CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06311_p0 (5784)

Formula C₃₆H₃₈F₄N₄O₂S

MW 666.78

InChIKey WDPFJWLDPVQCAJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.32

logP 7.2198

PSA 83.74

MR 177.923

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.41955

PM7_Total_Energy_ev -8309.50742

PM7_Electronic_Energy_ev -84950.45767

PM7_Dipole_Debye 13.39456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 615.05

PM7_COSMO_Volue_cubic_ang 797.39

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 3.18047624462977

OPENEYE_Name ~{N}-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-1-yl]-~{N}-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

SMILES c1cc(ccc1c2ccc(cc2)C(F)(F)F)CN(C(=O)Cn3c4c(c(=O)nc3SCc5ccc(cc5)F)CCC4)CCN(CC)CC

Canonical_SMILES CCN(CCN(C(=O)Cn1c(SCc2ccc(cc2)F)nc(=O)c2c1CCC2)Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)CC

InChI 1/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3

InChI_3D 1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3

AuxInfo 1/0/N:27,28,32,33,26,24,25,5,6,9,10,1,2,3,4,7,8,11,12,35,34,29,31,30,15,16,13,14,17,18,19,20,23,21,22,36,43,44,45,46,37,40,39,38,42,41,47/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(38,39,40)/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;s1d2;s3d4s13;s5d6;s9d10;s7d8;s11d12;;d19;s19;;;s19;s20;s24s25;;;s15;s16;s23;s27;s28;;s34;s17;s21d22;s20s22s31;s23s29s34;s32s33s35;d21;d23;s18;s36;s36;s36;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;/rC:-4.1449,3.9914,0;-4.1449,2.2564,0;-6.1399,2.2564,0;-6.1399,3.9914,0;-3.1397,3.9914,0;-3.1397,2.2564,0;-7.1451,2.2564,0;-7.1451,3.9914,0;-3.2414,-1.1345,0;-4.1133,.3656,0;-4.1105,-1.6396,0;-4.9823,-.1396,0;-4.6424,3.1239,0;-5.6424,3.1239,0;-2.632,3.1239,0;-3.2472,-.1345,0;-7.6528,3.1239,0;-4.9853,-1.1447,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;;-.132,2.2579,0;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;-.132,7.4541,0;2.868,5.722,0;-1.632,3.1239,0;-2.3827,.3681,0;.868,2.2579,0;.368,6.588,0;1.868,5.722,0;-.132,3.99,0;.368,4.856,0;-8.6528,3.1239,0;0,-1.0058,0;.868,.5079,0;-.632,3.1239,0;.868,5.722,0;.8674,-2.5037,0;-.632,1.3919,0;-5.8499,-1.6472,0;-8.6528,2.1239,0;-8.6528,4.1239,0;-9.6528,3.1239,0;-1.5181,.8706,0;-4.3955,4.4241,0;-4.3955,1.8238,0;-5.8893,1.8238,0;-5.8893,4.4241,0;-2.891,4.4252,0;-2.891,1.8227,0;-7.3938,1.8227,0;-7.3938,4.4252,0;-2.8073,-1.3826,0;-4.114,.8656,0;-4.1075,-2.1396,0;-5.4153,.1104,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;-.565,7.2041,0;.301,7.7041,0;-.382,7.8871,0;2.868,6.222,0;2.868,5.222,0;3.368,5.722,0;-1.632,3.6239,0;-1.632,2.6239,0;-2.6339,.8004,0;-2.1314,-.0642,0;1.368,2.2579,0;.868,2.7579,0;.801,6.838,0;-.065,6.338,0;1.868,5.222,0;1.868,6.222,0;.301,3.74,0;-.565,4.24,0;.801,4.606,0;-.065,5.106,0;

Duplicates DB06311_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06311_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06311_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06311_p0.sdf

Formula	C₃₆H₃₈F₄N₄O₂S
MW	666.78
InChIKey	WDPFJWLDPVQCAJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.32
logP	7.2198
PSA	83.74
MR	177.923
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.41955
PM7_Total_Energy_ev	-8309.50742
PM7_Electronic_Energy_ev	-84950.45767
PM7_Dipole_Debye	13.39456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	615.05
PM7_COSMO_Volue_cubic_ang	797.39
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	3.18047624462977
OPENEYE_Name	~{N}-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-1-yl]-~{N}-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILES	c1cc(ccc1c2ccc(cc2)C(F)(F)F)CN(C(=O)Cn3c4c(c(=O)nc3SCc5ccc(cc5)F)CCC4)CCN(CC)CC
Canonical_SMILES	CCN(CCN(C(=O)Cn1c(SCc2ccc(cc2)F)nc(=O)c2c1CCC2)Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)CC
InChI	1/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
InChI_3D	1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
AuxInfo	1/0/N:27,28,32,33,26,24,25,5,6,9,10,1,2,3,4,7,8,11,12,35,34,29,31,30,15,16,13,14,17,18,19,20,23,21,22,36,43,44,45,46,37,40,39,38,42,41,47/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(38,39,40)/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;s1d2;s3d4s13;s5d6;s9d10;s7d8;s11d12;;d19;s19;;;s19;s20;s24s25;;;s15;s16;s23;s27;s28;;s34;s17;s21d22;s20s22s31;s23s29s34;s32s33s35;d21;d23;s18;s36;s36;s36;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;/rC:-4.1449,3.9914,0;-4.1449,2.2564,0;-6.1399,2.2564,0;-6.1399,3.9914,0;-3.1397,3.9914,0;-3.1397,2.2564,0;-7.1451,2.2564,0;-7.1451,3.9914,0;-3.2414,-1.1345,0;-4.1133,.3656,0;-4.1105,-1.6396,0;-4.9823,-.1396,0;-4.6424,3.1239,0;-5.6424,3.1239,0;-2.632,3.1239,0;-3.2472,-.1345,0;-7.6528,3.1239,0;-4.9853,-1.1447,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;;-.132,2.2579,0;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;-.132,7.4541,0;2.868,5.722,0;-1.632,3.1239,0;-2.3827,.3681,0;.868,2.2579,0;.368,6.588,0;1.868,5.722,0;-.132,3.99,0;.368,4.856,0;-8.6528,3.1239,0;0,-1.0058,0;.868,.5079,0;-.632,3.1239,0;.868,5.722,0;.8674,-2.5037,0;-.632,1.3919,0;-5.8499,-1.6472,0;-8.6528,2.1239,0;-8.6528,4.1239,0;-9.6528,3.1239,0;-1.5181,.8706,0;-4.3955,4.4241,0;-4.3955,1.8238,0;-5.8893,1.8238,0;-5.8893,4.4241,0;-2.891,4.4252,0;-2.891,1.8227,0;-7.3938,1.8227,0;-7.3938,4.4252,0;-2.8073,-1.3826,0;-4.114,.8656,0;-4.1075,-2.1396,0;-5.4153,.1104,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;-.565,7.2041,0;.301,7.7041,0;-.382,7.8871,0;2.868,6.222,0;2.868,5.222,0;3.368,5.722,0;-1.632,3.6239,0;-1.632,2.6239,0;-2.6339,.8004,0;-2.1314,-.0642,0;1.368,2.2579,0;.868,2.7579,0;.801,6.838,0;-.065,6.338,0;1.868,5.222,0;1.868,6.222,0;.301,3.74,0;-.565,4.24,0;.801,4.606,0;-.065,5.106,0;
Duplicates	DB06311_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06311_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06311_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06311_p0.sdf