo 1/0/N:28,27,30,1,2,18,29,3,4,5,19,7,20,21,22,23,24,31,32,6,8,9,11,14,10,12,13,25,15,16,17,26,33,43,44,45,34,35,37,36,40,38,39,42,41,46/E:(14,15)(16,17)(34,35,36)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;;s8;s5d10;d3;d4s12;s6d9;d6;s10;;;s18;s18;;;s21;s22;;s17s19s25;s11;;s25;s28s29;;s31;s15;s7d8;s12s21s22;s16s20s25;s17s23s24;d16;d17;s31;s14s26;s13s32;s33;s33;s33;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s40;/rC:11.1692,-.8738,0;11.5163,-1.8117,0;10.1845,-.6997,0;10.8721,-2.5833,0;-.8675,.4975,0;8.2775,3.0965,0;-.8675,1.5027,0;.8675,1.5027,0;6.7531,3.6505,0;.8675,.4975,0;;9.5403,-1.4713,0;9.8808,-2.417,0;7.3146,2.8212,0;8.3105,4.0959,0;1.7328,-.0038,0;5.5913,-.7731,0;4.1283,2.3755,0;4.9921,1.8717,0;3.257,1.8742,0;7.9145,-2.0647,0;8.2166,-.3564,0;6.9248,-1.8897,0;7.2268,-.1814,0;4.1223,.3704,0;4.9936,.8717,0;0,-1,0;1.719,-2.5083,0;3.0008,-.973,0;2.3599,-1.7407,0;9.9286,-5.0624,0;9.5842,-4.1235,0;9.1402,4.6542,0;0,2.0104,0;8.5555,-1.2972,0;3.2496,.869,0;6.576,-.9472,0;1.7313,-1.0038,0;4.9482,-1.5388,0;10.2729,-6.0012,0;6.7168,1.1764,0;9.2399,-3.1847,0;9.6984,3.8245,0;8.5819,5.4838,0;9.9698,5.2124,0;7.3719,4.442,0;11.4897,-.49,0;12.0091,-1.8966,0;10.013,-.23,0;11.0456,-3.0522,0;-1.3001,.2469,0;8.6717,2.7889,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.2534,3.6677,0;4.4509,2.7574,0;3.8078,2.7593,0;5.4845,1.7847,0;5.1643,2.3411,0;3.0876,2.3446,0;2.7641,1.79,0;8.3479,-2.3141,0;7.7437,-2.5346,0;8.2173,.1436,0;8.7092,-.2707,0;6.9255,-2.3897,0;6.4326,-1.9782,0;6.7949,.0705,0;7.399,.288,0;4.4439,-.0125,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.1028,-2.8287,0;1.3352,-2.1879,0;1.3986,-2.8921,0;2.617,-.6526,0;3.3846,-1.2935,0;1.9761,-1.4202,0;2.7437,-2.0611,0;10.398,-4.8902,0;9.4592,-5.2345,0;9.1148,-4.2957,0;10.0537,-3.9513,0;10.7655,-6.0868,0;

Duplicates CHEMBL5191434

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191434.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191434.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191434.sdf

Formula	C₃₃H₃₉F₃N₄O₅S
MW	660.75
InChIKey	CETNYWGGMLYJIH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.04
logP	5.3535
PSA	123.68
MR	179.922
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.26881
PM7_Total_Energy_ev	-8374.33808
PM7_Electronic_Energy_ev	-92781.47933
PM7_Dipole_Debye	3.79445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.874
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	561.56
PM7_COSMO_Volue_cubic_ang	770.13
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	7.874
PM7_Energy_Gap_ev	6.676
PM7_Global_Hardness_ev	3.338
PM7_Global_Softness_ev	0.2995805871779509
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-0.8345
PM7_Electrophilicity_ev	3.081979628520072
OPENEYE_Name	[(2~{R},3~{S})-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[[5-(trifluoromethyl)-3-thienyl]oxy]-1-piperidyl]-(4-methyl-3-pyridyl)methanone
SMILES	c1ccc(c(c1)N2CCN(CC2)C(=O)C3(CCCN(C3CCC)C(=O)c4cnccc4C)Oc5cc(sc5)C(F)(F)F)OCCO
Canonical_SMILES	CCC[C@H]1N(CCC[C@@]1(Oc1csc(c1)C(F)(F)F)C(=O)N1CCN(CC1)c1ccccc1OCCO)C(=O)c1cnccc1C
InChI	1/C33H39F3N4O5S/c1-3-7-28-32(45-24-20-29(46-22-24)33(34,35)36,11-6-13-40(28)30(42)25-21-37-12-10-23(25)2)31(43)39-16-14-38(15-17-39)26-8-4-5-9-27(26)44-19-18-41/h4-5,8-10,12,20-22,28,41H,3,6-7,11,13-19H2,1-2H3
InChI_3D	1S/C33H39F3N4O5S/c1-3-7-28-32(45-24-20-29(46-22-24)33(34,35)36,11-6-13-40(28)30(42)25-21-37-12-10-23(25)2)31(43)39-16-14-38(15-17-39)26-8-4-5-9-27(26)44-19-18-41/h4-5,8-10,12,20-22,28,41H,3,6-7,11,13-19H2,1-2H3/t28-,32+/m1/s1
AuxInfo	1/0/N:28,27,30,1,2,18,29,3,4,5,19,7,20,21,22,23,24,31,32,6,8,9,11,14,10,12,13,25,15,16,17,26,33,43,44,45,34,35,37,36,40,38,39,42,41,46/E:(14,15)(16,17)(34,35,36)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;;s8;s5d10;d3;d4s12;s6d9;d6;s10;;;s18;s18;;;s21;s22;;s17s19s25;s11;;s25;s28s29;;s31;s15;s7d8;s12s21s22;s16s20s25;s17s23s24;d16;d17;s31;s14s26;s13s32;s33;s33;s33;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s40;/rC:11.1692,-.8738,0;11.5163,-1.8117,0;10.1845,-.6997,0;10.8721,-2.5833,0;-.8675,.4975,0;8.2775,3.0965,0;-.8675,1.5027,0;.8675,1.5027,0;6.7531,3.6505,0;.8675,.4975,0;;9.5403,-1.4713,0;9.8808,-2.417,0;7.3146,2.8212,0;8.3105,4.0959,0;1.7328,-.0038,0;5.5913,-.7731,0;4.1283,2.3755,0;4.9921,1.8717,0;3.257,1.8742,0;7.9145,-2.0647,0;8.2166,-.3564,0;6.9248,-1.8897,0;7.2268,-.1814,0;4.1223,.3704,0;4.9936,.8717,0;0,-1,0;1.719,-2.5083,0;3.0008,-.973,0;2.3599,-1.7407,0;9.9286,-5.0624,0;9.5842,-4.1235,0;9.1402,4.6542,0;0,2.0104,0;8.5555,-1.2972,0;3.2496,.869,0;6.576,-.9472,0;1.7313,-1.0038,0;4.9482,-1.5388,0;10.2729,-6.0012,0;6.7168,1.1764,0;9.2399,-3.1847,0;9.6984,3.8245,0;8.5819,5.4838,0;9.9698,5.2124,0;7.3719,4.442,0;11.4897,-.49,0;12.0091,-1.8966,0;10.013,-.23,0;11.0456,-3.0522,0;-1.3001,.2469,0;8.6717,2.7889,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.2534,3.6677,0;4.4509,2.7574,0;3.8078,2.7593,0;5.4845,1.7847,0;5.1643,2.3411,0;3.0876,2.3446,0;2.7641,1.79,0;8.3479,-2.3141,0;7.7437,-2.5346,0;8.2173,.1436,0;8.7092,-.2707,0;6.9255,-2.3897,0;6.4326,-1.9782,0;6.7949,.0705,0;7.399,.288,0;4.4439,-.0125,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.1028,-2.8287,0;1.3352,-2.1879,0;1.3986,-2.8921,0;2.617,-.6526,0;3.3846,-1.2935,0;1.9761,-1.4202,0;2.7437,-2.0611,0;10.398,-4.8902,0;9.4592,-5.2345,0;9.1148,-4.2957,0;10.0537,-3.9513,0;10.7655,-6.0868,0;
Duplicates	CHEMBL5191434
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191434.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191434.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191434.sdf