CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187771_s0_t0 (102174)

Formula C₂₇H₄₈O₅

MW 452.67

InChIKey HULTZIXIJZAWNK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 13

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.3534

PSA 101.15

MR 128.736

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.13622

PM7_Total_Energy_ev -5442.8694

PM7_Electronic_Energy_ev -57087.41073

PM7_Dipole_Debye 2.70617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.161

PM7_LUMO_Energy_ev 2.47

PM7_COSMO_Area_square_ang 465.47

PM7_COSMO_Volue_cubic_ang 600

PM7_Electron_Affinity_ev -2.47

PM7_Ionization_Energy_ev 10.161

PM7_Energy_Gap_ev 12.631

PM7_Global_Hardness_ev 6.3155

PM7_Global_Softness_ev 0.15834059061040298

PM7_Chemical_Potential_ev -3.8455

PM7_Electronigativity_ev 3.8455

PM7_Back_Donation_Energy_ev -1.578875

PM7_Electrophilicity_ev 1.1707600546275037

OPENEYE_Name (2~{S},3~{S},5~{S},7~{R},8~{S},9~{R},10~{R},12~{S},13~{S},14~{R},17~{R})-17-[(1~{R},5~{S})-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-2,3,7,12-tetrol

SMILES C1CC(C2(C1C3C(CC2O)C4(CC(C(CC4CC3O)O)O)C)C)C(C)CCCC(C)CO

Canonical_SMILES OC[C@H](CCC[C@H]([C@H]1CC[C@H]2[C@@]1(C)[C@@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2[C@@]1(C)C[C@H](O)[C@H](C2)O)C)C

InChI 1/C27H48O5/c1-15(14-28)6-5-7-16(2)18-8-9-19-25-20(12-24(32)27(18,19)4)26(3)13-23(31)21(29)10-17(26)11-22(25)30/h15-25,28-32H,5-14H2,1-4H3

InChI_3D 1S/C27H48O5/c1-15(14-28)6-5-7-16(2)18-8-9-19-25-20(12-24(32)27(18,19)4)26(3)13-23(31)21(29)10-17(26)11-22(25)30/h15-25,28-32H,5-14H2,1-4H3/t15-,16+,17+,18+,19+,20+,21-,22+,23-,24-,25+,26+,27-/m0/s1

AuxInfo 1/0/N:21,20,18,19,22,24,23,2,1,4,3,5,6,25,27,26,8,11,7,9,13,12,15,14,10,16,17,32,29,28,31,30/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s3s4;s5;s7s9;s2;s3s10;s4;s5;s6s13;s6s8s9;s7s11s14;s16;s17;;;;s22;s22;;s11s20s23;s21s24s25;s12;s13;s14;s15;s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;/rC:6.0915,1.5061,0;6.0928,2.5162,0;2.6037,-.4989,0;.8679,-.4977,0;2.5967,2.5196,0;.8679,1.5135,0;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;0,1.0056,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.9882,7.1351,0;6.1034,5.0815,0;5.3388,4.437,0;6.8681,5.726,0;8.3973,7.015,0;4.5742,3.7925,0;7.6327,6.3705,0;4.0711,-1.643,0;-.5953,-1.6456,0;2.3515,4.366,0;-1.7228,.6983,0;9.1619,7.6594,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;-.4925,.0863,0;3.796,3.4064,0;-.1728,1.4748,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.3705,7.4573,0;6.6059,6.8128,0;6.6659,7.5174,0;6.4257,4.6992,0;5.7812,5.4638,0;5.6611,4.0547,0;5.0166,4.8193,0;7.1903,5.3437,0;6.5458,6.1083,0;8.7195,6.6326,0;8.075,7.3973,0;4.1919,3.4703,0;7.9549,5.9882,0;4.5634,-1.7305,0;-1.0876,-1.7334,0;1.859,4.28,0;-2.045,1.0807,0;9.6321,7.4895,0;

Duplicates ChEBI187771_s0_t0;ChEBI187771_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187771_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187771_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187771_s0_t0.sdf

Formula	C₂₇H₄₈O₅
MW	452.67
InChIKey	HULTZIXIJZAWNK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	13
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.3534
PSA	101.15
MR	128.736
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.13622
PM7_Total_Energy_ev	-5442.8694
PM7_Electronic_Energy_ev	-57087.41073
PM7_Dipole_Debye	2.70617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.161
PM7_LUMO_Energy_ev	2.47
PM7_COSMO_Area_square_ang	465.47
PM7_COSMO_Volue_cubic_ang	600
PM7_Electron_Affinity_ev	-2.47
PM7_Ionization_Energy_ev	10.161
PM7_Energy_Gap_ev	12.631
PM7_Global_Hardness_ev	6.3155
PM7_Global_Softness_ev	0.15834059061040298
PM7_Chemical_Potential_ev	-3.8455
PM7_Electronigativity_ev	3.8455
PM7_Back_Donation_Energy_ev	-1.578875
PM7_Electrophilicity_ev	1.1707600546275037
OPENEYE_Name	(2~{S},3~{S},5~{S},7~{R},8~{S},9~{R},10~{R},12~{S},13~{S},14~{R},17~{R})-17-[(1~{R},5~{S})-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-2,3,7,12-tetrol
SMILES	C1CC(C2(C1C3C(CC2O)C4(CC(C(CC4CC3O)O)O)C)C)C(C)CCCC(C)CO
Canonical_SMILES	OC[C@H](CCC[C@H]([C@H]1CC[C@H]2[C@@]1(C)[C@@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2[C@@]1(C)C[C@H](O)[C@H](C2)O)C)C
InChI	1/C27H48O5/c1-15(14-28)6-5-7-16(2)18-8-9-19-25-20(12-24(32)27(18,19)4)26(3)13-23(31)21(29)10-17(26)11-22(25)30/h15-25,28-32H,5-14H2,1-4H3
InChI_3D	1S/C27H48O5/c1-15(14-28)6-5-7-16(2)18-8-9-19-25-20(12-24(32)27(18,19)4)26(3)13-23(31)21(29)10-17(26)11-22(25)30/h15-25,28-32H,5-14H2,1-4H3/t15-,16+,17+,18+,19+,20+,21-,22+,23-,24-,25+,26+,27-/m0/s1
AuxInfo	1/0/N:21,20,18,19,22,24,23,2,1,4,3,5,6,25,27,26,8,11,7,9,13,12,15,14,10,16,17,32,29,28,31,30/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s3s4;s5;s7s9;s2;s3s10;s4;s5;s6s13;s6s8s9;s7s11s14;s16;s17;;;;s22;s22;;s11s20s23;s21s24s25;s12;s13;s14;s15;s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;/rC:6.0915,1.5061,0;6.0928,2.5162,0;2.6037,-.4989,0;.8679,-.4977,0;2.5967,2.5196,0;.8679,1.5135,0;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;0,1.0056,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.9882,7.1351,0;6.1034,5.0815,0;5.3388,4.437,0;6.8681,5.726,0;8.3973,7.015,0;4.5742,3.7925,0;7.6327,6.3705,0;4.0711,-1.643,0;-.5953,-1.6456,0;2.3515,4.366,0;-1.7228,.6983,0;9.1619,7.6594,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;-.4925,.0863,0;3.796,3.4064,0;-.1728,1.4748,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.3705,7.4573,0;6.6059,6.8128,0;6.6659,7.5174,0;6.4257,4.6992,0;5.7812,5.4638,0;5.6611,4.0547,0;5.0166,4.8193,0;7.1903,5.3437,0;6.5458,6.1083,0;8.7195,6.6326,0;8.075,7.3973,0;4.1919,3.4703,0;7.9549,5.9882,0;4.5634,-1.7305,0;-1.0876,-1.7334,0;1.859,4.28,0;-2.045,1.0807,0;9.6321,7.4895,0;
Duplicates	ChEBI187771_s0_t0;ChEBI187771_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187771_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187771_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187771_s0_t0.sdf