CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02691 (2969)

Formula C₂₆H₄₂NO₆

MW 464.62

InChIKey RFDAIACWWDREDC-HTDRXIJLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 76

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.9558

PSA 127.09

MR 126.379

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.9

PM7_Total_Energy_ev -5722.94505

PM7_Electronic_Energy_ev -55908.11809

PM7_Dipole_Debye 45.92077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.084

PM7_LUMO_Energy_ev 3.973

PM7_COSMO_Area_square_ang 461.49

PM7_COSMO_Volue_cubic_ang 588.01

PM7_Electron_Affinity_ev -3.973

PM7_Ionization_Energy_ev 5.084

PM7_Energy_Gap_ev 9.057

PM7_Global_Hardness_ev 4.5285

PM7_Global_Softness_ev 0.2208236722976703

PM7_Chemical_Potential_ev -0.5555

PM7_Electronigativity_ev 0.5555

PM7_Back_Donation_Energy_ev -1.132125

PM7_Electrophilicity_ev 0.03407091200176659

OPENEYE_Name 2-[[(4~{R})-4-[(3~{R},5~{S},7~{R},8~{R},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]pentanoyl]amino]acetate

SMILES C(=O)(CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)NCC(=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](CCC(=O)NCC(=O)O)C)C)O)C

InChI 1/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-1/fC26H42NO6/h27H/q-1

InChI_3D 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1

AuxInfo 1/1/N:22,20,21,25,4,3,23,5,6,7,8,9,24,26,11,15,14,10,12,16,17,1,2,13,18,19,27,31,32,33,29,28,30/E:(32,33)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;;s3;s7s8;s9;s10s12;s4;s5s7;s8s13;s9;s6s11s12;s10s14s17;s18;s19;;s1;s2;s23;s14s22s25;s1s24;s2;d1;d2;s15;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s32;s33;/rC:2.1574,6.6598,0;-.116,8.0132,0;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;4.8555,5.0105,0;2.8019,5.8952,0;.5285,7.2486,0;3.4464,5.1306,0;4.0908,4.366,0;1.173,6.484,0;-1.1004,7.8374,0;2.4973,7.6003,0;.2239,8.9537,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;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;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;.9108,7.5708,0;.1462,6.9264,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;1.003,6.0138,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates DB02691;DB08858_m1_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02691.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02691.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02691.sdf

Formula	C₂₆H₄₂NO₆
MW	464.62
InChIKey	RFDAIACWWDREDC-HTDRXIJLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	76
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.9558
PSA	127.09
MR	126.379
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.9
PM7_Total_Energy_ev	-5722.94505
PM7_Electronic_Energy_ev	-55908.11809
PM7_Dipole_Debye	45.92077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.084
PM7_LUMO_Energy_ev	3.973
PM7_COSMO_Area_square_ang	461.49
PM7_COSMO_Volue_cubic_ang	588.01
PM7_Electron_Affinity_ev	-3.973
PM7_Ionization_Energy_ev	5.084
PM7_Energy_Gap_ev	9.057
PM7_Global_Hardness_ev	4.5285
PM7_Global_Softness_ev	0.2208236722976703
PM7_Chemical_Potential_ev	-0.5555
PM7_Electronigativity_ev	0.5555
PM7_Back_Donation_Energy_ev	-1.132125
PM7_Electrophilicity_ev	0.03407091200176659
OPENEYE_Name	2-[[(4~{R})-4-[(3~{R},5~{S},7~{R},8~{R},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]pentanoyl]amino]acetate
SMILES	C(=O)(CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)NCC(=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](CCC(=O)NCC(=O)O)C)C)O)C
InChI	1/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-1/fC26H42NO6/h27H/q-1
InChI_3D	1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
AuxInfo	1/1/N:22,20,21,25,4,3,23,5,6,7,8,9,24,26,11,15,14,10,12,16,17,1,2,13,18,19,27,31,32,33,29,28,30/E:(32,33)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;;s3;s7s8;s9;s10s12;s4;s5s7;s8s13;s9;s6s11s12;s10s14s17;s18;s19;;s1;s2;s23;s14s22s25;s1s24;s2;d1;d2;s15;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s32;s33;/rC:2.1574,6.6598,0;-.116,8.0132,0;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;4.8555,5.0105,0;2.8019,5.8952,0;.5285,7.2486,0;3.4464,5.1306,0;4.0908,4.366,0;1.173,6.484,0;-1.1004,7.8374,0;2.4973,7.6003,0;.2239,8.9537,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;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;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;.9108,7.5708,0;.1462,6.9264,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;1.003,6.0138,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	DB02691;DB08858_m1_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02691.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02691.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02691.sdf