CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9347 (4237)

Formula C₂₆H₄₃NO₇S

MW 513.69

InChIKey FHXBAFXQVZOILS-JAHDNQKTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.49

logP 5.9221

PSA 138.38

MR 134.514

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -362.73321

PM7_Total_Energy_ev -6206.92699

PM7_Electronic_Energy_ev -59944.92485

PM7_Dipole_Debye 5.82834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.169

PM7_LUMO_Energy_ev -0.045

PM7_COSMO_Area_square_ang 501.99

PM7_COSMO_Volue_cubic_ang 629.7

PM7_Electron_Affinity_ev 0.045

PM7_Ionization_Energy_ev 10.169

PM7_Energy_Gap_ev 10.124

PM7_Global_Hardness_ev 5.062

PM7_Global_Softness_ev 0.19755037534571315

PM7_Chemical_Potential_ev -5.107

PM7_Electronigativity_ev 5.107

PM7_Back_Donation_Energy_ev -1.2655

PM7_Electrophilicity_ev 2.5762000197550377

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

SMILES C(=O)(CCC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C)C)NCC(=O)O

Canonical_SMILES O=C(NCC(=O)O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)O)C

InChI 1/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/f/h27,29,31H

InChI_3D 1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1

AuxInfo 1/1/N:22,20,21,25,3,4,7,5,23,8,6,10,9,11,24,26,12,17,13,16,14,15,1,2,18,19,27,28,29,32,30,31,33,34,35/E:(29,30)(31,32,33)/F:22,20,21,25,3,4,7,5,23,8,6,10,9,11,24,26,12,17,13,16,14,15,1,2,18,19,27,28,32,29,33,30,31,34,35/E:(32,33)/CRV:35.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;;s6;s8;;s3s11;s4;s5s13;s6s13;s7;s8s11;s10s12s15;s9s14s16;s18;s19;;s1;s2;s23;s16s22s25;s1s24;d1;d2;;;s2;;s17;d30d31s33s34;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s32;s33;/rC:6.3847,6.2994,0;7.7381,8.5728,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;6.9735,7.9283,0;4.8555,5.0105,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;8.6785,8.2329,0;.0048,-2.9262,0;-1.8759,-2.2458,0;7.5623,9.5573,0;-1.2757,-3.5263,0;-.5953,-1.6456,0;-.9355,-2.586,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;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;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;7.2957,7.546,0;6.6512,8.3107,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;5.7386,7.4538,0;7.9446,9.8795,0;-.9536,-3.9087,0;

Duplicates ChEBI9347

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9347.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9347.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9347.sdf

Formula	C₂₆H₄₃NO₇S
MW	513.69
InChIKey	FHXBAFXQVZOILS-JAHDNQKTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.49
logP	5.9221
PSA	138.38
MR	134.514
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-362.73321
PM7_Total_Energy_ev	-6206.92699
PM7_Electronic_Energy_ev	-59944.92485
PM7_Dipole_Debye	5.82834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.169
PM7_LUMO_Energy_ev	-0.045
PM7_COSMO_Area_square_ang	501.99
PM7_COSMO_Volue_cubic_ang	629.7
PM7_Electron_Affinity_ev	0.045
PM7_Ionization_Energy_ev	10.169
PM7_Energy_Gap_ev	10.124
PM7_Global_Hardness_ev	5.062
PM7_Global_Softness_ev	0.19755037534571315
PM7_Chemical_Potential_ev	-5.107
PM7_Electronigativity_ev	5.107
PM7_Back_Donation_Energy_ev	-1.2655
PM7_Electrophilicity_ev	2.5762000197550377
OPENEYE_Name	2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
SMILES	C(=O)(CCC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C)C)NCC(=O)O
Canonical_SMILES	O=C(NCC(=O)O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)O)C
InChI	1/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/f/h27,29,31H
InChI_3D	1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1
AuxInfo	1/1/N:22,20,21,25,3,4,7,5,23,8,6,10,9,11,24,26,12,17,13,16,14,15,1,2,18,19,27,28,29,32,30,31,33,34,35/E:(29,30)(31,32,33)/F:22,20,21,25,3,4,7,5,23,8,6,10,9,11,24,26,12,17,13,16,14,15,1,2,18,19,27,28,32,29,33,30,31,34,35/E:(32,33)/CRV:35.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;;s6;s8;;s3s11;s4;s5s13;s6s13;s7;s8s11;s10s12s15;s9s14s16;s18;s19;;s1;s2;s23;s16s22s25;s1s24;d1;d2;;;s2;;s17;d30d31s33s34;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s32;s33;/rC:6.3847,6.2994,0;7.7381,8.5728,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;6.9735,7.9283,0;4.8555,5.0105,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;8.6785,8.2329,0;.0048,-2.9262,0;-1.8759,-2.2458,0;7.5623,9.5573,0;-1.2757,-3.5263,0;-.5953,-1.6456,0;-.9355,-2.586,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;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;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;7.2957,7.546,0;6.6512,8.3107,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;5.7386,7.4538,0;7.9446,9.8795,0;-.9536,-3.9087,0;
Duplicates	ChEBI9347
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9347.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9347.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9347.sdf