CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183917 (98662)

Formula C₃₂H₄₇F₅O₄S

MW 622.78

InChIKey NQYWBGDKCPOMGL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 16

Unbranched_Chain 9

Chiral_Centers 6

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.33

logP 9.4295

PSA 82.98

MR 157.62

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -474.5079

PM7_Total_Energy_ev -8254.16086

PM7_Electronic_Energy_ev -72179.58571

PM7_Dipole_Debye 4.82602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 625.76

PM7_COSMO_Volue_cubic_ang 740.86

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 9.004

PM7_Global_Hardness_ev 4.502

PM7_Global_Softness_ev 0.22212350066637052

PM7_Chemical_Potential_ev -4.373

PM7_Electronigativity_ev 4.373

PM7_Back_Donation_Energy_ev -1.1255

PM7_Electrophilicity_ev 2.1238481785872945

OPENEYE_Name (7~{R},8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

SMILES c1cc(cc2c1C3CCC4(C(C3C(C2)CCCCCCCCCS(=O)(=O)CCCC(C(F)(F)F)(F)F)CCC4O)C)O

Canonical_SMILES Oc1ccc2c(c1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)CCCCCCCCCS(=O)(=O)CCCC(C(F)(F)F)(F)F

InChI 1/C32H47F5O4S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-42(40,41)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3

InChI_3D 1S/C32H47F5O4S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-42(40,41)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+/m1/s1

AuxInfo 1/0/N:18,23,22,24,21,25,20,26,27,19,2,1,9,10,8,28,11,29,30,7,3,15,5,6,4,12,13,16,14,17,31,32,37,38,39,40,41,35,36,33,34,42/E:(33,34)(35,36,37)(40,41)/CRV:42.6/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;;;s9;s8;s4s8;s9;s12s13;s7s14;s10;s11s13s16;s17;s15;s19;s20;s21;s22;s23;s24;s25;;s27;s26;s27;s28;s31;;;s6;s16;s31;s31;s32;s32;s32;s29s30d33d34;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.6037,-.4989,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;3.4748,.0023,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;5.1986,.3041,0;5.371,-.681,0;5.5435,-1.666,0;5.7159,-2.651,0;5.8883,-3.636,0;6.0608,-4.621,0;6.2332,-5.6061,0;6.4057,-6.5911,0;7.0954,-10.5312,0;7.2679,-11.5162,0;6.5781,-7.5761,0;6.923,-9.5461,0;7.4403,-12.5012,0;7.6127,-13.4862,0;7.7356,-8.3887,0;5.7655,-8.7336,0;-.8653,-.5013,0;6.3461,4.3663,0;8.4253,-12.3288,0;6.4553,-12.6736,0;8.5978,-13.3138,0;6.6277,-13.6586,0;7.7852,-14.4712,0;6.7505,-8.5611,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.9151,1.7591,0;3.4764,1.5071,0;3.6452,-.4678,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.6911,.3903,0;5.1124,.7966,0;5.8635,-.5947,0;4.8785,-.7672,0;6.036,-1.5798,0;5.051,-1.7522,0;6.2084,-2.5648,0;5.2234,-2.7372,0;6.3809,-3.5498,0;5.3958,-3.7222,0;6.5533,-4.5348,0;5.5683,-4.7073,0;6.7257,-5.5198,0;5.7407,-5.6923,0;6.8982,-6.5049,0;5.9132,-6.6773,0;6.6029,-10.6174,0;7.5879,-10.4449,0;7.7604,-11.43,0;6.7753,-11.6024,0;7.0706,-7.4899,0;6.0856,-7.6623,0;6.4305,-9.6324,0;7.4155,-9.4599,0;-.8646,-1.0013,0;6.176,4.8365,0;

Duplicates ChEBI183917

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183917.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183917.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183917.sdf

Formula	C₃₂H₄₇F₅O₄S
MW	622.78
InChIKey	NQYWBGDKCPOMGL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	16
Unbranched_Chain	9
Chiral_Centers	6
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.33
logP	9.4295
PSA	82.98
MR	157.62
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-474.5079
PM7_Total_Energy_ev	-8254.16086
PM7_Electronic_Energy_ev	-72179.58571
PM7_Dipole_Debye	4.82602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	625.76
PM7_COSMO_Volue_cubic_ang	740.86
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	9.004
PM7_Global_Hardness_ev	4.502
PM7_Global_Softness_ev	0.22212350066637052
PM7_Chemical_Potential_ev	-4.373
PM7_Electronigativity_ev	4.373
PM7_Back_Donation_Energy_ev	-1.1255
PM7_Electrophilicity_ev	2.1238481785872945
OPENEYE_Name	(7~{R},8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES	c1cc(cc2c1C3CCC4(C(C3C(C2)CCCCCCCCCS(=O)(=O)CCCC(C(F)(F)F)(F)F)CCC4O)C)O
Canonical_SMILES	Oc1ccc2c(c1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)CCCCCCCCCS(=O)(=O)CCCC(C(F)(F)F)(F)F
InChI	1/C32H47F5O4S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-42(40,41)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3
InChI_3D	1S/C32H47F5O4S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-42(40,41)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+/m1/s1
AuxInfo	1/0/N:18,23,22,24,21,25,20,26,27,19,2,1,9,10,8,28,11,29,30,7,3,15,5,6,4,12,13,16,14,17,31,32,37,38,39,40,41,35,36,33,34,42/E:(33,34)(35,36,37)(40,41)/CRV:42.6/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;;;s9;s8;s4s8;s9;s12s13;s7s14;s10;s11s13s16;s17;s15;s19;s20;s21;s22;s23;s24;s25;;s27;s26;s27;s28;s31;;;s6;s16;s31;s31;s32;s32;s32;s29s30d33d34;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.6037,-.4989,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;3.4748,.0023,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;5.1986,.3041,0;5.371,-.681,0;5.5435,-1.666,0;5.7159,-2.651,0;5.8883,-3.636,0;6.0608,-4.621,0;6.2332,-5.6061,0;6.4057,-6.5911,0;7.0954,-10.5312,0;7.2679,-11.5162,0;6.5781,-7.5761,0;6.923,-9.5461,0;7.4403,-12.5012,0;7.6127,-13.4862,0;7.7356,-8.3887,0;5.7655,-8.7336,0;-.8653,-.5013,0;6.3461,4.3663,0;8.4253,-12.3288,0;6.4553,-12.6736,0;8.5978,-13.3138,0;6.6277,-13.6586,0;7.7852,-14.4712,0;6.7505,-8.5611,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.9151,1.7591,0;3.4764,1.5071,0;3.6452,-.4678,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.6911,.3903,0;5.1124,.7966,0;5.8635,-.5947,0;4.8785,-.7672,0;6.036,-1.5798,0;5.051,-1.7522,0;6.2084,-2.5648,0;5.2234,-2.7372,0;6.3809,-3.5498,0;5.3958,-3.7222,0;6.5533,-4.5348,0;5.5683,-4.7073,0;6.7257,-5.5198,0;5.7407,-5.6923,0;6.8982,-6.5049,0;5.9132,-6.6773,0;6.6029,-10.6174,0;7.5879,-10.4449,0;7.7604,-11.43,0;6.7753,-11.6024,0;7.0706,-7.4899,0;6.0856,-7.6623,0;6.4305,-9.6324,0;7.4155,-9.4599,0;-.8646,-1.0013,0;6.176,4.8365,0;
Duplicates	ChEBI183917
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183917.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183917.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183917.sdf