CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183538_s0 (98351)

Formula C₃₀H₄₈O₅

MW 488.71

InChIKey NAETYGPWGSNZTO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 5.0043

PSA 94.83

MR 140.277

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.14532

PM7_Total_Energy_ev -5810.98523

PM7_Electronic_Energy_ev -62668.69468

PM7_Dipole_Debye 3.22406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev -0.041

PM7_COSMO_Area_square_ang 471.78

PM7_COSMO_Volue_cubic_ang 641.73

PM7_Electron_Affinity_ev 0.041

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 9.599

PM7_Global_Hardness_ev 4.7995

PM7_Global_Softness_ev 0.20835503698301908

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -1.199875

PM7_Electrophilicity_ev 2.440925122408584

OPENEYE_Name (5~{S},10~{S},13~{S},14~{S},17~{S})-4,4,10,13,14-pentamethyl-17-[(1~{R},4~{R},5~{S})-4,5,6-trihydroxy-1,5-dimethyl-hexyl]-2,5,6,11,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-dione

SMILES C12=C(CCC3(C1(CCC3C(C)CCC(C(C)(CO)O)O)C)C)C4(CCC(=O)C(C4CC2=O)(C)C)C

Canonical_SMILES OC[C@@]([C@@H](CC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2C(=O)C[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)O)(O)C

InChI 1/C30H48O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22,24,31,34-35H,8-17H2,1-7H3

InChI_3D 1S/C30H48O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22,24,31,34-35H,8-17H2,1-7H3/t18-,19+,22-,24-,27-,28+,29-,30+/m1/s1

AuxInfo 1/0/N:23,20,21,19,22,18,24,25,26,10,5,7,9,8,11,6,27,28,13,2,3,12,4,29,1,16,15,17,14,30,33,31,32,34,35/E:(2,3)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s4;s5;s7;;s10;s6;s10;s1s11;s2s9s12;s4s12;s8s13s14;s14;s15;s16;s16;s17;;;;s25;;s13s23s25;s26;s24s27s29;d3;d4;s27;s29;s30;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s33;s34;s35;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;;2.5967,2.5196,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;1.7371,0,0;5.2187,3.0279,0;4.3477,1.5084,0;1.7358,1.0056,0;.8679,-.4977,0;4.349,2.5184,0;4.605,.5421,0;2.6037,.5088,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;4.8555,5.0105,0;2.2775,8.0689,0;3.4464,5.1306,0;2.8019,5.8952,0;.8684,8.1891,0;4.0908,4.366,0;2.1574,6.6598,0;1.5129,7.4244,0;4.3402,-.4988,0;-.8653,-.5013,0;.2239,8.9537,0;1.3928,6.0153,0;.7483,6.78,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;-.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;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3044,.2505,0;5.5408,3.4103,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;2.5998,7.6866,0;1.9553,8.4512,0;2.6598,8.3912,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.1842,6.2175,0;1.2507,8.5113,0;.4861,7.8668,0;3.7085,4.0437,0;2.5397,6.9821,0;.3939,9.4239,0;1.4807,5.5231,0;.2781,6.9499,0;

Duplicates ChEBI183538_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183538_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183538_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183538_s0.sdf

Formula	C₃₀H₄₈O₅
MW	488.71
InChIKey	NAETYGPWGSNZTO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	5.0043
PSA	94.83
MR	140.277
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.14532
PM7_Total_Energy_ev	-5810.98523
PM7_Electronic_Energy_ev	-62668.69468
PM7_Dipole_Debye	3.22406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	-0.041
PM7_COSMO_Area_square_ang	471.78
PM7_COSMO_Volue_cubic_ang	641.73
PM7_Electron_Affinity_ev	0.041
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	9.599
PM7_Global_Hardness_ev	4.7995
PM7_Global_Softness_ev	0.20835503698301908
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-1.199875
PM7_Electrophilicity_ev	2.440925122408584
OPENEYE_Name	(5~{S},10~{S},13~{S},14~{S},17~{S})-4,4,10,13,14-pentamethyl-17-[(1~{R},4~{R},5~{S})-4,5,6-trihydroxy-1,5-dimethyl-hexyl]-2,5,6,11,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-dione
SMILES	C12=C(CCC3(C1(CCC3C(C)CCC(C(C)(CO)O)O)C)C)C4(CCC(=O)C(C4CC2=O)(C)C)C
Canonical_SMILES	OC[C@@]([C@@H](CC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2C(=O)C[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)O)(O)C
InChI	1/C30H48O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22,24,31,34-35H,8-17H2,1-7H3
InChI_3D	1S/C30H48O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22,24,31,34-35H,8-17H2,1-7H3/t18-,19+,22-,24-,27-,28+,29-,30+/m1/s1
AuxInfo	1/0/N:23,20,21,19,22,18,24,25,26,10,5,7,9,8,11,6,27,28,13,2,3,12,4,29,1,16,15,17,14,30,33,31,32,34,35/E:(2,3)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s4;s5;s7;;s10;s6;s10;s1s11;s2s9s12;s4s12;s8s13s14;s14;s15;s16;s16;s17;;;;s25;;s13s23s25;s26;s24s27s29;d3;d4;s27;s29;s30;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s33;s34;s35;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;;2.5967,2.5196,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;1.7371,0,0;5.2187,3.0279,0;4.3477,1.5084,0;1.7358,1.0056,0;.8679,-.4977,0;4.349,2.5184,0;4.605,.5421,0;2.6037,.5088,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;4.8555,5.0105,0;2.2775,8.0689,0;3.4464,5.1306,0;2.8019,5.8952,0;.8684,8.1891,0;4.0908,4.366,0;2.1574,6.6598,0;1.5129,7.4244,0;4.3402,-.4988,0;-.8653,-.5013,0;.2239,8.9537,0;1.3928,6.0153,0;.7483,6.78,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;-.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;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3044,.2505,0;5.5408,3.4103,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;2.5998,7.6866,0;1.9553,8.4512,0;2.6598,8.3912,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.1842,6.2175,0;1.2507,8.5113,0;.4861,7.8668,0;3.7085,4.0437,0;2.5397,6.9821,0;.3939,9.4239,0;1.4807,5.5231,0;.2781,6.9499,0;
Duplicates	ChEBI183538_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183538_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183538_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183538_s0.sdf