CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180457_s0 (96304)

Formula C₃₀H₄₄O₅

MW 484.67

InChIKey WCPRSKXCWMBEHO-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 5.9018

PSA 91.67

MR 139.214

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.64639

PM7_Total_Energy_ev -5756.93864

PM7_Electronic_Energy_ev -60777.57717

PM7_Dipole_Debye 5.18692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.734

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 470.9

PM7_COSMO_Volue_cubic_ang 628.76

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 9.734

PM7_Energy_Gap_ev 9.252

PM7_Global_Hardness_ev 4.626

PM7_Global_Softness_ev 0.21616947686986598

PM7_Chemical_Potential_ev -5.108

PM7_Electronigativity_ev 5.108

PM7_Back_Donation_Energy_ev -1.1565

PM7_Electrophilicity_ev 2.8201106787721573

OPENEYE_Name (~{E},4~{S},6~{R})-4-hydroxy-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-enoic acid

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

Canonical_SMILES O[C@H](/C=C(/C(=O)O)C)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)C

InChI 1/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)20-8-13-30(7)25-21(9-12-29(20,30)6)28(5)11-10-24(33)27(3,4)23(28)16-22(25)32/h15,17,19-20,23,31H,8-14,16H2,1-7H3,(H,34,35)/f/h34H

InChI_3D 1S/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)20-8-13-30(7)25-21(9-12-29(20,30)6)28(5)11-10-24(33)27(3,4)23(28)16-22(25)32/h15,17,19-20,23,31H,8-14,16H2,1-7H3,(H,34,35)/b18-15+/t17-,19+,20-,23+,28-,29-,30-/m1/s1

AuxInfo 1/1/N:27,21,24,25,23,26,22,13,8,10,12,11,14,28,5,9,30,6,29,16,2,3,15,4,1,7,19,18,20,17,35,31,32,33,34/E:(3,4)(34,35)/F:27,21,24,25,23,26,22,13,8,10,12,11,14,28,5,9,30,6,29,16,2,3,15,4,1,7,19,18,20,17,35,31,32,34,33/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;s6;s2;s3;s4;s8;s10;;s13;s9;s13;s1s14;s2s12s15;s4s15;s11s16s17;s6;s17;s18;s19;s19;s20;;;s5s28;s16s27s28;d3;d4;d7;s7;s29;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;s30;s34;s35;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;;2.1574,6.6598,0;2.4973,7.6003,0;3.4817,7.7761,0;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;1.8528,8.3649,0;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;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;4.3402,-.4988,0;-.8653,-.5013,0;3.8217,8.7166,0;4.1262,7.0115,0;2.0373,5.2507,0;1.6652,6.5719,0;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;2.2351,8.6871,0;1.4705,8.0426,0;1.5306,8.7472,0;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;3.8287,5.4528,0;3.0641,4.8083,0;3.1842,6.2175,0;3.7085,4.0437,0;4.6184,7.0994,0;1.567,5.4207,0;

Duplicates ChEBI180457_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180457_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180457_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180457_s0.sdf

Formula	C₃₀H₄₄O₅
MW	484.67
InChIKey	WCPRSKXCWMBEHO-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	5.9018
PSA	91.67
MR	139.214
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.64639
PM7_Total_Energy_ev	-5756.93864
PM7_Electronic_Energy_ev	-60777.57717
PM7_Dipole_Debye	5.18692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.734
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	470.9
PM7_COSMO_Volue_cubic_ang	628.76
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	9.734
PM7_Energy_Gap_ev	9.252
PM7_Global_Hardness_ev	4.626
PM7_Global_Softness_ev	0.21616947686986598
PM7_Chemical_Potential_ev	-5.108
PM7_Electronigativity_ev	5.108
PM7_Back_Donation_Energy_ev	-1.1565
PM7_Electrophilicity_ev	2.8201106787721573
OPENEYE_Name	(~{E},4~{S},6~{R})-4-hydroxy-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-enoic acid
SMILES	C12=C(CCC3(C1(CCC3C(C)CC(C=C(C(=O)O)C)O)C)C)C4(CCC(=O)C(C4CC2=O)(C)C)C
Canonical_SMILES	O[C@H](/C=C(/C(=O)O)C)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)C
InChI	1/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)20-8-13-30(7)25-21(9-12-29(20,30)6)28(5)11-10-24(33)27(3,4)23(28)16-22(25)32/h15,17,19-20,23,31H,8-14,16H2,1-7H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)20-8-13-30(7)25-21(9-12-29(20,30)6)28(5)11-10-24(33)27(3,4)23(28)16-22(25)32/h15,17,19-20,23,31H,8-14,16H2,1-7H3,(H,34,35)/b18-15+/t17-,19+,20-,23+,28-,29-,30-/m1/s1
AuxInfo	1/1/N:27,21,24,25,23,26,22,13,8,10,12,11,14,28,5,9,30,6,29,16,2,3,15,4,1,7,19,18,20,17,35,31,32,33,34/E:(3,4)(34,35)/F:27,21,24,25,23,26,22,13,8,10,12,11,14,28,5,9,30,6,29,16,2,3,15,4,1,7,19,18,20,17,35,31,32,34,33/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;s6;s2;s3;s4;s8;s10;;s13;s9;s13;s1s14;s2s12s15;s4s15;s11s16s17;s6;s17;s18;s19;s19;s20;;;s5s28;s16s27s28;d3;d4;d7;s7;s29;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;s30;s34;s35;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;;2.1574,6.6598,0;2.4973,7.6003,0;3.4817,7.7761,0;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;1.8528,8.3649,0;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;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;4.3402,-.4988,0;-.8653,-.5013,0;3.8217,8.7166,0;4.1262,7.0115,0;2.0373,5.2507,0;1.6652,6.5719,0;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;2.2351,8.6871,0;1.4705,8.0426,0;1.5306,8.7472,0;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;3.8287,5.4528,0;3.0641,4.8083,0;3.1842,6.2175,0;3.7085,4.0437,0;4.6184,7.0994,0;1.567,5.4207,0;
Duplicates	ChEBI180457_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180457_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180457_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180457_s0.sdf