CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34734_s0 (11213)

Formula C₃₁H₅₀O₃

MW 470.73

InChIKey UGMQOYZVOPASJF-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.25

logP 7.7898

PSA 57.53

MR 143.621

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.1122

PM7_Total_Energy_ev -5370.3151

PM7_Electronic_Energy_ev -60203.86789

PM7_Dipole_Debye 2.49661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev 0.924

PM7_COSMO_Area_square_ang 473.62

PM7_COSMO_Volue_cubic_ang 650.83

PM7_Electron_Affinity_ev -0.924

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 9.706

PM7_Global_Hardness_ev 4.853

PM7_Global_Softness_ev 0.20605810838656502

PM7_Chemical_Potential_ev -3.929

PM7_Electronigativity_ev 3.929

PM7_Back_Donation_Energy_ev -1.21325

PM7_Electrophilicity_ev 1.590463733772924

OPENEYE_Name (2~{S})-2-[(3~{S},5~{R},10~{R},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]-6-methyl-5-methylene-heptanoic acid

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

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

InChI 1/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/f/h33H

InChI_3D 1S/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21-,22+,25-,26-,29-,30+,31-/m0/s1

AuxInfo 1/1/N:26,27,3,24,25,21,23,22,28,29,7,8,10,6,11,13,12,9,30,4,31,15,1,2,14,16,5,20,17,19,18,34,32,33/E:(1,2)(4,5)(33,34)/F:26,27,3,24,25,21,23,22,28,29,7,8,10,6,11,13,12,9,30,4,31,15,1,2,14,16,5,20,17,19,18,34,33,32/E:(1,2)(4,5)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s7;s6;;;s10;s11;s8;s10;s11;s1s13s14;s2s12;s9s15s18;s14s16;s17;s18;s19;s20;s20;;;s4;s28;s4s26s27;s5s15s29;d5;s5;s16;s3;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;s31;s33;s34;/rC:2.6012,1.5123,0;3.4759,1.0071,0;1.6563,5.9105,0;2.6408,6.0864,0;5.3388,4.437,0;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;2.6037,.5088,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.9211,6.6869,0;2.0402,7.3667,0;3.2852,5.3217,0;3.9297,4.5571,0;2.9807,7.0268,0;4.5742,3.7925,0;6.2793,4.0971,0;5.163,5.4214,0;-1.7237,.3022,0;1.3341,6.2928,0;1.4864,5.4403,0;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;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;3.7512,6.2167,0;4.0911,7.1571,0;4.3914,6.5169,0;2.2102,7.837,0;1.8703,6.8965,0;1.57,7.5367,0;2.9029,4.9995,0;3.6675,5.644,0;4.312,4.8794,0;3.5474,4.2349,0;3.1507,7.497,0;4.1919,3.4703,0;5.5453,5.7437,0;-2.0447,-.0811,0;

Duplicates ChEBI34734_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34734_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34734_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34734_s0.sdf

Formula	C₃₁H₅₀O₃
MW	470.73
InChIKey	UGMQOYZVOPASJF-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.25
logP	7.7898
PSA	57.53
MR	143.621
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.1122
PM7_Total_Energy_ev	-5370.3151
PM7_Electronic_Energy_ev	-60203.86789
PM7_Dipole_Debye	2.49661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	0.924
PM7_COSMO_Area_square_ang	473.62
PM7_COSMO_Volue_cubic_ang	650.83
PM7_Electron_Affinity_ev	-0.924
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	9.706
PM7_Global_Hardness_ev	4.853
PM7_Global_Softness_ev	0.20605810838656502
PM7_Chemical_Potential_ev	-3.929
PM7_Electronigativity_ev	3.929
PM7_Back_Donation_Energy_ev	-1.21325
PM7_Electrophilicity_ev	1.590463733772924
OPENEYE_Name	(2~{S})-2-[(3~{S},5~{R},10~{R},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]-6-methyl-5-methylene-heptanoic acid
SMILES	C12=C(CCC3C1(CCC(C3(C)C)O)C)C4(CCC(C4(CC2)C)C(C(=O)O)CCC(=C)C(C)C)C
Canonical_SMILES	CC(C(=C)CC[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)C(=O)O)C
InChI	1/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/f/h33H
InChI_3D	1S/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21-,22+,25-,26-,29-,30+,31-/m0/s1
AuxInfo	1/1/N:26,27,3,24,25,21,23,22,28,29,7,8,10,6,11,13,12,9,30,4,31,15,1,2,14,16,5,20,17,19,18,34,32,33/E:(1,2)(4,5)(33,34)/F:26,27,3,24,25,21,23,22,28,29,7,8,10,6,11,13,12,9,30,4,31,15,1,2,14,16,5,20,17,19,18,34,33,32/E:(1,2)(4,5)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s7;s6;;;s10;s11;s8;s10;s11;s1s13s14;s2s12;s9s15s18;s14s16;s17;s18;s19;s20;s20;;;s4;s28;s4s26s27;s5s15s29;d5;s5;s16;s3;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;s31;s33;s34;/rC:2.6012,1.5123,0;3.4759,1.0071,0;1.6563,5.9105,0;2.6408,6.0864,0;5.3388,4.437,0;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;2.6037,.5088,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.9211,6.6869,0;2.0402,7.3667,0;3.2852,5.3217,0;3.9297,4.5571,0;2.9807,7.0268,0;4.5742,3.7925,0;6.2793,4.0971,0;5.163,5.4214,0;-1.7237,.3022,0;1.3341,6.2928,0;1.4864,5.4403,0;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;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;3.7512,6.2167,0;4.0911,7.1571,0;4.3914,6.5169,0;2.2102,7.837,0;1.8703,6.8965,0;1.57,7.5367,0;2.9029,4.9995,0;3.6675,5.644,0;4.312,4.8794,0;3.5474,4.2349,0;3.1507,7.497,0;4.1919,3.4703,0;5.5453,5.7437,0;-2.0447,-.0811,0;
Duplicates	ChEBI34734_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34734_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34734_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34734_s0.sdf