CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181176 (96832)

Formula C₂₆H₄₅NO₇S

MW 515.7

InChIKey MEYVIHRQCGHFDC-XHVOUJENNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 10

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

logP 3.9839

PSA 152.54

MR 135.181

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.86541

PM7_Total_Energy_ev -6233.71079

PM7_Electronic_Energy_ev -62521.8926

PM7_Dipole_Debye 5.67129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.751

PM7_LUMO_Energy_ev 0.522

PM7_COSMO_Area_square_ang 490.07

PM7_COSMO_Volue_cubic_ang 630.8

PM7_Electron_Affinity_ev -0.522

PM7_Ionization_Energy_ev 9.751

PM7_Energy_Gap_ev 10.273

PM7_Global_Hardness_ev 5.1365

PM7_Global_Softness_ev 0.19468509685583568

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -1.284125

PM7_Electrophilicity_ev 2.0727742869658328

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

SMILES C(=O)(CCC(C1CCC2(C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)O)C)NCCS(=O)(=O)O

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

InChI 1/C26H45NO7S/c1-16(4-5-22(30)27-12-13-35(32,33)34)19-8-11-26(31)23-20(7-10-25(19,26)3)24(2)9-6-18(28)14-17(24)15-21(23)29/h16-21,23,28-29,31H,4-15H2,1-3H3,(H,27,30)(H,32,33,34)/f/h27,32H

InChI_3D 1S/C26H45NO7S/c1-16(4-5-22(30)27-12-13-35(32,33)34)19-8-11-26(31)23-20(7-10-25(19,26)3)24(2)9-6-18(28)14-17(24)15-21(23)29/h16-21,23,28-29,31H,4-15H2,1-3H3,(H,27,30)(H,32,33,34)/t16-,17+,18-,19-,20+,21-,23+,24+,25-,26-/m1/s1

AuxInfo 1/1/N:21,19,20,23,22,4,2,3,6,5,7,24,25,8,9,26,11,14,13,10,15,1,12,16,17,18,27,31,32,28,33,29,30,34,35/E:(32,33,34)/F:21,19,20,23,22,4,2,3,6,5,7,24,25,8,9,26,11,14,13,10,15,1,12,16,17,18,27,31,32,28,33,34,29,30,35/E:(33,34)/CRV:35.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s3;;;s2;s8s9;s10;s3;s4s8;s9s12;s6s10s11;s5s13;s7s12s17;s16;s17;;s1;s22;;s24;s13s21s23;s1s24;d1;;;s14;s15;s18;;s25d29d30s34;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s32;s33;s34;/rC:2.1574,6.6598,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0915,1.5061,0;.8679,-.4977,0;2.6037,-.4989,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;4.3477,1.5084,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;.5285,7.2486,0;-.116,8.0132,0;4.0908,4.366,0;1.173,6.484,0;2.4973,7.6003,0;-1.5251,8.1333,0;.0041,9.4223,0;-.5953,-1.6456,0;4.0711,-1.643,0;4.798,-.1827,0;-1.405,9.5425,0;-.7605,8.7778,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5054,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.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;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;.9108,7.5708,0;.1462,6.9264,0;-.4983,7.691,0;.2663,8.3355,0;3.7085,4.0437,0;1.003,6.0138,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;5.2808,-.3128,0;-1.8972,9.4545,0;

Duplicates ChEBI181176

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181176.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181176.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181176.sdf

Formula	C₂₆H₄₅NO₇S
MW	515.7
InChIKey	MEYVIHRQCGHFDC-XHVOUJENNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	10
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
logP	3.9839
PSA	152.54
MR	135.181
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.86541
PM7_Total_Energy_ev	-6233.71079
PM7_Electronic_Energy_ev	-62521.8926
PM7_Dipole_Debye	5.67129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.751
PM7_LUMO_Energy_ev	0.522
PM7_COSMO_Area_square_ang	490.07
PM7_COSMO_Volue_cubic_ang	630.8
PM7_Electron_Affinity_ev	-0.522
PM7_Ionization_Energy_ev	9.751
PM7_Energy_Gap_ev	10.273
PM7_Global_Hardness_ev	5.1365
PM7_Global_Softness_ev	0.19468509685583568
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-1.284125
PM7_Electrophilicity_ev	2.0727742869658328
OPENEYE_Name	2-[[(4~{R})-4-[(3~{R},5~{S},7~{R},8~{S},9~{S},10~{S},13~{R},14~{R},17~{R})-3,7,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
SMILES	C(=O)(CCC(C1CCC2(C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)O)C)NCCS(=O)(=O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)O)C
InChI	1/C26H45NO7S/c1-16(4-5-22(30)27-12-13-35(32,33)34)19-8-11-26(31)23-20(7-10-25(19,26)3)24(2)9-6-18(28)14-17(24)15-21(23)29/h16-21,23,28-29,31H,4-15H2,1-3H3,(H,27,30)(H,32,33,34)/f/h27,32H
InChI_3D	1S/C26H45NO7S/c1-16(4-5-22(30)27-12-13-35(32,33)34)19-8-11-26(31)23-20(7-10-25(19,26)3)24(2)9-6-18(28)14-17(24)15-21(23)29/h16-21,23,28-29,31H,4-15H2,1-3H3,(H,27,30)(H,32,33,34)/t16-,17+,18-,19-,20+,21-,23+,24+,25-,26-/m1/s1
AuxInfo	1/1/N:21,19,20,23,22,4,2,3,6,5,7,24,25,8,9,26,11,14,13,10,15,1,12,16,17,18,27,31,32,28,33,29,30,34,35/E:(32,33,34)/F:21,19,20,23,22,4,2,3,6,5,7,24,25,8,9,26,11,14,13,10,15,1,12,16,17,18,27,31,32,28,33,34,29,30,35/E:(33,34)/CRV:35.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s3;;;s2;s8s9;s10;s3;s4s8;s9s12;s6s10s11;s5s13;s7s12s17;s16;s17;;s1;s22;;s24;s13s21s23;s1s24;d1;;;s14;s15;s18;;s25d29d30s34;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s32;s33;s34;/rC:2.1574,6.6598,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0915,1.5061,0;.8679,-.4977,0;2.6037,-.4989,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;4.3477,1.5084,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;.5285,7.2486,0;-.116,8.0132,0;4.0908,4.366,0;1.173,6.484,0;2.4973,7.6003,0;-1.5251,8.1333,0;.0041,9.4223,0;-.5953,-1.6456,0;4.0711,-1.643,0;4.798,-.1827,0;-1.405,9.5425,0;-.7605,8.7778,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5054,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.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;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;.9108,7.5708,0;.1462,6.9264,0;-.4983,7.691,0;.2663,8.3355,0;3.7085,4.0437,0;1.003,6.0138,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;5.2808,-.3128,0;-1.8972,9.4545,0;
Duplicates	ChEBI181176
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181176.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181176.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181176.sdf