CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187805_s0 (102205)

Formula C₂₉H₅₁NO₇S

MW 557.78

InChIKey LUBLVJXOGCYWKT-CMCQYRJWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.94

logP 4.866

PSA 152.54

MR 149.564

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.48088

PM7_Total_Energy_ev -6683.48439

PM7_Electronic_Energy_ev -77023.52957

PM7_Dipole_Debye 1.63175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.797

PM7_LUMO_Energy_ev 0.859

PM7_COSMO_Area_square_ang 491.98

PM7_COSMO_Volue_cubic_ang 699.47

PM7_Electron_Affinity_ev -0.859

PM7_Ionization_Energy_ev 9.797

PM7_Energy_Gap_ev 10.656

PM7_Global_Hardness_ev 5.328

PM7_Global_Softness_ev 0.18768768768768768

PM7_Chemical_Potential_ev -4.469

PM7_Electronigativity_ev 4.469

PM7_Back_Donation_Energy_ev -1.332

PM7_Electrophilicity_ev 1.8742455893393393

OPENEYE_Name 2-[[(2~{R},6~{R})-2-methyl-6-[(3~{R},5~{S},7~{S},8~{S},9~{R},10~{R},12~{S},13~{S},14~{R},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid

SMILES C(=O)(C(C)CCCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)NCCS(=O)(=O)O

Canonical_SMILES O[C@@H]1CC[C@@]2([C@@H](C1)C[C@@H]([C@H]1[C@H]2C[C@H](O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC[C@H](C(=O)NCCS(=O)(=O)O)C)C)C)O)C

InChI 1/C29H51NO7S/c1-17(6-5-7-18(2)27(34)30-12-13-38(35,36)37)21-8-9-22-26-23(16-25(33)29(21,22)4)28(3)11-10-20(31)14-19(28)15-24(26)32/h17-26,31-33H,5-16H2,1-4H3,(H,30,34)(H,35,36,37)/f/h30,35H

InChI_3D 1S/C29H51NO7S/c1-17(6-5-7-18(2)27(34)30-12-13-38(35,36)37)21-8-9-22-26-23(16-25(33)29(21,22)4)28(3)11-10-20(31)14-19(28)15-24(26)32/h17-26,31-33H,5-16H2,1-4H3,(H,30,34)(H,35,36,37)/t17-,18-,19+,20-,21-,22-,23-,24+,25+,26-,28-,29+/m1/s1

AuxInfo 1/1/N:22,21,19,20,23,25,24,3,2,4,5,26,27,6,7,8,29,28,10,14,13,9,11,15,16,12,1,17,18,30,34,35,36,31,32,33,37,38/E:(35,36,37)/F:22,21,19,20,23,25,24,3,2,4,5,26,27,6,7,8,29,28,10,14,13,9,11,15,16,12,1,17,18,30,34,35,36,31,37,32,33,38/E:(36,37)/CRV:38.6/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;;;s23;s23;;s26;s1s21s24;s13s22s25;s1s26;d1;;;s14;s15;s16;;s27d32d33s37;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s34;s35;s36;s37;/rC:2.2775,8.0689,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;.8684,8.1891,0;4.8555,5.0105,0;2.8019,5.8952,0;2.1574,6.6598,0;3.4464,5.1306,0;3.9826,8.3735,0;4.7472,9.018,0;1.5129,7.4244,0;4.0908,4.366,0;3.218,7.729,0;2.1017,9.0533,0;6.1563,8.8978,0;4.8673,10.4271,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;6.2764,10.3069,0;5.5118,9.6625,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.2507,8.5113,0;.4861,7.8668,0;.5462,8.5714,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;2.5397,6.9821,0;1.7751,6.3376,0;3.8287,5.4528,0;3.0641,4.8083,0;3.6603,8.7558,0;4.3048,7.9912,0;5.0694,8.6357,0;4.425,9.4003,0;1.1306,7.1022,0;3.7085,4.0437,0;3.3059,7.2368,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;6.7466,10.137,0;

Duplicates ChEBI187805_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187805_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187805_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187805_s0.sdf

Formula	C₂₉H₅₁NO₇S
MW	557.78
InChIKey	LUBLVJXOGCYWKT-CMCQYRJWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.94
logP	4.866
PSA	152.54
MR	149.564
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.48088
PM7_Total_Energy_ev	-6683.48439
PM7_Electronic_Energy_ev	-77023.52957
PM7_Dipole_Debye	1.63175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.797
PM7_LUMO_Energy_ev	0.859
PM7_COSMO_Area_square_ang	491.98
PM7_COSMO_Volue_cubic_ang	699.47
PM7_Electron_Affinity_ev	-0.859
PM7_Ionization_Energy_ev	9.797
PM7_Energy_Gap_ev	10.656
PM7_Global_Hardness_ev	5.328
PM7_Global_Softness_ev	0.18768768768768768
PM7_Chemical_Potential_ev	-4.469
PM7_Electronigativity_ev	4.469
PM7_Back_Donation_Energy_ev	-1.332
PM7_Electrophilicity_ev	1.8742455893393393
OPENEYE_Name	2-[[(2~{R},6~{R})-2-methyl-6-[(3~{R},5~{S},7~{S},8~{S},9~{R},10~{R},12~{S},13~{S},14~{R},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonic acid
SMILES	C(=O)(C(C)CCCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)NCCS(=O)(=O)O
Canonical_SMILES	O[C@@H]1CC[C@@]2([C@@H](C1)C[C@@H]([C@H]1[C@H]2C[C@H](O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC[C@H](C(=O)NCCS(=O)(=O)O)C)C)C)O)C
InChI	1/C29H51NO7S/c1-17(6-5-7-18(2)27(34)30-12-13-38(35,36)37)21-8-9-22-26-23(16-25(33)29(21,22)4)28(3)11-10-20(31)14-19(28)15-24(26)32/h17-26,31-33H,5-16H2,1-4H3,(H,30,34)(H,35,36,37)/f/h30,35H
InChI_3D	1S/C29H51NO7S/c1-17(6-5-7-18(2)27(34)30-12-13-38(35,36)37)21-8-9-22-26-23(16-25(33)29(21,22)4)28(3)11-10-20(31)14-19(28)15-24(26)32/h17-26,31-33H,5-16H2,1-4H3,(H,30,34)(H,35,36,37)/t17-,18-,19+,20-,21-,22-,23-,24+,25+,26-,28-,29+/m1/s1
AuxInfo	1/1/N:22,21,19,20,23,25,24,3,2,4,5,26,27,6,7,8,29,28,10,14,13,9,11,15,16,12,1,17,18,30,34,35,36,31,32,33,37,38/E:(35,36,37)/F:22,21,19,20,23,25,24,3,2,4,5,26,27,6,7,8,29,28,10,14,13,9,11,15,16,12,1,17,18,30,34,35,36,31,37,32,33,38/E:(36,37)/CRV:38.6/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;;;s23;s23;;s26;s1s21s24;s13s22s25;s1s26;d1;;;s14;s15;s16;;s27d32d33s37;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s34;s35;s36;s37;/rC:2.2775,8.0689,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;.8684,8.1891,0;4.8555,5.0105,0;2.8019,5.8952,0;2.1574,6.6598,0;3.4464,5.1306,0;3.9826,8.3735,0;4.7472,9.018,0;1.5129,7.4244,0;4.0908,4.366,0;3.218,7.729,0;2.1017,9.0533,0;6.1563,8.8978,0;4.8673,10.4271,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;6.2764,10.3069,0;5.5118,9.6625,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.2507,8.5113,0;.4861,7.8668,0;.5462,8.5714,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;2.5397,6.9821,0;1.7751,6.3376,0;3.8287,5.4528,0;3.0641,4.8083,0;3.6603,8.7558,0;4.3048,7.9912,0;5.0694,8.6357,0;4.425,9.4003,0;1.1306,7.1022,0;3.7085,4.0437,0;3.3059,7.2368,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;6.7466,10.137,0;
Duplicates	ChEBI187805_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187805_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187805_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187805_s0.sdf