CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182884 (97813)

Formula C₂₈H₄₇NO₅

MW 477.68

InChIKey HQPHGZUTNNVZLH-TVBGBDJRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.6211

PSA 106.86

MR 134.571

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.2932

PM7_Total_Energy_ev -5739.3161

PM7_Electronic_Energy_ev -59486.10966

PM7_Dipole_Debye 4.96524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.938

PM7_LUMO_Energy_ev 0.618

PM7_COSMO_Area_square_ang 474.9

PM7_COSMO_Volue_cubic_ang 622.07

PM7_Electron_Affinity_ev -0.618

PM7_Ionization_Energy_ev 9.938

PM7_Energy_Gap_ev 10.556

PM7_Global_Hardness_ev 5.278

PM7_Global_Softness_ev 0.189465706707086

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -1.3195

PM7_Electrophilicity_ev 2.0571807502841986

OPENEYE_Name 2-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,7-dihydroxy-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]-2,2-dimethyl-pentanoyl]amino]acetic acid

SMILES C(=O)(C(C)(C)CC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC(C(=O)NCC(=O)O)(C)C)C)C)O)C

InChI 1/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/f/h29,32H

InChI_3D 1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1

AuxInfo 1/1/N:22,23,24,20,21,5,3,6,4,8,7,9,10,26,25,27,13,16,15,11,12,17,2,14,1,28,18,19,29,33,34,31,32,30/E:(2,3)(32,33)/F:22,23,24,20,21,5,3,6,4,8,7,9,10,26,25,27,13,16,15,11,12,17,2,14,1,28,18,19,29,33,34,32,31,30/E:(2,3)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4;s6;;;s3;s4;s9s10;s11s12;s5;s6s9;s10s14;s8s12s13;s7s11s15;s18;s19;;;;s2;;s15s22s26;s1s23s24s26;s1s25;d1;d2;s2;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;s32;s33;s34;/rC:6.3847,6.2994,0;8.8544,7.2485,0;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;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;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;4.9756,6.4196,0;6.2646,4.8903,0;8.0898,6.604,0;4.8555,5.0105,0;4.0908,4.366,0;5.6201,5.6549,0;7.3251,5.9595,0;6.2089,7.2839,0;8.6785,8.2329,0;9.7948,6.9085,0;-.5953,-1.6456,0;4.0711,-1.643,0;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;2.9249,-.8821,0;2.2824,-.882,0;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;3.9673,.0885,0;.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;5.3579,6.7418,0;4.5933,6.0973,0;4.6534,6.8019,0;5.8823,4.5681,0;6.6469,5.2126,0;6.5868,4.508,0;7.7675,6.9863,0;8.412,6.2217,0;4.5332,5.3928,0;5.1777,4.6282,0;3.7085,4.0437,0;7.4131,5.4673,0;10.1771,7.2308,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;

Duplicates ChEBI182884

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182884.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182884.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182884.sdf

Formula	C₂₈H₄₇NO₅
MW	477.68
InChIKey	HQPHGZUTNNVZLH-TVBGBDJRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.6211
PSA	106.86
MR	134.571
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.2932
PM7_Total_Energy_ev	-5739.3161
PM7_Electronic_Energy_ev	-59486.10966
PM7_Dipole_Debye	4.96524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.938
PM7_LUMO_Energy_ev	0.618
PM7_COSMO_Area_square_ang	474.9
PM7_COSMO_Volue_cubic_ang	622.07
PM7_Electron_Affinity_ev	-0.618
PM7_Ionization_Energy_ev	9.938
PM7_Energy_Gap_ev	10.556
PM7_Global_Hardness_ev	5.278
PM7_Global_Softness_ev	0.189465706707086
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-1.3195
PM7_Electrophilicity_ev	2.0571807502841986
OPENEYE_Name	2-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,7-dihydroxy-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]-2,2-dimethyl-pentanoyl]amino]acetic acid
SMILES	C(=O)(C(C)(C)CC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC(C(=O)NCC(=O)O)(C)C)C)C)O)C
InChI	1/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/f/h29,32H
InChI_3D	1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1
AuxInfo	1/1/N:22,23,24,20,21,5,3,6,4,8,7,9,10,26,25,27,13,16,15,11,12,17,2,14,1,28,18,19,29,33,34,31,32,30/E:(2,3)(32,33)/F:22,23,24,20,21,5,3,6,4,8,7,9,10,26,25,27,13,16,15,11,12,17,2,14,1,28,18,19,29,33,34,32,31,30/E:(2,3)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4;s6;;;s3;s4;s9s10;s11s12;s5;s6s9;s10s14;s8s12s13;s7s11s15;s18;s19;;;;s2;;s15s22s26;s1s23s24s26;s1s25;d1;d2;s2;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;s32;s33;s34;/rC:6.3847,6.2994,0;8.8544,7.2485,0;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;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;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;4.9756,6.4196,0;6.2646,4.8903,0;8.0898,6.604,0;4.8555,5.0105,0;4.0908,4.366,0;5.6201,5.6549,0;7.3251,5.9595,0;6.2089,7.2839,0;8.6785,8.2329,0;9.7948,6.9085,0;-.5953,-1.6456,0;4.0711,-1.643,0;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;2.9249,-.8821,0;2.2824,-.882,0;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;3.9673,.0885,0;.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;5.3579,6.7418,0;4.5933,6.0973,0;4.6534,6.8019,0;5.8823,4.5681,0;6.6469,5.2126,0;6.5868,4.508,0;7.7675,6.9863,0;8.412,6.2217,0;4.5332,5.3928,0;5.1777,4.6282,0;3.7085,4.0437,0;7.4131,5.4673,0;10.1771,7.2308,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;
Duplicates	ChEBI182884
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182884.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182884.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182884.sdf