CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186692_s0 (101192)

Formula C₂₇H₄₆O₅

MW 450.66

InChIKey NKHARVSPBOBBTD-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 12

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 4.19

logP 4.4749

PSA 97.99

MR 128.184

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.51341

PM7_Total_Energy_ev -5416.44477

PM7_Electronic_Energy_ev -55512.38207

PM7_Dipole_Debye 5.04091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.938

PM7_LUMO_Energy_ev 0.889

PM7_COSMO_Area_square_ang 451.13

PM7_COSMO_Volue_cubic_ang 588.18

PM7_Electron_Affinity_ev -0.889

PM7_Ionization_Energy_ev 9.938

PM7_Energy_Gap_ev 10.827

PM7_Global_Hardness_ev 5.4135

PM7_Global_Softness_ev 0.18472337674332687

PM7_Chemical_Potential_ev -4.5245

PM7_Electronigativity_ev 4.5245

PM7_Back_Donation_Energy_ev -1.353375

PM7_Electrophilicity_ev 1.8907453819155815

OPENEYE_Name (2~{R},5~{S},6~{S})-6-[(3~{R},5~{S},8~{R},9~{R},10~{S},12~{S},13~{S},14~{R},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]-5-hydroxy-2-methyl-heptanoic acid

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

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]([C@H](CC[C@H](C(=O)O)C)O)C)C)C

InChI 1/C27H46O5/c1-15(25(31)32)5-10-23(29)16(2)20-8-9-21-19-7-6-17-13-18(28)11-12-26(17,3)22(19)14-24(30)27(20,21)4/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/f/h31H

InChI_3D 1S/C27H46O5/c1-15(25(31)32)5-10-23(29)16(2)20-8-9-21-19-7-6-17-13-18(28)11-12-26(17,3)22(19)14-24(30)27(20,21)4/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16+,17+,18-,19+,20-,21-,22-,23+,24+,26+,27-/m1/s1

AuxInfo 1/1/N:21,22,19,20,23,2,3,5,4,24,6,7,8,9,25,26,10,15,11,14,12,13,27,16,1,17,18,30,32,31,28,29/E:(31,32)/F:21,22,19,20,23,2,3,5,4,24,6,7,8,9,25,26,10,15,11,14,12,13,27,16,1,17,18,30,32,31,29,28/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s2s8;s3;s4s11;s9s11;s5;s6s8;s9;s7s10s13;s12s14s16;s17;s18;;;;s23;s1s21s23;s14s22;s24s26;d1;s1;s15;s16;s27;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s30;s31;s32;/rC:7.7938,6.1793,0;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;.8686,.5076,0;5.2163,2.0206,0;7.9139,7.5884,0;3.4464,5.1306,0;6.3847,6.2994,0;5.6201,5.6549,0;7.1493,6.9439,0;4.0908,4.366,0;4.8555,5.0105,0;8.7782,6.3551,0;7.4539,5.2389,0;-.5953,-1.6456,0;2.3515,4.366,0;5.5,4.2458,0;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;.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;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.7069,5.9171,0;6.0625,6.6817,0;5.9423,5.2726,0;5.2978,6.0373,0;6.8271,7.3262,0;3.7085,4.0437,0;4.5332,5.3928,0;7.7761,4.8566,0;-1.0876,-1.7334,0;1.859,4.28,0;5.9922,4.3338,0;

Duplicates ChEBI186692_s0;ChEBI186956_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186692_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186692_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186692_s0.sdf

Formula	C₂₇H₄₆O₅
MW	450.66
InChIKey	NKHARVSPBOBBTD-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	12
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	4.19
logP	4.4749
PSA	97.99
MR	128.184
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.51341
PM7_Total_Energy_ev	-5416.44477
PM7_Electronic_Energy_ev	-55512.38207
PM7_Dipole_Debye	5.04091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.938
PM7_LUMO_Energy_ev	0.889
PM7_COSMO_Area_square_ang	451.13
PM7_COSMO_Volue_cubic_ang	588.18
PM7_Electron_Affinity_ev	-0.889
PM7_Ionization_Energy_ev	9.938
PM7_Energy_Gap_ev	10.827
PM7_Global_Hardness_ev	5.4135
PM7_Global_Softness_ev	0.18472337674332687
PM7_Chemical_Potential_ev	-4.5245
PM7_Electronigativity_ev	4.5245
PM7_Back_Donation_Energy_ev	-1.353375
PM7_Electrophilicity_ev	1.8907453819155815
OPENEYE_Name	(2~{R},5~{S},6~{S})-6-[(3~{R},5~{S},8~{R},9~{R},10~{S},12~{S},13~{S},14~{R},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]-5-hydroxy-2-methyl-heptanoic acid
SMILES	C(=O)(C(C)CCC(C(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)O)O
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]([C@H](CC[C@H](C(=O)O)C)O)C)C)C
InChI	1/C27H46O5/c1-15(25(31)32)5-10-23(29)16(2)20-8-9-21-19-7-6-17-13-18(28)11-12-26(17,3)22(19)14-24(30)27(20,21)4/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/f/h31H
InChI_3D	1S/C27H46O5/c1-15(25(31)32)5-10-23(29)16(2)20-8-9-21-19-7-6-17-13-18(28)11-12-26(17,3)22(19)14-24(30)27(20,21)4/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16+,17+,18-,19+,20-,21-,22-,23+,24+,26+,27-/m1/s1
AuxInfo	1/1/N:21,22,19,20,23,2,3,5,4,24,6,7,8,9,25,26,10,15,11,14,12,13,27,16,1,17,18,30,32,31,28,29/E:(31,32)/F:21,22,19,20,23,2,3,5,4,24,6,7,8,9,25,26,10,15,11,14,12,13,27,16,1,17,18,30,32,31,29,28/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s2s8;s3;s4s11;s9s11;s5;s6s8;s9;s7s10s13;s12s14s16;s17;s18;;;;s23;s1s21s23;s14s22;s24s26;d1;s1;s15;s16;s27;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s30;s31;s32;/rC:7.7938,6.1793,0;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;.8686,.5076,0;5.2163,2.0206,0;7.9139,7.5884,0;3.4464,5.1306,0;6.3847,6.2994,0;5.6201,5.6549,0;7.1493,6.9439,0;4.0908,4.366,0;4.8555,5.0105,0;8.7782,6.3551,0;7.4539,5.2389,0;-.5953,-1.6456,0;2.3515,4.366,0;5.5,4.2458,0;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;.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;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.7069,5.9171,0;6.0625,6.6817,0;5.9423,5.2726,0;5.2978,6.0373,0;6.8271,7.3262,0;3.7085,4.0437,0;4.5332,5.3928,0;7.7761,4.8566,0;-1.0876,-1.7334,0;1.859,4.28,0;5.9922,4.3338,0;
Duplicates	ChEBI186692_s0;ChEBI186956_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186692_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186692_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186692_s0.sdf