CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101279_s0_p7 (1361)

Formula C₃₁H₅₁N₂O₃S

MW 531.82

InChIKey WYIADIFVZIKBEK-YQCWRXBKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.65

logP 6.2654

PSA 105.38

MR 153.756

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.50172

PM7_Total_Energy_ev -5926.38566

PM7_Electronic_Energy_ev -63902.0838

PM7_Dipole_Debye 10.46838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.901

PM7_LUMO_Energy_ev -3.484

PM7_COSMO_Area_square_ang 535.91

PM7_COSMO_Volue_cubic_ang 685.47

PM7_Electron_Affinity_ev 3.484

PM7_Ionization_Energy_ev 11.901

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -7.6925

PM7_Electronigativity_ev 7.6925

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 7.030361916359748

OPENEYE_Name [(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{S})-3-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-[2-(4-sulfamoylphenyl)ethyl]ammonium

SMILES c1cc(ccc1CC[NH2+]C(C2CCC3(C2CCC4C3CCC5C4(CCC(C5(C)C)O)C)C)C)S(=O)(=O)N

Canonical_SMILES O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@H]1[C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@H]([NH2+]CCc1ccc(cc1)S(=O)(=O)N)C)C

InChI 1/C31H50N2O3S/c1-20(33-19-16-21-6-8-22(9-7-21)37(32,35)36)23-14-17-30(4)24(23)10-11-26-25(30)12-13-27-29(2,3)28(34)15-18-31(26,27)5/h6-9,20,23-28,33-34H,10-19H2,1-5H3,(H2,32,35,36)/p+1/fC31H51N2O3S/h33H,32H2/q+1

InChI_3D 1S/C31H50N2O3S/c1-20(33-19-16-21-6-8-22(9-7-21)37(32,35)36)23-14-17-30(4)24(23)10-11-26-25(30)12-13-27-29(2,3)28(34)15-18-31(26,27)5/h6-9,20,23-28,33-34H,10-19H2,1-5H3,(H2,32,35,36)/p+1/t20-,23-,24-,25-,26+,27-,28+,30-,31+/m1/s1

AuxInfo 1/1/N:28,26,27,24,25,1,2,3,4,9,7,8,10,11,12,29,13,14,30,31,5,6,19,17,15,16,18,20,23,21,22,32,33,36,34,35,37/E:(2,3)(6,7)(8,9)(35,36)/F:m/E:m/CRV:37.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;;s11;s12;s8;s7s15;s9;s10;s11s17;s12;s13s15s17;s14s16s18;s18s20;s21;s22;s23;s23;;s5;s29;s19s28;;s30s31;;;s20;s6s32d34d35;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s36;s33;/rC:8.0888,6.6012,0;6.9706,7.9279,0;8.8574,7.2491,0;7.7392,8.5757,0;7.1493,6.9439,0;8.6865,8.2396,0;2.5967,2.5196,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;.8679,-.4977,0;4.605,.5421,0;.8686,.5076,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4464,5.1306,0;6.3847,6.2994,0;5.6201,5.6549,0;4.0908,4.366,0;10.2157,9.5286,0;4.8555,5.0105,0;10.0956,8.1195,0;8.8066,9.6487,0;-1.7237,.3022,0;9.4511,8.8841,0;8.176,6.1089,0;6.5001,8.0971,0;9.3271,7.0777,0;7.6498,9.0676,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;3.4764,1.5071,0;2.6027,1.0123,0;4.7826,2.2695,0;2.1698,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;6.0625,6.6817,0;6.7069,5.9171,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;10.686,9.3586,0;10.1278,10.0208,0;4.5332,5.3928,0;-2.0447,-.0811,0;5.1777,4.6282,0;

Duplicates CHEMBL101279_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101279_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101279_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101279_s0_p7.sdf

Formula	C₃₁H₅₁N₂O₃S
MW	531.82
InChIKey	WYIADIFVZIKBEK-YQCWRXBKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.65
logP	6.2654
PSA	105.38
MR	153.756
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.50172
PM7_Total_Energy_ev	-5926.38566
PM7_Electronic_Energy_ev	-63902.0838
PM7_Dipole_Debye	10.46838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.901
PM7_LUMO_Energy_ev	-3.484
PM7_COSMO_Area_square_ang	535.91
PM7_COSMO_Volue_cubic_ang	685.47
PM7_Electron_Affinity_ev	3.484
PM7_Ionization_Energy_ev	11.901
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-7.6925
PM7_Electronigativity_ev	7.6925
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	7.030361916359748
OPENEYE_Name	[(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{S})-3-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-[2-(4-sulfamoylphenyl)ethyl]ammonium
SMILES	c1cc(ccc1CC[NH2+]C(C2CCC3(C2CCC4C3CCC5C4(CCC(C5(C)C)O)C)C)C)S(=O)(=O)N
Canonical_SMILES	O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@H]1[C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@H]([NH2+]CCc1ccc(cc1)S(=O)(=O)N)C)C
InChI	1/C31H50N2O3S/c1-20(33-19-16-21-6-8-22(9-7-21)37(32,35)36)23-14-17-30(4)24(23)10-11-26-25(30)12-13-27-29(2,3)28(34)15-18-31(26,27)5/h6-9,20,23-28,33-34H,10-19H2,1-5H3,(H2,32,35,36)/p+1/fC31H51N2O3S/h33H,32H2/q+1
InChI_3D	1S/C31H50N2O3S/c1-20(33-19-16-21-6-8-22(9-7-21)37(32,35)36)23-14-17-30(4)24(23)10-11-26-25(30)12-13-27-29(2,3)28(34)15-18-31(26,27)5/h6-9,20,23-28,33-34H,10-19H2,1-5H3,(H2,32,35,36)/p+1/t20-,23-,24-,25-,26+,27-,28+,30-,31+/m1/s1
AuxInfo	1/1/N:28,26,27,24,25,1,2,3,4,9,7,8,10,11,12,29,13,14,30,31,5,6,19,17,15,16,18,20,23,21,22,32,33,36,34,35,37/E:(2,3)(6,7)(8,9)(35,36)/F:m/E:m/CRV:37.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;;;s11;s12;s8;s7s15;s9;s10;s11s17;s12;s13s15s17;s14s16s18;s18s20;s21;s22;s23;s23;;s5;s29;s19s28;;s30s31;;;s20;s6s32d34d35;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s36;s33;/rC:8.0888,6.6012,0;6.9706,7.9279,0;8.8574,7.2491,0;7.7392,8.5757,0;7.1493,6.9439,0;8.6865,8.2396,0;2.5967,2.5196,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;.8679,-.4977,0;4.605,.5421,0;.8686,.5076,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4464,5.1306,0;6.3847,6.2994,0;5.6201,5.6549,0;4.0908,4.366,0;10.2157,9.5286,0;4.8555,5.0105,0;10.0956,8.1195,0;8.8066,9.6487,0;-1.7237,.3022,0;9.4511,8.8841,0;8.176,6.1089,0;6.5001,8.0971,0;9.3271,7.0777,0;7.6498,9.0676,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;3.4764,1.5071,0;2.6027,1.0123,0;4.7826,2.2695,0;2.1698,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;6.0625,6.6817,0;6.7069,5.9171,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;10.686,9.3586,0;10.1278,10.0208,0;4.5332,5.3928,0;-2.0447,-.0811,0;5.1777,4.6282,0;
Duplicates	CHEMBL101279_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101279_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101279_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101279_s0_p7.sdf