CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183128_s0 (97982)

Formula C₃₈H₆₅NO₉

MW 679.93

InChIKey RNKLRQYEPYNQHD-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 117

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 3.13

logP 4.0943

PSA 157.94

MR 185.282

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -463.16084

PM7_Total_Energy_ev -8390.79406

PM7_Electronic_Energy_ev -109134.54203

PM7_Dipole_Debye 8.95581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev 0.899

PM7_COSMO_Area_square_ang 616.39

PM7_COSMO_Volue_cubic_ang 874.08

PM7_Electron_Affinity_ev -0.899

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 10.09

PM7_Global_Hardness_ev 5.045

PM7_Global_Softness_ev 0.19821605550049554

PM7_Chemical_Potential_ev -4.146

PM7_Electronigativity_ev 4.146

PM7_Back_Donation_Energy_ev -1.26125

PM7_Electrophilicity_ev 1.703599207135778

OPENEYE_Name ~{N}-[(2~{R},3~{S},4~{R},5~{R},6~{S})-2-[[(3~{S},5~{R},6~{S},7~{R},9~{R},10~{S},13~{R},16~{R},17~{R})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-hexyl]-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-3-yl]acetamide

SMILES C12=C3C(CCC1(C(C(C2)OC4C(C(C(C(O4)CO)OC)O)NC(=O)C)C(C)CCC(CC)C(C)C)C)C5(CCC(CC5C(C3O)O)O)C

Canonical_SMILES CC[C@@H](C(C)C)CC[C@H]([C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2NC(=O)C)O)OC)CC2=C3[C@H](CC[C@]12C)[C@]1(C)CC[C@@H](C[C@H]1[C@@H]([C@@H]3O)O)O)C

InChI 1/C38H65NO9/c1-9-22(19(2)3)11-10-20(4)30-27(47-36-31(39-21(5)41)34(45)35(46-8)28(18-40)48-36)17-25-29-24(13-15-38(25,30)7)37(6)14-12-23(42)16-26(37)32(43)33(29)44/h19-20,22-24,26-28,30-36,40,42-45H,9-18H2,1-8H3,(H,39,41)/f/h39H

InChI_3D 1S/C38H65NO9/c1-9-22(19(2)3)11-10-20(4)30-27(47-36-31(39-21(5)41)34(45)35(46-8)28(18-40)48-36)17-25-29-24(13-15-38(25,30)7)37(6)14-12-23(42)16-26(37)32(43)33(29)44/h19-20,22-24,26-28,30-36,40,42-45H,9-18H2,1-8H3,(H,39,41)/t20-,22-,23+,24+,26+,27-,28+,30+,31+,32+,33-,34-,35+,36-,37+,38+/m1/s1

AuxInfo 1/1/N:27,29,30,28,24,26,25,31,33,34,35,6,5,8,7,9,4,32,37,36,3,38,16,10,1,12,15,20,2,13,14,17,11,18,19,21,23,22,39,46,40,43,44,42,45,48,47,41/E:(2,3)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s5;s6;;s2s5;s2;s9;;;s4s13;s6s9;s11s12;s14;s18;s19;s14;s1s7s13;s8s10s12;s3;s22;s23;;;;;;s20;s27;;s34;s13s28s34;s29s30;s33s35s37;s3s14;d3;s20s21;s11;s16;s17;s18;s32;s15s21;s19s31;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s42;s43;s44;s45;s46;/rC:-4.5882,2.1477,0;-5.4614,2.6465,0;-.8186,-1.9129,0;-3.7086,.642,0;-4.6009,4.1697,0;-7.2199,5.6448,0;-3.7223,3.6673,0;-6.343,5.1527,0;-8.0782,4.1359,0;-5.4677,3.6566,0;-6.3289,2.1395,0;-7.2094,3.6376,0;-2.8368,2.1644,0;-.8675,.4975,0;-2.8364,1.1515,0;-8.0876,5.1364,0;-7.2017,2.6377,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.7161,2.6572,0;-6.3424,4.1471,0;-1.1588,-2.8533,0;-3.7072,1.6572,0;-6.3323,3.1471,0;-2.5273,6.0331,0;-1.9186,4.7566,0;.6344,5.974,0;.0257,7.2505,0;2.8375,.8429,0;1.4725,3.1448,0;-1.5847,5.6992,0;-1.3099,3.4801,0;-.976,4.4227,0;-2.2525,3.814,0;-.3082,6.3079,0;-.6421,5.3653,0;-1.4629,-1.1481,0;.1659,-1.7374,0;0,2.0104,0;-5.6822,1.3768,0;-9.8084,4.8181,0;-7.7907,.9898,0;1.1236,-1.3417,0;1.8182,4.0831,0;-1.852,1.3271,0;1.8525,.6702,0;-3.4564,.2103,0;-4.1403,.3898,0;-4.9256,4.5499,0;-4.282,4.5548,0;-7.5445,6.0251,0;-6.9025,6.0311,0;-3.5536,4.138,0;-3.2294,3.5832,0;-6.1759,5.6239,0;-5.8502,5.0681,0;-8.2469,3.6653,0;-8.5712,4.2192,0;-5.0326,3.4103,0;-6.6484,1.7548,0;-7.212,4.1376,0;-2.344,2.0798,0;-1.36,.5838,0;-2.6638,.6823,0;-8.262,5.605,0;-7.6947,2.7212,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-4.2071,1.6528,0;-3.2072,1.6617,0;-3.7027,1.1573,0;-6.8323,3.1421,0;-5.8323,3.1522,0;-6.3273,2.6472,0;-2.6943,5.5618,0;-2.3604,6.5044,0;-2.9986,6.2,0;-2.3899,4.9235,0;-1.7517,5.2279,0;-1.4473,4.5896,0;.8014,6.4453,0;1.1057,5.807,0;.4675,5.5027,0;-.4456,7.4174,0;.497,7.0835,0;.1927,7.7218,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.7517,5.2279,0;-1.4178,6.1705,0;-1.4768,3.0088,0;-.8386,3.3131,0;-1.4473,4.5896,0;-.5047,4.2557,0;-2.7238,3.9809,0;-.7795,6.4748,0;-.1708,5.1983,0;-1.9551,-1.2359,0;-5.8508,.906,0;-10.133,5.1984,0;-8.2826,.9001,0;1.6161,-1.2553,0;2.311,4.168,0;

Duplicates ChEBI183128_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183128_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183128_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183128_s0.sdf

Formula	C₃₈H₆₅NO₉
MW	679.93
InChIKey	RNKLRQYEPYNQHD-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	117
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	3.13
logP	4.0943
PSA	157.94
MR	185.282
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-463.16084
PM7_Total_Energy_ev	-8390.79406
PM7_Electronic_Energy_ev	-109134.54203
PM7_Dipole_Debye	8.95581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	0.899
PM7_COSMO_Area_square_ang	616.39
PM7_COSMO_Volue_cubic_ang	874.08
PM7_Electron_Affinity_ev	-0.899
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	10.09
PM7_Global_Hardness_ev	5.045
PM7_Global_Softness_ev	0.19821605550049554
PM7_Chemical_Potential_ev	-4.146
PM7_Electronigativity_ev	4.146
PM7_Back_Donation_Energy_ev	-1.26125
PM7_Electrophilicity_ev	1.703599207135778
OPENEYE_Name	~{N}-[(2~{R},3~{S},4~{R},5~{R},6~{S})-2-[[(3~{S},5~{R},6~{S},7~{R},9~{R},10~{S},13~{R},16~{R},17~{R})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-hexyl]-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-3-yl]acetamide
SMILES	C12=C3C(CCC1(C(C(C2)OC4C(C(C(C(O4)CO)OC)O)NC(=O)C)C(C)CCC(CC)C(C)C)C)C5(CCC(CC5C(C3O)O)O)C
Canonical_SMILES	CC[C@@H](C(C)C)CC[C@H]([C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2NC(=O)C)O)OC)CC2=C3[C@H](CC[C@]12C)[C@]1(C)CC[C@@H](C[C@H]1[C@@H]([C@@H]3O)O)O)C
InChI	1/C38H65NO9/c1-9-22(19(2)3)11-10-20(4)30-27(47-36-31(39-21(5)41)34(45)35(46-8)28(18-40)48-36)17-25-29-24(13-15-38(25,30)7)37(6)14-12-23(42)16-26(37)32(43)33(29)44/h19-20,22-24,26-28,30-36,40,42-45H,9-18H2,1-8H3,(H,39,41)/f/h39H
InChI_3D	1S/C38H65NO9/c1-9-22(19(2)3)11-10-20(4)30-27(47-36-31(39-21(5)41)34(45)35(46-8)28(18-40)48-36)17-25-29-24(13-15-38(25,30)7)37(6)14-12-23(42)16-26(37)32(43)33(29)44/h19-20,22-24,26-28,30-36,40,42-45H,9-18H2,1-8H3,(H,39,41)/t20-,22-,23+,24+,26+,27-,28+,30+,31+,32+,33-,34-,35+,36-,37+,38+/m1/s1
AuxInfo	1/1/N:27,29,30,28,24,26,25,31,33,34,35,6,5,8,7,9,4,32,37,36,3,38,16,10,1,12,15,20,2,13,14,17,11,18,19,21,23,22,39,46,40,43,44,42,45,48,47,41/E:(2,3)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s5;s6;;s2s5;s2;s9;;;s4s13;s6s9;s11s12;s14;s18;s19;s14;s1s7s13;s8s10s12;s3;s22;s23;;;;;;s20;s27;;s34;s13s28s34;s29s30;s33s35s37;s3s14;d3;s20s21;s11;s16;s17;s18;s32;s15s21;s19s31;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s42;s43;s44;s45;s46;/rC:-4.5882,2.1477,0;-5.4614,2.6465,0;-.8186,-1.9129,0;-3.7086,.642,0;-4.6009,4.1697,0;-7.2199,5.6448,0;-3.7223,3.6673,0;-6.343,5.1527,0;-8.0782,4.1359,0;-5.4677,3.6566,0;-6.3289,2.1395,0;-7.2094,3.6376,0;-2.8368,2.1644,0;-.8675,.4975,0;-2.8364,1.1515,0;-8.0876,5.1364,0;-7.2017,2.6377,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.7161,2.6572,0;-6.3424,4.1471,0;-1.1588,-2.8533,0;-3.7072,1.6572,0;-6.3323,3.1471,0;-2.5273,6.0331,0;-1.9186,4.7566,0;.6344,5.974,0;.0257,7.2505,0;2.8375,.8429,0;1.4725,3.1448,0;-1.5847,5.6992,0;-1.3099,3.4801,0;-.976,4.4227,0;-2.2525,3.814,0;-.3082,6.3079,0;-.6421,5.3653,0;-1.4629,-1.1481,0;.1659,-1.7374,0;0,2.0104,0;-5.6822,1.3768,0;-9.8084,4.8181,0;-7.7907,.9898,0;1.1236,-1.3417,0;1.8182,4.0831,0;-1.852,1.3271,0;1.8525,.6702,0;-3.4564,.2103,0;-4.1403,.3898,0;-4.9256,4.5499,0;-4.282,4.5548,0;-7.5445,6.0251,0;-6.9025,6.0311,0;-3.5536,4.138,0;-3.2294,3.5832,0;-6.1759,5.6239,0;-5.8502,5.0681,0;-8.2469,3.6653,0;-8.5712,4.2192,0;-5.0326,3.4103,0;-6.6484,1.7548,0;-7.212,4.1376,0;-2.344,2.0798,0;-1.36,.5838,0;-2.6638,.6823,0;-8.262,5.605,0;-7.6947,2.7212,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-4.2071,1.6528,0;-3.2072,1.6617,0;-3.7027,1.1573,0;-6.8323,3.1421,0;-5.8323,3.1522,0;-6.3273,2.6472,0;-2.6943,5.5618,0;-2.3604,6.5044,0;-2.9986,6.2,0;-2.3899,4.9235,0;-1.7517,5.2279,0;-1.4473,4.5896,0;.8014,6.4453,0;1.1057,5.807,0;.4675,5.5027,0;-.4456,7.4174,0;.497,7.0835,0;.1927,7.7218,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.7517,5.2279,0;-1.4178,6.1705,0;-1.4768,3.0088,0;-.8386,3.3131,0;-1.4473,4.5896,0;-.5047,4.2557,0;-2.7238,3.9809,0;-.7795,6.4748,0;-.1708,5.1983,0;-1.9551,-1.2359,0;-5.8508,.906,0;-10.133,5.1984,0;-8.2826,.9001,0;1.6161,-1.2553,0;2.311,4.168,0;
Duplicates	ChEBI183128_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183128_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183128_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183128_s0.sdf