CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178025 (94219)

Formula C₃₀H₄₇O₃

MW 455.7

InChIKey KGELVXQPIUKGCO-HAVLBTFENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.84

logP 7.5438

PSA 57.53

MR 138.814

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.18499

PM7_Total_Energy_ev -5208.33058

PM7_Electronic_Energy_ev -55093.33487

PM7_Dipole_Debye 33.8893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.565

PM7_LUMO_Energy_ev 3.048

PM7_COSMO_Area_square_ang 458.31

PM7_COSMO_Volue_cubic_ang 618.67

PM7_Electron_Affinity_ev -3.048

PM7_Ionization_Energy_ev 4.565

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -0.7585

PM7_Electronigativity_ev 0.7585

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 0.07557102981741758

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

SMILES C12=C(CCC3C1(CCC(C3(C)C)O)C)C4(CCC(C4(CC2)C)C(C)CCC=C(C(=O)[O-])C)C

Canonical_SMILES C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC/C=C(/C(=O)O)C

InChI 1/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24-25,31H,8-9,11-18H2,1-7H3,(H,32,33)/p-1/fC30H47O3/q-1

InChI_3D 1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24-25,31H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,24+,25+,28-,29-,30+/m1/s1

AuxInfo 1/1/N:27,21,25,26,22,24,23,28,29,3,7,8,10,6,11,13,12,9,30,4,15,1,2,14,16,5,20,17,19,18,33,31,32/E:(3,4)(32,33)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;s1;s2;s7;s6;;;s10;s11;s8;s10;s11;s1s13s14;s2s12;s9s15s18;s14s16;s4;s17;s18;s19;s20;s20;;s3;s28;s15s27s29;s5;d5;s16;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s33;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.1574,6.6598,0;1.173,6.484,0;.833,5.5435,0;2.5967,2.5196,0;3.4748,.0023,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;.5285,7.2486,0;2.6037,.5088,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.4775,4.7789,0;-.1514,5.3677,0;-1.7237,.3022,0;2.3274,7.13,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-2.0447,-.0811,0;

Duplicates ChEBI178025

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178025.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178025.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178025.sdf

Formula	C₃₀H₄₇O₃
MW	455.7
InChIKey	KGELVXQPIUKGCO-HAVLBTFENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.84
logP	7.5438
PSA	57.53
MR	138.814
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.18499
PM7_Total_Energy_ev	-5208.33058
PM7_Electronic_Energy_ev	-55093.33487
PM7_Dipole_Debye	33.8893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.565
PM7_LUMO_Energy_ev	3.048
PM7_COSMO_Area_square_ang	458.31
PM7_COSMO_Volue_cubic_ang	618.67
PM7_Electron_Affinity_ev	-3.048
PM7_Ionization_Energy_ev	4.565
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-0.7585
PM7_Electronigativity_ev	0.7585
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	0.07557102981741758
OPENEYE_Name	(~{E},6~{R})-6-[(3~{S},5~{R},10~{S},13~{R},14~{R},17~{R})-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoate
SMILES	C12=C(CCC3C1(CCC(C3(C)C)O)C)C4(CCC(C4(CC2)C)C(C)CCC=C(C(=O)[O-])C)C
Canonical_SMILES	C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC/C=C(/C(=O)O)C
InChI	1/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24-25,31H,8-9,11-18H2,1-7H3,(H,32,33)/p-1/fC30H47O3/q-1
InChI_3D	1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24-25,31H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,24+,25+,28-,29-,30+/m1/s1
AuxInfo	1/1/N:27,21,25,26,22,24,23,28,29,3,7,8,10,6,11,13,12,9,30,4,15,1,2,14,16,5,20,17,19,18,33,31,32/E:(3,4)(32,33)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;s1;s2;s7;s6;;;s10;s11;s8;s10;s11;s1s13s14;s2s12;s9s15s18;s14s16;s4;s17;s18;s19;s20;s20;;s3;s28;s15s27s29;s5;d5;s16;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s33;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.1574,6.6598,0;1.173,6.484,0;.833,5.5435,0;2.5967,2.5196,0;3.4748,.0023,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;.5285,7.2486,0;2.6037,.5088,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.4775,4.7789,0;-.1514,5.3677,0;-1.7237,.3022,0;2.3274,7.13,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-2.0447,-.0811,0;
Duplicates	ChEBI178025
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178025.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178025.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178025.sdf