CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182390 (97527)

Formula C₂₆H₄₃NO₇S

MW 513.69

InChIKey JZAIXDCPNUAWTQ-XHVOUJENNA-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 3

Chiral_Centers 11

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 1.68

logP 3.6158

PSA 152.54

MR 134.669

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.45319

PM7_Total_Energy_ev -6206.06582

PM7_Electronic_Energy_ev -61406.65436

PM7_Dipole_Debye 5.96956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.885

PM7_LUMO_Energy_ev 0.117

PM7_COSMO_Area_square_ang 489.27

PM7_COSMO_Volue_cubic_ang 628.08

PM7_Electron_Affinity_ev -0.117

PM7_Ionization_Energy_ev 9.885

PM7_Energy_Gap_ev 10.002

PM7_Global_Hardness_ev 5.001

PM7_Global_Softness_ev 0.19996000799840033

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.25025

PM7_Electrophilicity_ev 2.384868626274745

OPENEYE_Name 2-[[(~{E},4~{R})-4-[(3~{R},5~{R},6~{S},7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,6,7-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]pent-2-enoyl]amino]ethanesulfonic acid

SMILES C(=CC(C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C)C)C(=O)NCCS(=O)(=O)O

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

InChI 1/C26H43NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h4,7,15-20,22-24,28,30-31H,5-6,8-14H2,1-3H3,(H,27,29)(H,32,33,34)/f/h27,32H

InChI_3D 1S/C26H43NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h4,7,15-20,22-24,28,30-31H,5-6,8-14H2,1-3H3,(H,27,29)(H,32,33,34)/b7-4+/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1

AuxInfo 1/1/N:23,22,21,2,6,4,1,7,5,9,8,24,25,10,26,16,15,11,12,13,3,14,17,18,20,19,27,31,28,32,33,29,30,34,35/E:(32,33,34)/F:23,22,21,2,6,4,1,7,5,9,8,24,25,10,26,16,15,11,12,13,3,14,17,18,20,19,27,31,28,32,33,34,29,30,35/E:(33,34)/CRV:35.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s4;;s5;s7;;s4;s5;s10;s11s12;s6;s7s10;s13;s14s17;s9s12s13;s8s11s15;s19;s20;;;s24;s2s15s23;s3s24;d3;;;s16;s17;s18;;s25d29d30s34;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s31;s32;s33;s34;/rC:4.6796,5.9949,0;4.8555,5.0105,0;5.4442,6.6394,0;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;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;2.6037,-.4989,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;6.033,8.2683,0;6.7976,8.9128,0;4.0908,4.366,0;5.2684,7.6238,0;6.3847,6.2994,0;8.2067,8.7926,0;6.9178,10.3219,0;-.5953,-1.6456,0;3.7278,-1.8401,0;5.1986,.3041,0;8.3269,10.2017,0;7.5623,9.5572,0;4.2094,6.1648,0;5.3257,4.8405,0;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;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;3.6452,-.4678,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.7108,8.6506,0;6.3553,7.886,0;7.1199,8.5305,0;6.4754,9.2951,0;3.7085,4.0437,0;4.7982,7.7938,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;5.5195,-.0793,0;8.7971,10.0318,0;

Duplicates ChEBI182390

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182390.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182390.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182390.sdf

Formula	C₂₆H₄₃NO₇S
MW	513.69
InChIKey	JZAIXDCPNUAWTQ-XHVOUJENNA-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	3
Chiral_Centers	11
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	1.68
logP	3.6158
PSA	152.54
MR	134.669
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.45319
PM7_Total_Energy_ev	-6206.06582
PM7_Electronic_Energy_ev	-61406.65436
PM7_Dipole_Debye	5.96956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.885
PM7_LUMO_Energy_ev	0.117
PM7_COSMO_Area_square_ang	489.27
PM7_COSMO_Volue_cubic_ang	628.08
PM7_Electron_Affinity_ev	-0.117
PM7_Ionization_Energy_ev	9.885
PM7_Energy_Gap_ev	10.002
PM7_Global_Hardness_ev	5.001
PM7_Global_Softness_ev	0.19996000799840033
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.25025
PM7_Electrophilicity_ev	2.384868626274745
OPENEYE_Name	2-[[(~{E},4~{R})-4-[(3~{R},5~{R},6~{S},7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,6,7-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]pent-2-enoyl]amino]ethanesulfonic acid
SMILES	C(=CC(C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C)C)C(=O)NCCS(=O)(=O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)[C@H](O)[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/C(=O)NCCS(=O)(=O)O)C)C)O)C
InChI	1/C26H43NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h4,7,15-20,22-24,28,30-31H,5-6,8-14H2,1-3H3,(H,27,29)(H,32,33,34)/f/h27,32H
InChI_3D	1S/C26H43NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h4,7,15-20,22-24,28,30-31H,5-6,8-14H2,1-3H3,(H,27,29)(H,32,33,34)/b7-4+/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1
AuxInfo	1/1/N:23,22,21,2,6,4,1,7,5,9,8,24,25,10,26,16,15,11,12,13,3,14,17,18,20,19,27,31,28,32,33,29,30,34,35/E:(32,33,34)/F:23,22,21,2,6,4,1,7,5,9,8,24,25,10,26,16,15,11,12,13,3,14,17,18,20,19,27,31,28,32,33,34,29,30,35/E:(33,34)/CRV:35.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s4;;s5;s7;;s4;s5;s10;s11s12;s6;s7s10;s13;s14s17;s9s12s13;s8s11s15;s19;s20;;;s24;s2s15s23;s3s24;d3;;;s16;s17;s18;;s25d29d30s34;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s31;s32;s33;s34;/rC:4.6796,5.9949,0;4.8555,5.0105,0;5.4442,6.6394,0;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;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;2.6037,-.4989,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;6.033,8.2683,0;6.7976,8.9128,0;4.0908,4.366,0;5.2684,7.6238,0;6.3847,6.2994,0;8.2067,8.7926,0;6.9178,10.3219,0;-.5953,-1.6456,0;3.7278,-1.8401,0;5.1986,.3041,0;8.3269,10.2017,0;7.5623,9.5572,0;4.2094,6.1648,0;5.3257,4.8405,0;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;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;3.6452,-.4678,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.7108,8.6506,0;6.3553,7.886,0;7.1199,8.5305,0;6.4754,9.2951,0;3.7085,4.0437,0;4.7982,7.7938,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;5.5195,-.0793,0;8.7971,10.0318,0;
Duplicates	ChEBI182390
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182390.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182390.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182390.sdf