CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199455 (2542419)

Formula C₃₁H₄₇NO₅

MW 513.72

InChIKey MLRPKLMKFMLWSO-OKPOJWAQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.21

logP 4.777

PSA 110.02

MR 146.31

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.99558

PM7_Total_Energy_ev -6106.9634

PM7_Electronic_Energy_ev -68055.22554

PM7_Dipole_Debye 6.39948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.352

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 475

PM7_COSMO_Volue_cubic_ang 670.25

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 9.352

PM7_Energy_Gap_ev 9.196

PM7_Global_Hardness_ev 4.598

PM7_Global_Softness_ev 0.21748586341887777

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -1.1495

PM7_Electrophilicity_ev 2.4576463679860807

OPENEYE_Name (4~{R})-~{N}-[(2-hydroxyphenyl)methyl]-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]pentanamide

SMILES c1ccc(c(c1)CNC(=O)CCC(C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)O)C)O)O)C)C)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)NCc1ccccc1O)C)C)O)C

InChI 1/C31H47NO5/c1-18(8-11-28(37)32-17-19-6-4-5-7-25(19)34)22-9-10-23-29-24(16-27(36)31(22,23)3)30(2)13-12-21(33)14-20(30)15-26(29)35/h4-7,18,20-24,26-27,29,33-36H,8-17H2,1-3H3,(H,32,37)/f/h32H

InChI_3D 1S/C31H47NO5/c1-18(8-11-28(37)32-17-19-6-4-5-7-25(19)34)22-9-10-23-29-24(16-27(36)31(22,23)3)30(2)13-12-21(33)14-20(30)15-26(29)35/h4-7,18,20-24,26-27,29,33-36H,8-17H2,1-3H3,(H,32,37)/t18-,20+,21-,22-,23+,24+,26-,27+,29+,30+,31-/m1/s1

AuxInfo 1/1/N:27,25,26,1,2,3,4,30,9,8,29,10,11,12,13,14,28,31,5,16,20,19,15,17,6,21,22,7,18,23,24,32,35,34,36,37,33/F:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;;;;s8;s12s13;s14;s15s17;s9;s10s12;s13s18;s14;s11s16s17;s15s19s22;s23;s24;;s5;s7;s29;s19s27s30;s7s28;d7;s6;s20;s21;s22;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s36;s37;/rC:-1.7496,8.5982,0;-1.4151,9.5406,0;-1.105,7.8336,0;-.4261,9.7203,0;-.116,8.0132,0;.2285,8.9575,0;2.1574,6.6598,0;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;.5285,7.2486,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.173,6.484,0;2.4973,7.6003,0;1.2124,9.1362,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;-2.2415,8.5088,0;-1.7391,9.9215,0;-1.2743,7.3631,0;-.2589,10.1915,0;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;.9108,7.5708,0;.1462,6.9264,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;1.003,6.0138,0;1.3809,9.607,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates CHEMBL5199455

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199455.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199455.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199455.sdf

Formula	C₃₁H₄₇NO₅
MW	513.72
InChIKey	MLRPKLMKFMLWSO-OKPOJWAQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.21
logP	4.777
PSA	110.02
MR	146.31
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.99558
PM7_Total_Energy_ev	-6106.9634
PM7_Electronic_Energy_ev	-68055.22554
PM7_Dipole_Debye	6.39948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.352
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	475
PM7_COSMO_Volue_cubic_ang	670.25
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	9.352
PM7_Energy_Gap_ev	9.196
PM7_Global_Hardness_ev	4.598
PM7_Global_Softness_ev	0.21748586341887777
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-1.1495
PM7_Electrophilicity_ev	2.4576463679860807
OPENEYE_Name	(4~{R})-~{N}-[(2-hydroxyphenyl)methyl]-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]pentanamide
SMILES	c1ccc(c(c1)CNC(=O)CCC(C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)O)C)O)O)C)C)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)NCc1ccccc1O)C)C)O)C
InChI	1/C31H47NO5/c1-18(8-11-28(37)32-17-19-6-4-5-7-25(19)34)22-9-10-23-29-24(16-27(36)31(22,23)3)30(2)13-12-21(33)14-20(30)15-26(29)35/h4-7,18,20-24,26-27,29,33-36H,8-17H2,1-3H3,(H,32,37)/f/h32H
InChI_3D	1S/C31H47NO5/c1-18(8-11-28(37)32-17-19-6-4-5-7-25(19)34)22-9-10-23-29-24(16-27(36)31(22,23)3)30(2)13-12-21(33)14-20(30)15-26(29)35/h4-7,18,20-24,26-27,29,33-36H,8-17H2,1-3H3,(H,32,37)/t18-,20+,21-,22-,23+,24+,26-,27+,29+,30+,31-/m1/s1
AuxInfo	1/1/N:27,25,26,1,2,3,4,30,9,8,29,10,11,12,13,14,28,31,5,16,20,19,15,17,6,21,22,7,18,23,24,32,35,34,36,37,33/F:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;;;;s8;s12s13;s14;s15s17;s9;s10s12;s13s18;s14;s11s16s17;s15s19s22;s23;s24;;s5;s7;s29;s19s27s30;s7s28;d7;s6;s20;s21;s22;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s36;s37;/rC:-1.7496,8.5982,0;-1.4151,9.5406,0;-1.105,7.8336,0;-.4261,9.7203,0;-.116,8.0132,0;.2285,8.9575,0;2.1574,6.6598,0;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;.5285,7.2486,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.173,6.484,0;2.4973,7.6003,0;1.2124,9.1362,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;-2.2415,8.5088,0;-1.7391,9.9215,0;-1.2743,7.3631,0;-.2589,10.1915,0;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;.9108,7.5708,0;.1462,6.9264,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;1.003,6.0138,0;1.3809,9.607,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	CHEMBL5199455
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199455.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199455.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199455.sdf