CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178591_s0 (94711)

Formula C₂₇H₄₂O₄

MW 430.63

InChIKey OUQMLKCDAUAMKU-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 5.9205

PSA 71.44

MR 125.099

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.83218

PM7_Total_Energy_ev -5067.07681

PM7_Electronic_Energy_ev -50040.04112

PM7_Dipole_Debye 4.77656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.859

PM7_LUMO_Energy_ev 0.634

PM7_COSMO_Area_square_ang 444.15

PM7_COSMO_Volue_cubic_ang 564.65

PM7_Electron_Affinity_ev -0.634

PM7_Ionization_Energy_ev 9.859

PM7_Energy_Gap_ev 10.493

PM7_Global_Hardness_ev 5.2465

PM7_Global_Softness_ev 0.1906032593157343

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -1.311625

PM7_Electrophilicity_ev 2.0275570618507577

OPENEYE_Name (2~{R},6~{R})-6-[(5~{R},8~{R},9~{R},10~{S},13~{S},14~{S},17~{R})-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid

SMILES C1(=O)CCC2(C(C1)CC(=O)C3C2CCC4(C3CCC4C(C)CCCC(C(=O)O)C)C)C

Canonical_SMILES O=C1CC[C@]2([C@H](C1)CC(=O)[C@@H]1[C@H]2CC[C@@]2([C@H]1CC[C@@H]2[C@@H](CCC[C@H](C(=O)O)C)C)C)C

InChI 1/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-18,20-22,24H,5-15H2,1-4H3,(H,30,31)/f/h30H

InChI_3D 1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-18,20-22,24H,5-15H2,1-4H3,(H,30,31)/t16-,17-,18-,20-,21+,22-,24+,26+,27+/m1/s1

AuxInfo 1/1/N:22,21,19,20,23,25,24,10,8,4,9,7,11,5,6,27,26,13,1,16,14,15,2,12,3,17,18,28,29,30,31/E:(30,31)/F:22,21,19,20,23,25,24,10,8,4,9,7,11,5,6,27,26,13,1,16,14,15,2,12,3,17,18,28,29,31,30/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s4;;;s8;s9;s2;s5s6;s8s12;s9s12;s10;s7s13s15;s11s14s16;s17;s18;;;;s23;s23;s3s21s24;s16s22s25;d1;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;/rC:;3.4748,.0023,0;.7483,6.78,0;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;.8684,8.1891,0;4.8555,5.0105,0;2.8019,5.8952,0;2.1574,6.6598,0;3.4464,5.1306,0;1.5129,7.4244,0;4.0908,4.366,0;-.8653,-.5013,0;4.3402,-.4988,0;-.1922,7.1199,0;.9241,5.7955,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;1.3044,.2505,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;3.1842,6.2175,0;2.4196,5.573,0;1.7751,6.3376,0;2.5397,6.9821,0;3.8287,5.4528,0;3.0641,4.8083,0;1.8952,7.7467,0;3.7085,4.0437,0;.5418,5.4733,0;

Duplicates ChEBI178591_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178591_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178591_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178591_s0.sdf

Formula	C₂₇H₄₂O₄
MW	430.63
InChIKey	OUQMLKCDAUAMKU-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	5.9205
PSA	71.44
MR	125.099
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.83218
PM7_Total_Energy_ev	-5067.07681
PM7_Electronic_Energy_ev	-50040.04112
PM7_Dipole_Debye	4.77656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.859
PM7_LUMO_Energy_ev	0.634
PM7_COSMO_Area_square_ang	444.15
PM7_COSMO_Volue_cubic_ang	564.65
PM7_Electron_Affinity_ev	-0.634
PM7_Ionization_Energy_ev	9.859
PM7_Energy_Gap_ev	10.493
PM7_Global_Hardness_ev	5.2465
PM7_Global_Softness_ev	0.1906032593157343
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-1.311625
PM7_Electrophilicity_ev	2.0275570618507577
OPENEYE_Name	(2~{R},6~{R})-6-[(5~{R},8~{R},9~{R},10~{S},13~{S},14~{S},17~{R})-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid
SMILES	C1(=O)CCC2(C(C1)CC(=O)C3C2CCC4(C3CCC4C(C)CCCC(C(=O)O)C)C)C
Canonical_SMILES	O=C1CC[C@]2([C@H](C1)CC(=O)[C@@H]1[C@H]2CC[C@@]2([C@H]1CC[C@@H]2[C@@H](CCC[C@H](C(=O)O)C)C)C)C
InChI	1/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-18,20-22,24H,5-15H2,1-4H3,(H,30,31)/f/h30H
InChI_3D	1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-18,20-22,24H,5-15H2,1-4H3,(H,30,31)/t16-,17-,18-,20-,21+,22-,24+,26+,27+/m1/s1
AuxInfo	1/1/N:22,21,19,20,23,25,24,10,8,4,9,7,11,5,6,27,26,13,1,16,14,15,2,12,3,17,18,28,29,30,31/E:(30,31)/F:22,21,19,20,23,25,24,10,8,4,9,7,11,5,6,27,26,13,1,16,14,15,2,12,3,17,18,28,29,31,30/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s4;;;s8;s9;s2;s5s6;s8s12;s9s12;s10;s7s13s15;s11s14s16;s17;s18;;;;s23;s23;s3s21s24;s16s22s25;d1;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;/rC:;3.4748,.0023,0;.7483,6.78,0;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;.8684,8.1891,0;4.8555,5.0105,0;2.8019,5.8952,0;2.1574,6.6598,0;3.4464,5.1306,0;1.5129,7.4244,0;4.0908,4.366,0;-.8653,-.5013,0;4.3402,-.4988,0;-.1922,7.1199,0;.9241,5.7955,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;1.3044,.2505,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;3.1842,6.2175,0;2.4196,5.573,0;1.7751,6.3376,0;2.5397,6.9821,0;3.8287,5.4528,0;3.0641,4.8083,0;1.8952,7.7467,0;3.7085,4.0437,0;.5418,5.4733,0;
Duplicates	ChEBI178591_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178591_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178591_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178591_s0.sdf