CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178026_s0 (94220)

Formula C₃₀H₄₃O₄

MW 467.67

InChIKey ZTKZZRIVAYGFSF-XWLUSJORNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.62

logP 6.931

PSA 71.44

MR 138.052

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.73133

PM7_Total_Energy_ev -5449.56587

PM7_Electronic_Energy_ev -57271.46758

PM7_Dipole_Debye 35.48274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.593

PM7_LUMO_Energy_ev 1.508

PM7_COSMO_Area_square_ang 461.12

PM7_COSMO_Volue_cubic_ang 616.25

PM7_Electron_Affinity_ev -1.508

PM7_Ionization_Energy_ev 4.593

PM7_Energy_Gap_ev 6.101

PM7_Global_Hardness_ev 3.0505

PM7_Global_Softness_ev 0.327815112276676

PM7_Chemical_Potential_ev -1.5425

PM7_Electronigativity_ev 1.5425

PM7_Back_Donation_Energy_ev -0.762625

PM7_Electrophilicity_ev 0.3899862727421734

OPENEYE_Name (~{E},6~{R})-2-methyl-6-[(5~{R},10~{S},13~{R},14~{S},17~{R})-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hept-2-enoate

SMILES C12=C(CCC3(C1(CCC3C(C)CCC=C(C(=O)[O-])C)C)C)C4(CCC(=O)C(C4CC2=O)(C)C)C

Canonical_SMILES C[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)CC/C=C(/C(=O)O)C

InChI 1/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/p-1/fC30H43O4/q-1

InChI_3D 1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10+/t18-,20-,23+,28-,29-,30-/m1/s1

AuxInfo 1/1/N:27,21,24,25,23,26,22,28,29,5,13,8,10,12,11,14,9,30,6,16,2,3,15,4,1,7,19,18,20,17,32,33,31,34/E:(3,4)(33,34)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;s6;s2;s3;s4;s8;s10;;s13;s9;s13;s1s14;s2s12s15;s4s15;s11s16s17;s6;s17;s18;s19;s19;s20;;s5;s28;s16s27s29;s7;d3;d4;d7;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;;6.3847,6.2994,0;6.2089,7.2839,0;6.9735,7.9283,0;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;5.2684,7.6238,0;4.605,.5421,0;2.6037,.5088,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;7.9139,7.5884,0;4.3402,-.4988,0;-.8653,-.5013,0;6.7976,8.9128,0;6.8549,6.1295,0;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;5.4384,8.094,0;5.0984,7.1536,0;4.7982,7.7938,0;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;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;3.7085,4.0437,0;

Duplicates ChEBI178026_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178026_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178026_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178026_s0.sdf

Formula	C₃₀H₄₃O₄
MW	467.67
InChIKey	ZTKZZRIVAYGFSF-XWLUSJORNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.62
logP	6.931
PSA	71.44
MR	138.052
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.73133
PM7_Total_Energy_ev	-5449.56587
PM7_Electronic_Energy_ev	-57271.46758
PM7_Dipole_Debye	35.48274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.593
PM7_LUMO_Energy_ev	1.508
PM7_COSMO_Area_square_ang	461.12
PM7_COSMO_Volue_cubic_ang	616.25
PM7_Electron_Affinity_ev	-1.508
PM7_Ionization_Energy_ev	4.593
PM7_Energy_Gap_ev	6.101
PM7_Global_Hardness_ev	3.0505
PM7_Global_Softness_ev	0.327815112276676
PM7_Chemical_Potential_ev	-1.5425
PM7_Electronigativity_ev	1.5425
PM7_Back_Donation_Energy_ev	-0.762625
PM7_Electrophilicity_ev	0.3899862727421734
OPENEYE_Name	(~{E},6~{R})-2-methyl-6-[(5~{R},10~{S},13~{R},14~{S},17~{R})-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hept-2-enoate
SMILES	C12=C(CCC3(C1(CCC3C(C)CCC=C(C(=O)[O-])C)C)C)C4(CCC(=O)C(C4CC2=O)(C)C)C
Canonical_SMILES	C[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)CC/C=C(/C(=O)O)C
InChI	1/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/p-1/fC30H43O4/q-1
InChI_3D	1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10+/t18-,20-,23+,28-,29-,30-/m1/s1
AuxInfo	1/1/N:27,21,24,25,23,26,22,28,29,5,13,8,10,12,11,14,9,30,6,16,2,3,15,4,1,7,19,18,20,17,32,33,31,34/E:(3,4)(33,34)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;s6;s2;s3;s4;s8;s10;;s13;s9;s13;s1s14;s2s12s15;s4s15;s11s16s17;s6;s17;s18;s19;s19;s20;;s5;s28;s16s27s29;s7;d3;d4;d7;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;;6.3847,6.2994,0;6.2089,7.2839,0;6.9735,7.9283,0;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;5.2684,7.6238,0;4.605,.5421,0;2.6037,.5088,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;7.9139,7.5884,0;4.3402,-.4988,0;-.8653,-.5013,0;6.7976,8.9128,0;6.8549,6.1295,0;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;5.4384,8.094,0;5.0984,7.1536,0;4.7982,7.7938,0;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;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;3.7085,4.0437,0;
Duplicates	ChEBI178026_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178026_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178026_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178026_s0.sdf