CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186605 (101117)

Formula C₂₇H₄₄O₄

MW 432.64

InChIKey ICPKBNNULRZCMH-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 5.4242

PSA 77.76

MR 126.548

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.33531

PM7_Total_Energy_ev -5093.73018

PM7_Electronic_Energy_ev -50738.46293

PM7_Dipole_Debye 5.38855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev -0.098

PM7_COSMO_Area_square_ang 447.33

PM7_COSMO_Volue_cubic_ang 577.87

PM7_Electron_Affinity_ev 0.098

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 9.882

PM7_Global_Hardness_ev 4.941

PM7_Global_Softness_ev 0.20238818053025703

PM7_Chemical_Potential_ev -5.039

PM7_Electronigativity_ev 5.039

PM7_Back_Donation_Energy_ev -1.23525

PM7_Electrophilicity_ev 2.5694718680429065

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

SMILES C(=C(C(=O)O)C)CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C

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

InChI 1/C27H44O4/c1-16(6-5-7-17(2)25(30)31)21-10-11-22-20-9-8-18-14-19(28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h7,16,18-24,28-29H,5-6,8-15H2,1-4H3,(H,30,31)/f/h30H

InChI_3D 1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)21-10-11-22-20-9-8-18-14-19(28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h7,16,18-24,28-29H,5-6,8-15H2,1-4H3,(H,30,31)/b17-7+/t16-,18-,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1

AuxInfo 1/1/N:24,21,22,23,25,26,1,4,5,7,6,8,9,10,11,27,2,12,17,13,16,14,15,18,3,19,20,30,31,28,29/E:(30,31)/F:24,21,22,23,25,26,1,4,5,7,6,8,9,10,11,27,2,12,17,13,16,14,15,18,3,19,20,30,31,29,28/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;s6;;s8;;;s4s10;s5;s6s13;s11s13;s7;s8s10;s11;s9s12s15;s14s16s18;s2;s19;s20;;s1;s25;s16s24s26;d3;s3;s17;s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;s30;s31;/rC:6.3847,6.2994,0;7.3251,5.9595,0;7.501,4.9751,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;8.0898,6.604,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;8.4414,4.6352,0;6.7364,4.3306,0;-.5953,-1.6456,0;2.3515,4.366,0;6.2968,6.7916,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;8.412,6.2217,0;7.7675,6.9863,0;8.4721,6.9262,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;6.8243,3.8384,0;-1.0876,-1.7334,0;1.859,4.28,0;

Duplicates ChEBI186605

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186605.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186605.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186605.sdf

Formula	C₂₇H₄₄O₄
MW	432.64
InChIKey	ICPKBNNULRZCMH-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	5.4242
PSA	77.76
MR	126.548
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.33531
PM7_Total_Energy_ev	-5093.73018
PM7_Electronic_Energy_ev	-50738.46293
PM7_Dipole_Debye	5.38855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	-0.098
PM7_COSMO_Area_square_ang	447.33
PM7_COSMO_Volue_cubic_ang	577.87
PM7_Electron_Affinity_ev	0.098
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	9.882
PM7_Global_Hardness_ev	4.941
PM7_Global_Softness_ev	0.20238818053025703
PM7_Chemical_Potential_ev	-5.039
PM7_Electronigativity_ev	5.039
PM7_Back_Donation_Energy_ev	-1.23525
PM7_Electrophilicity_ev	2.5694718680429065
OPENEYE_Name	(~{E},6~{R})-6-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid
SMILES	C(=C(C(=O)O)C)CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CC/C=C(/C(=O)O)C)C)C)C
InChI	1/C27H44O4/c1-16(6-5-7-17(2)25(30)31)21-10-11-22-20-9-8-18-14-19(28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h7,16,18-24,28-29H,5-6,8-15H2,1-4H3,(H,30,31)/f/h30H
InChI_3D	1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)21-10-11-22-20-9-8-18-14-19(28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h7,16,18-24,28-29H,5-6,8-15H2,1-4H3,(H,30,31)/b17-7+/t16-,18-,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1
AuxInfo	1/1/N:24,21,22,23,25,26,1,4,5,7,6,8,9,10,11,27,2,12,17,13,16,14,15,18,3,19,20,30,31,28,29/E:(30,31)/F:24,21,22,23,25,26,1,4,5,7,6,8,9,10,11,27,2,12,17,13,16,14,15,18,3,19,20,30,31,29,28/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;s6;;s8;;;s4s10;s5;s6s13;s11s13;s7;s8s10;s11;s9s12s15;s14s16s18;s2;s19;s20;;s1;s25;s16s24s26;d3;s3;s17;s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;s30;s31;/rC:6.3847,6.2994,0;7.3251,5.9595,0;7.501,4.9751,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;8.0898,6.604,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;8.4414,4.6352,0;6.7364,4.3306,0;-.5953,-1.6456,0;2.3515,4.366,0;6.2968,6.7916,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;8.412,6.2217,0;7.7675,6.9863,0;8.4721,6.9262,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;6.8243,3.8384,0;-1.0876,-1.7334,0;1.859,4.28,0;
Duplicates	ChEBI186605
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186605.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186605.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186605.sdf