CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186850 (101337)

Formula C₂₇H₄₄O₅

MW 448.64

InChIKey VXQOOUCCLSSSSV-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 11

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.395

PSA 97.99

MR 127.71

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.63165

PM7_Total_Energy_ev -5388.86984

PM7_Electronic_Energy_ev -54116.77998

PM7_Dipole_Debye 6.80157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.939

PM7_LUMO_Energy_ev -0.081

PM7_COSMO_Area_square_ang 452.45

PM7_COSMO_Volue_cubic_ang 586.96

PM7_Electron_Affinity_ev 0.081

PM7_Ionization_Energy_ev 9.939

PM7_Energy_Gap_ev 9.858

PM7_Global_Hardness_ev 4.929

PM7_Global_Softness_ev 0.2028809089064719

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -1.23225

PM7_Electrophilicity_ev 2.5461655508216676

OPENEYE_Name (~{E},6~{R})-2-methyl-6-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,7,12-trihydroxy-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]hept-2-enoic acid

SMILES C(=C(C(=O)O)C)CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C

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

InChI 1/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h7,15,17-24,28-30H,5-6,8-14H2,1-4H3,(H,31,32)/f/h31H

InChI_3D 1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h7,15,17-24,28-30H,5-6,8-14H2,1-4H3,(H,31,32)/b16-7+/t15-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

AuxInfo 1/1/N:24,21,22,23,25,26,1,5,4,6,7,8,9,10,27,2,12,16,15,11,13,17,18,14,3,19,20,30,31,32,28,29/E:(31,32)/F:24,21,22,23,25,26,1,5,4,6,7,8,9,10,27,2,12,16,15,11,13,17,18,14,3,19,20,30,31,32,29,28/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;s6;;;;s4;s8s9;s10;s11s13;s5;s6s8;s9s14;s10;s7s12s13;s11s15s18;s2;s19;s20;;s1;s25;s15s24s26;d3;s3;s16;s17;s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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;s32;/rC:2.6408,6.0864,0;2.9807,7.0268,0;3.9651,7.2026,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;2.3362,7.7914,0;.8686,.5076,0;5.2163,2.0206,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;4.5742,3.7925,0;4.305,8.1431,0;4.6096,6.438,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;2.1485,5.9984,0;6.5915,1.5055,0;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;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;2.7185,8.1137,0;1.9539,7.4692,0;2.014,8.1737,0;.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;5.6611,4.0547,0;5.0166,4.8193,0;5.7211,4.7592,0;3.6675,5.644,0;2.9029,4.9995,0;4.312,4.8794,0;3.5474,4.2349,0;4.1919,3.4703,0;5.1018,6.5259,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI186850

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186850.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186850.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186850.sdf

Formula	C₂₇H₄₄O₅
MW	448.64
InChIKey	VXQOOUCCLSSSSV-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	11
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.395
PSA	97.99
MR	127.71
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.63165
PM7_Total_Energy_ev	-5388.86984
PM7_Electronic_Energy_ev	-54116.77998
PM7_Dipole_Debye	6.80157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.939
PM7_LUMO_Energy_ev	-0.081
PM7_COSMO_Area_square_ang	452.45
PM7_COSMO_Volue_cubic_ang	586.96
PM7_Electron_Affinity_ev	0.081
PM7_Ionization_Energy_ev	9.939
PM7_Energy_Gap_ev	9.858
PM7_Global_Hardness_ev	4.929
PM7_Global_Softness_ev	0.2028809089064719
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-1.23225
PM7_Electrophilicity_ev	2.5461655508216676
OPENEYE_Name	(~{E},6~{R})-2-methyl-6-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,7,12-trihydroxy-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]hept-2-enoic acid
SMILES	C(=C(C(=O)O)C)CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([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)O)C
InChI	1/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h7,15,17-24,28-30H,5-6,8-14H2,1-4H3,(H,31,32)/f/h31H
InChI_3D	1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h7,15,17-24,28-30H,5-6,8-14H2,1-4H3,(H,31,32)/b16-7+/t15-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
AuxInfo	1/1/N:24,21,22,23,25,26,1,5,4,6,7,8,9,10,27,2,12,16,15,11,13,17,18,14,3,19,20,30,31,32,28,29/E:(31,32)/F:24,21,22,23,25,26,1,5,4,6,7,8,9,10,27,2,12,16,15,11,13,17,18,14,3,19,20,30,31,32,29,28/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;s6;;;;s4;s8s9;s10;s11s13;s5;s6s8;s9s14;s10;s7s12s13;s11s15s18;s2;s19;s20;;s1;s25;s15s24s26;d3;s3;s16;s17;s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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;s32;/rC:2.6408,6.0864,0;2.9807,7.0268,0;3.9651,7.2026,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;2.3362,7.7914,0;.8686,.5076,0;5.2163,2.0206,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;4.5742,3.7925,0;4.305,8.1431,0;4.6096,6.438,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;2.1485,5.9984,0;6.5915,1.5055,0;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;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;2.7185,8.1137,0;1.9539,7.4692,0;2.014,8.1737,0;.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;5.6611,4.0547,0;5.0166,4.8193,0;5.7211,4.7592,0;3.6675,5.644,0;2.9029,4.9995,0;4.312,4.8794,0;3.5474,4.2349,0;4.1919,3.4703,0;5.1018,6.5259,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI186850
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186850.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186850.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186850.sdf