CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181841 (97236)

Formula C₂₆H₄₁NO₆

MW 463.61

InChIKey XZDJHXFLHVJPMG-IGBJZSFZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.7318

PSA 127.09

MR 125.905

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.34108

PM7_Total_Energy_ev -5707.02991

PM7_Electronic_Energy_ev -55556.92626

PM7_Dipole_Debye 5.24905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.933

PM7_LUMO_Energy_ev 0.089

PM7_COSMO_Area_square_ang 459.82

PM7_COSMO_Volue_cubic_ang 584.68

PM7_Electron_Affinity_ev -0.089

PM7_Ionization_Energy_ev 9.933

PM7_Energy_Gap_ev 10.022

PM7_Global_Hardness_ev 5.011

PM7_Global_Softness_ev 0.19956096587507482

PM7_Chemical_Potential_ev -4.922

PM7_Electronigativity_ev 4.922

PM7_Back_Donation_Energy_ev -1.25275

PM7_Electrophilicity_ev 2.4172903612053482

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]acetic acid

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

InChI 1/C26H41NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h4,7,14-19,22-24,28,32-33H,5-6,8-13H2,1-3H3,(H,27,29)(H,30,31)/f/h27,30H

InChI_3D 1S/C26H41NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h4,7,14-19,22-24,28,32-33H,5-6,8-13H2,1-3H3,(H,27,29)(H,30,31)/b7-4+/t14-,15-,16-,17+,18+,19+,22+,23+,24-,25-,26-/m1/s1

AuxInfo 1/1/N:24,23,22,2,7,5,1,8,6,10,9,11,25,26,17,16,12,13,14,3,4,15,18,19,21,20,27,31,28,29,30,32,33/E:(30,31)/F:24,23,22,2,7,5,1,8,6,10,9,11,25,26,17,16,12,13,14,3,4,15,18,19,21,20,27,31,28,30,29,32,33/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s5;;s6;s8;;s5;s6;s11;s12s13;s7;s8s11;s14;s15s18;s10s13s14;s9s12s16;s20;s21;;s4;s2s16s24;s3s25;d3;d4;s4;s17;s18;s19;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s30;s31;s32;s33;/rC:4.6796,5.9949,0;4.8555,5.0105,0;5.4442,6.6394,0;6.7976,8.9128,0;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;4.0908,4.366,0;5.2684,7.6238,0;6.3847,6.2994,0;6.6218,9.8972,0;7.7381,8.5728,0;-.5953,-1.6456,0;3.7278,-1.8401,0;5.1986,.3041,0;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;3.7085,4.0437,0;4.7982,7.7938,0;8.1204,8.8951,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;5.5195,-.0793,0;

Duplicates ChEBI181841

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181841.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181841.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181841.sdf

Formula	C₂₆H₄₁NO₆
MW	463.61
InChIKey	XZDJHXFLHVJPMG-IGBJZSFZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.7318
PSA	127.09
MR	125.905
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.34108
PM7_Total_Energy_ev	-5707.02991
PM7_Electronic_Energy_ev	-55556.92626
PM7_Dipole_Debye	5.24905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.933
PM7_LUMO_Energy_ev	0.089
PM7_COSMO_Area_square_ang	459.82
PM7_COSMO_Volue_cubic_ang	584.68
PM7_Electron_Affinity_ev	-0.089
PM7_Ionization_Energy_ev	9.933
PM7_Energy_Gap_ev	10.022
PM7_Global_Hardness_ev	5.011
PM7_Global_Softness_ev	0.19956096587507482
PM7_Chemical_Potential_ev	-4.922
PM7_Electronigativity_ev	4.922
PM7_Back_Donation_Energy_ev	-1.25275
PM7_Electrophilicity_ev	2.4172903612053482
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]acetic acid
SMILES	C(=CC(C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C)C)C(=O)NCC(=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)NCC(=O)O)C)C)O)C
InChI	1/C26H41NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h4,7,14-19,22-24,28,32-33H,5-6,8-13H2,1-3H3,(H,27,29)(H,30,31)/f/h27,30H
InChI_3D	1S/C26H41NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h4,7,14-19,22-24,28,32-33H,5-6,8-13H2,1-3H3,(H,27,29)(H,30,31)/b7-4+/t14-,15-,16-,17+,18+,19+,22+,23+,24-,25-,26-/m1/s1
AuxInfo	1/1/N:24,23,22,2,7,5,1,8,6,10,9,11,25,26,17,16,12,13,14,3,4,15,18,19,21,20,27,31,28,29,30,32,33/E:(30,31)/F:24,23,22,2,7,5,1,8,6,10,9,11,25,26,17,16,12,13,14,3,4,15,18,19,21,20,27,31,28,30,29,32,33/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s5;;s6;s8;;s5;s6;s11;s12s13;s7;s8s11;s14;s15s18;s10s13s14;s9s12s16;s20;s21;;s4;s2s16s24;s3s25;d3;d4;s4;s17;s18;s19;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s30;s31;s32;s33;/rC:4.6796,5.9949,0;4.8555,5.0105,0;5.4442,6.6394,0;6.7976,8.9128,0;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;4.0908,4.366,0;5.2684,7.6238,0;6.3847,6.2994,0;6.6218,9.8972,0;7.7381,8.5728,0;-.5953,-1.6456,0;3.7278,-1.8401,0;5.1986,.3041,0;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;3.7085,4.0437,0;4.7982,7.7938,0;8.1204,8.8951,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;5.5195,-.0793,0;
Duplicates	ChEBI181841
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181841.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181841.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181841.sdf