CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06311_p7 (5785)

Formula C₃₆H₃₉F₄N₄O₂S

MW 667.79

InChIKey WDPFJWLDPVQCAJ-HNLRPNPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.32

logP 5.8027

PSA 84.94

MR 179.181

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.87478

PM7_Total_Energy_ev -8316.42759

PM7_Electronic_Energy_ev -88552.7762

PM7_Dipole_Debye 28.17995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.067

PM7_LUMO_Energy_ev -4.17

PM7_COSMO_Area_square_ang 580.15

PM7_COSMO_Volue_cubic_ang 808.8

PM7_Electron_Affinity_ev 4.17

PM7_Ionization_Energy_ev 11.067

PM7_Energy_Gap_ev 6.897

PM7_Global_Hardness_ev 3.4485

PM7_Global_Softness_ev 0.2899811512251704

PM7_Chemical_Potential_ev -7.6185

PM7_Electronigativity_ev 7.6185

PM7_Back_Donation_Energy_ev -0.862125

PM7_Electrophilicity_ev 8.415476620269683

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

SMILES c1cc(ccc1c2ccc(cc2)C(F)(F)F)CN(C(=O)Cn3c4c(c(=O)nc3SCc5ccc(cc5)F)CCC4)CC[NH+](CC)CC

Canonical_SMILES CC[NH+](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/p+1/fC36H39F4N4O2S/h42H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:2.6015,6.5208,0;.8665,6.5208,0;.8665,8.5158,0;2.6015,8.5158,0;2.6015,5.5156,0;.8665,5.5156,0;.8665,9.521,0;2.6015,9.521,0;-2.5908,-1.5076,0;-3.4627,-.0076,0;-3.4599,-2.0127,0;-4.3317,-.5127,0;1.734,7.0183,0;1.734,8.0183,0;1.734,5.0079,0;-2.5966,-.5076,0;1.734,10.0287,0;-4.3347,-1.5178,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;;.868,2.5079,0;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;5.3321,3.2399,0;6.0642,.5079,0;1.734,4.0079,0;-1.732,-.005,0;.868,1.5079,0;4.8321,2.3739,0;5.1981,1.0079,0;2.6001,2.5079,0;3.4661,2.0079,0;1.734,11.0287,0;0,-1.0058,0;.868,.5079,0;1.734,3.0079,0;4.3321,1.5079,0;.8674,-2.5037,0;.002,3.0079,0;-5.1993,-2.0203,0;.734,11.0287,0;2.734,11.0287,0;1.734,12.0287,0;-.8675,.4975,0;3.0342,6.7714,0;.4339,6.7714,0;.4339,8.2652,0;3.0342,8.2652,0;3.0353,5.2669,0;.4328,5.2669,0;.4328,9.7697,0;3.0353,9.7697,0;-2.1567,-1.7557,0;-3.4634,.4924,0;-3.4569,-2.5127,0;-4.7647,-.2627,0;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;4.8991,3.4899,0;5.7651,2.9899,0;5.5821,3.673,0;5.8142,.0749,0;6.3142,.9409,0;6.4972,.2579,0;2.234,4.0079,0;1.234,4.0079,0;-1.9833,.4272,0;-1.4808,-.4373,0;1.368,1.5079,0;.368,1.5079,0;5.2651,2.1239,0;4.3991,2.6239,0;4.9481,.5749,0;5.4481,1.4409,0;2.3501,2.0749,0;2.8501,2.9409,0;3.2161,1.5749,0;3.7161,2.4409,0;4.0821,1.0749,0;

Duplicates DB06311_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06311_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06311_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06311_p7.sdf

Formula	C₃₆H₃₉F₄N₄O₂S
MW	667.79
InChIKey	WDPFJWLDPVQCAJ-HNLRPNPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.32
logP	5.8027
PSA	84.94
MR	179.181
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.87478
PM7_Total_Energy_ev	-8316.42759
PM7_Electronic_Energy_ev	-88552.7762
PM7_Dipole_Debye	28.17995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.067
PM7_LUMO_Energy_ev	-4.17
PM7_COSMO_Area_square_ang	580.15
PM7_COSMO_Volue_cubic_ang	808.8
PM7_Electron_Affinity_ev	4.17
PM7_Ionization_Energy_ev	11.067
PM7_Energy_Gap_ev	6.897
PM7_Global_Hardness_ev	3.4485
PM7_Global_Softness_ev	0.2899811512251704
PM7_Chemical_Potential_ev	-7.6185
PM7_Electronigativity_ev	7.6185
PM7_Back_Donation_Energy_ev	-0.862125
PM7_Electrophilicity_ev	8.415476620269683
OPENEYE_Name	diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]ammonium
SMILES	c1cc(ccc1c2ccc(cc2)C(F)(F)F)CN(C(=O)Cn3c4c(c(=O)nc3SCc5ccc(cc5)F)CCC4)CC[NH+](CC)CC
Canonical_SMILES	CC[NH+](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/p+1/fC36H39F4N4O2S/h42H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:2.6015,6.5208,0;.8665,6.5208,0;.8665,8.5158,0;2.6015,8.5158,0;2.6015,5.5156,0;.8665,5.5156,0;.8665,9.521,0;2.6015,9.521,0;-2.5908,-1.5076,0;-3.4627,-.0076,0;-3.4599,-2.0127,0;-4.3317,-.5127,0;1.734,7.0183,0;1.734,8.0183,0;1.734,5.0079,0;-2.5966,-.5076,0;1.734,10.0287,0;-4.3347,-1.5178,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;;.868,2.5079,0;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;5.3321,3.2399,0;6.0642,.5079,0;1.734,4.0079,0;-1.732,-.005,0;.868,1.5079,0;4.8321,2.3739,0;5.1981,1.0079,0;2.6001,2.5079,0;3.4661,2.0079,0;1.734,11.0287,0;0,-1.0058,0;.868,.5079,0;1.734,3.0079,0;4.3321,1.5079,0;.8674,-2.5037,0;.002,3.0079,0;-5.1993,-2.0203,0;.734,11.0287,0;2.734,11.0287,0;1.734,12.0287,0;-.8675,.4975,0;3.0342,6.7714,0;.4339,6.7714,0;.4339,8.2652,0;3.0342,8.2652,0;3.0353,5.2669,0;.4328,5.2669,0;.4328,9.7697,0;3.0353,9.7697,0;-2.1567,-1.7557,0;-3.4634,.4924,0;-3.4569,-2.5127,0;-4.7647,-.2627,0;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;4.8991,3.4899,0;5.7651,2.9899,0;5.5821,3.673,0;5.8142,.0749,0;6.3142,.9409,0;6.4972,.2579,0;2.234,4.0079,0;1.234,4.0079,0;-1.9833,.4272,0;-1.4808,-.4373,0;1.368,1.5079,0;.368,1.5079,0;5.2651,2.1239,0;4.3991,2.6239,0;4.9481,.5749,0;5.4481,1.4409,0;2.3501,2.0749,0;2.8501,2.9409,0;3.2161,1.5749,0;3.7161,2.4409,0;4.0821,1.0749,0;
Duplicates	DB06311_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06311_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06311_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06311_p7.sdf