CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182391_s0 (97528)

Formula C₂₉H₅₁NO₈S

MW 573.78

InChIKey IRLLPYQZIDZRPZ-PAOSOZFRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 13

ONatoms 9

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 1.92

logP 3.8368

PSA 172.77

MR 150.726

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.7583

PM7_Total_Energy_ev -6978.45747

PM7_Electronic_Energy_ev -80284.45184

PM7_Dipole_Debye 3.65872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev 0.248

PM7_COSMO_Area_square_ang 491.97

PM7_COSMO_Volue_cubic_ang 702.35

PM7_Electron_Affinity_ev -0.248

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 9.775

PM7_Global_Hardness_ev 4.8875

PM7_Global_Softness_ev 0.20460358056265984

PM7_Chemical_Potential_ev -4.6395

PM7_Electronigativity_ev 4.6395

PM7_Back_Donation_Energy_ev -1.221875

PM7_Electrophilicity_ev 2.202041969309463

OPENEYE_Name 2-[[(2~{R},3~{S},6~{R})-3-hydroxy-2-methyl-6-[(3~{R},5~{S},7~{R},8~{S},9~{S},10~{S},12~{S},13~{R},14~{S},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)C(CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)O)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](CC[C@@H]([C@H](C(=O)NCCS(=O)(=O)O)C)O)C)C)O)C

InChI 1/C29H51NO8S/c1-16(5-8-23(32)17(2)27(35)30-11-12-39(36,37)38)20-6-7-21-26-22(15-25(34)29(20,21)4)28(3)10-9-19(31)13-18(28)14-24(26)33/h16-26,31-34H,5-15H2,1-4H3,(H,30,35)(H,36,37,38)/f/h30,36H

InChI_3D 1S/C29H51NO8S/c1-16(5-8-23(32)17(2)27(35)30-11-12-39(36,37)38)20-6-7-21-26-22(15-25(34)29(20,21)4)28(3)10-9-19(31)13-18(28)14-24(26)33/h16-26,31-34H,5-15H2,1-4H3,(H,30,35)(H,36,37,38)/t16-,17-,18+,19-,20-,21+,22+,23+,24-,25+,26-,28+,29-/m1/s1

AuxInfo 1/1/N:22,21,19,20,23,3,2,24,4,5,25,26,6,7,8,28,27,10,14,13,9,11,29,15,16,12,1,17,18,30,34,37,35,36,31,32,33,38,39/E:(36,37,38)/F:22,21,19,20,23,3,2,24,4,5,25,26,6,7,8,28,27,10,14,13,9,11,29,15,16,12,1,17,18,30,34,37,35,36,31,38,32,33,39/E:(37,38)/CRV:39.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;;;s23;;s25;s1s21;s13s22s23;s24s27;s1s25;d1;;;s14;s15;s16;s29;;s26d32d33s38;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;s28;s29;s30;s34;s35;s36;s37;s38;/rC:.7483,6.78,0;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;3.4464,5.1306,0;2.8019,5.8952,0;-.9568,6.4754,0;-1.7214,5.8309,0;1.5129,7.4244,0;4.0908,4.366,0;2.1574,6.6598,0;-.1922,7.1199,0;.9241,5.7955,0;-3.1305,5.951,0;-1.8415,4.4218,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;2.922,7.3043,0;-3.2506,4.5419,0;-2.486,5.1864,0;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;3.8287,5.4528,0;3.0641,4.8083,0;3.1842,6.2175,0;2.4196,5.573,0;-.6345,6.0931,0;-1.279,6.8577,0;-2.0436,6.2132,0;-1.3992,5.4486,0;1.8952,7.7467,0;3.7085,4.0437,0;1.7751,6.3376,0;-.2801,7.6121,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;3.3922,7.1343,0;-3.7209,4.7119,0;

Duplicates ChEBI182391_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182391_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182391_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182391_s0.sdf

Formula	C₂₉H₅₁NO₈S
MW	573.78
InChIKey	IRLLPYQZIDZRPZ-PAOSOZFRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	13
ONatoms	9
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	1.92
logP	3.8368
PSA	172.77
MR	150.726
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.7583
PM7_Total_Energy_ev	-6978.45747
PM7_Electronic_Energy_ev	-80284.45184
PM7_Dipole_Debye	3.65872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	0.248
PM7_COSMO_Area_square_ang	491.97
PM7_COSMO_Volue_cubic_ang	702.35
PM7_Electron_Affinity_ev	-0.248
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	9.775
PM7_Global_Hardness_ev	4.8875
PM7_Global_Softness_ev	0.20460358056265984
PM7_Chemical_Potential_ev	-4.6395
PM7_Electronigativity_ev	4.6395
PM7_Back_Donation_Energy_ev	-1.221875
PM7_Electrophilicity_ev	2.202041969309463
OPENEYE_Name	2-[[(2~{R},3~{S},6~{R})-3-hydroxy-2-methyl-6-[(3~{R},5~{S},7~{R},8~{S},9~{S},10~{S},12~{S},13~{R},14~{S},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)C(CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)O)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](CC[C@@H]([C@H](C(=O)NCCS(=O)(=O)O)C)O)C)C)O)C
InChI	1/C29H51NO8S/c1-16(5-8-23(32)17(2)27(35)30-11-12-39(36,37)38)20-6-7-21-26-22(15-25(34)29(20,21)4)28(3)10-9-19(31)13-18(28)14-24(26)33/h16-26,31-34H,5-15H2,1-4H3,(H,30,35)(H,36,37,38)/f/h30,36H
InChI_3D	1S/C29H51NO8S/c1-16(5-8-23(32)17(2)27(35)30-11-12-39(36,37)38)20-6-7-21-26-22(15-25(34)29(20,21)4)28(3)10-9-19(31)13-18(28)14-24(26)33/h16-26,31-34H,5-15H2,1-4H3,(H,30,35)(H,36,37,38)/t16-,17-,18+,19-,20-,21+,22+,23+,24-,25+,26-,28+,29-/m1/s1
AuxInfo	1/1/N:22,21,19,20,23,3,2,24,4,5,25,26,6,7,8,28,27,10,14,13,9,11,29,15,16,12,1,17,18,30,34,37,35,36,31,32,33,38,39/E:(36,37,38)/F:22,21,19,20,23,3,2,24,4,5,25,26,6,7,8,28,27,10,14,13,9,11,29,15,16,12,1,17,18,30,34,37,35,36,31,38,32,33,39/E:(37,38)/CRV:39.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;;;s23;;s25;s1s21;s13s22s23;s24s27;s1s25;d1;;;s14;s15;s16;s29;;s26d32d33s38;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;s28;s29;s30;s34;s35;s36;s37;s38;/rC:.7483,6.78,0;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;3.4464,5.1306,0;2.8019,5.8952,0;-.9568,6.4754,0;-1.7214,5.8309,0;1.5129,7.4244,0;4.0908,4.366,0;2.1574,6.6598,0;-.1922,7.1199,0;.9241,5.7955,0;-3.1305,5.951,0;-1.8415,4.4218,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;2.922,7.3043,0;-3.2506,4.5419,0;-2.486,5.1864,0;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;3.8287,5.4528,0;3.0641,4.8083,0;3.1842,6.2175,0;2.4196,5.573,0;-.6345,6.0931,0;-1.279,6.8577,0;-2.0436,6.2132,0;-1.3992,5.4486,0;1.8952,7.7467,0;3.7085,4.0437,0;1.7751,6.3376,0;-.2801,7.6121,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;3.3922,7.1343,0;-3.7209,4.7119,0;
Duplicates	ChEBI182391_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182391_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182391_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182391_s0.sdf