CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18431_s0 (7031)

Formula C₂₇H₄₆O₃

MW 418.66

InChIKey RXMHNAKZMGJANZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 5.3319

PSA 60.69

MR 125.938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.53026

PM7_Total_Energy_ev -4824.70829

PM7_Electronic_Energy_ev -48165.19577

PM7_Dipole_Debye 2.7678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev 1.029

PM7_COSMO_Area_square_ang 448.65

PM7_COSMO_Volue_cubic_ang 566.51

PM7_Electron_Affinity_ev -1.029

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 10.453

PM7_Global_Hardness_ev 5.2265

PM7_Global_Softness_ev 0.19133263178035015

PM7_Chemical_Potential_ev -4.1975

PM7_Electronigativity_ev 4.1975

PM7_Back_Donation_Energy_ev -1.306625

PM7_Electrophilicity_ev 1.6855454175834688

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

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCCC(C)CO)C)C)O

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

InChI 1/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3

InChI_3D 1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1

AuxInfo 1/0/N:21,20,18,19,22,24,23,6,4,7,5,8,9,3,1,25,27,26,2,15,14,12,11,10,13,16,17,30,29,28/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;;s7;s5;s1;s5;s4;s10s11s12;s6;s3s7;s2s8s11;s9s12s14;s16;s17;;;;s22;s22;;s14s20s23;s21s24s25;s10;s15;s25;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;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;/rC:2.6037,-.4989,0;1.7371,0,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;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;3.8155,-.9379,0;-.5953,-1.6456,0;9.1619,7.6594,0;2.6036,-.9989,0;1.1888,-.8812,0;.5468,-.881,0;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;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;.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;3.5474,4.2349,0;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;5.7812,5.4638,0;6.4257,4.6992,0;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;4.3078,-1.0253,0;-1.0876,-1.7334,0;9.6321,7.4895,0;

Duplicates ChEBI18431_s0;ChEBI76592;ChEBI193183

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18431_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18431_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18431_s0.sdf

Formula	C₂₇H₄₆O₃
MW	418.66
InChIKey	RXMHNAKZMGJANZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	5.3319
PSA	60.69
MR	125.938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.53026
PM7_Total_Energy_ev	-4824.70829
PM7_Electronic_Energy_ev	-48165.19577
PM7_Dipole_Debye	2.7678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	1.029
PM7_COSMO_Area_square_ang	448.65
PM7_COSMO_Volue_cubic_ang	566.51
PM7_Electron_Affinity_ev	-1.029
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	10.453
PM7_Global_Hardness_ev	5.2265
PM7_Global_Softness_ev	0.19133263178035015
PM7_Chemical_Potential_ev	-4.1975
PM7_Electronigativity_ev	4.1975
PM7_Back_Donation_Energy_ev	-1.306625
PM7_Electrophilicity_ev	1.6855454175834688
OPENEYE_Name	(3~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R},5~{R})-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-diol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCCC(C)CO)C)C)O
Canonical_SMILES	OC[C@@H](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2[C@H](O)C=C2[C@@]1(C)CC[C@@H](C2)O)C)C
InChI	1/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3
InChI_3D	1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1
AuxInfo	1/0/N:21,20,18,19,22,24,23,6,4,7,5,8,9,3,1,25,27,26,2,15,14,12,11,10,13,16,17,30,29,28/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;;s7;s5;s1;s5;s4;s10s11s12;s6;s3s7;s2s8s11;s9s12s14;s16;s17;;;;s22;s22;;s14s20s23;s21s24s25;s10;s15;s25;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;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;/rC:2.6037,-.4989,0;1.7371,0,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;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;3.8155,-.9379,0;-.5953,-1.6456,0;9.1619,7.6594,0;2.6036,-.9989,0;1.1888,-.8812,0;.5468,-.881,0;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;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;.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;3.5474,4.2349,0;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;5.7812,5.4638,0;6.4257,4.6992,0;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;4.3078,-1.0253,0;-1.0876,-1.7334,0;9.6321,7.4895,0;
Duplicates	ChEBI18431_s0;ChEBI76592;ChEBI193183
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18431_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18431_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18431_s0.sdf