CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178556 (94678)

Formula C₂₈H₄₆O₄

MW 446.67

InChIKey HIFMMQXBNMUCMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.8994

PSA 77.76

MR 130.983

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.22365

PM7_Total_Energy_ev -5243.47503

PM7_Electronic_Energy_ev -53515.74872

PM7_Dipole_Debye 5.45149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev 0.521

PM7_COSMO_Area_square_ang 459.65

PM7_COSMO_Volue_cubic_ang 593.64

PM7_Electron_Affinity_ev -0.521

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 9.852

PM7_Global_Hardness_ev 4.926

PM7_Global_Softness_ev 0.20300446609825415

PM7_Chemical_Potential_ev -4.405

PM7_Electronigativity_ev 4.405

PM7_Back_Donation_Energy_ev -1.2315

PM7_Electrophilicity_ev 1.9695518676410881

OPENEYE_Name (2~{S},5~{S})-2-[(3~{S},5~{S},6~{S},8~{S},10~{S},13~{S},14~{S},17~{S})-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-5,6-dimethyl-heptan-4-one

SMILES C1=C2C(CC(C3C2(CCC(C3)O)C)O)C4CCC(C4(C1)C)C(C)(CC(=O)C(C)C(C)C)O

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1C2=CC[C@]2([C@H]1CC[C@@H]2[C@](CC(=O)[C@H](C(C)C)C)(O)C)C)C

InChI 1/C28H46O4/c1-16(2)17(3)24(31)15-28(6,32)25-8-7-20-19-14-23(30)22-13-18(29)9-11-26(22,4)21(19)10-12-27(20,25)5/h10,16-20,22-23,25,29-30,32H,7-9,11-15H2,1-6H3

InChI_3D 1S/C28H46O4/c1-16(2)17(3)24(31)15-28(6,32)25-8-7-20-19-14-23(30)22-13-18(29)9-11-26(22,4)21(19)10-12-27(20,25)5/h10,16-20,22-23,25,29-30,32H,7-9,11-15H2,1-6H3/t17-,18-,19-,20-,22+,23-,25-,26+,27-,28-/m0/s1

AuxInfo 1/0/N:22,23,21,19,20,24,5,6,7,1,8,4,10,9,25,27,26,15,11,12,2,13,16,3,14,17,18,28,30,31,29,32/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;s7;;;s2s9;s5s11;s10;s6;s7s10;s9s13;s2s8s13;s4s12s14;s17;s18;;;;;s3;s3s21;s22s23s26;s14s24s25;d3;s15;s16;s28;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s30;s31;s32;/rC:2.5967,2.5196,0;2.6012,1.5123,0;4.211,5.7751,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;;2.6037,-.4989,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.6105,7.0555,0;5.8313,7.316,0;6.4318,6.0357,0;3.4464,5.1306,0;4.8555,5.0105,0;4.5509,6.7155,0;5.4914,6.3756,0;4.0909,4.366,0;3.2266,5.5992,0;-.5953,-1.6456,0;3.7278,-1.8401,0;3.3262,3.7215,0;2.1634,2.7691,0;3.1535,3.4072,0;3.796,3.4064,0;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;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;3.4764,1.5071,0;4.4764,1.0252,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.4405,6.5852,0;3.7804,7.5257,0;3.1402,7.2254,0;5.3611,7.486,0;6.3015,7.1461,0;6.0013,7.7863,0;6.6018,6.5059,0;6.2618,5.5654,0;6.902,5.8657,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.1777,4.6282,0;5.2378,5.3327,0;4.7209,7.1858,0;5.3214,5.9054,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;3.4142,3.2293,0;

Duplicates ChEBI178556;ChEBI178558

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178556.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178556.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178556.sdf

Formula	C₂₈H₄₆O₄
MW	446.67
InChIKey	HIFMMQXBNMUCMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.8994
PSA	77.76
MR	130.983
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.22365
PM7_Total_Energy_ev	-5243.47503
PM7_Electronic_Energy_ev	-53515.74872
PM7_Dipole_Debye	5.45149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	0.521
PM7_COSMO_Area_square_ang	459.65
PM7_COSMO_Volue_cubic_ang	593.64
PM7_Electron_Affinity_ev	-0.521
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	9.852
PM7_Global_Hardness_ev	4.926
PM7_Global_Softness_ev	0.20300446609825415
PM7_Chemical_Potential_ev	-4.405
PM7_Electronigativity_ev	4.405
PM7_Back_Donation_Energy_ev	-1.2315
PM7_Electrophilicity_ev	1.9695518676410881
OPENEYE_Name	(2~{S},5~{S})-2-[(3~{S},5~{S},6~{S},8~{S},10~{S},13~{S},14~{S},17~{S})-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-5,6-dimethyl-heptan-4-one
SMILES	C1=C2C(CC(C3C2(CCC(C3)O)C)O)C4CCC(C4(C1)C)C(C)(CC(=O)C(C)C(C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1C2=CC[C@]2([C@H]1CC[C@@H]2[C@](CC(=O)[C@H](C(C)C)C)(O)C)C)C
InChI	1/C28H46O4/c1-16(2)17(3)24(31)15-28(6,32)25-8-7-20-19-14-23(30)22-13-18(29)9-11-26(22,4)21(19)10-12-27(20,25)5/h10,16-20,22-23,25,29-30,32H,7-9,11-15H2,1-6H3
InChI_3D	1S/C28H46O4/c1-16(2)17(3)24(31)15-28(6,32)25-8-7-20-19-14-23(30)22-13-18(29)9-11-26(22,4)21(19)10-12-27(20,25)5/h10,16-20,22-23,25,29-30,32H,7-9,11-15H2,1-6H3/t17-,18-,19-,20-,22+,23-,25-,26+,27-,28-/m0/s1
AuxInfo	1/0/N:22,23,21,19,20,24,5,6,7,1,8,4,10,9,25,27,26,15,11,12,2,13,16,3,14,17,18,28,30,31,29,32/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;s7;;;s2s9;s5s11;s10;s6;s7s10;s9s13;s2s8s13;s4s12s14;s17;s18;;;;;s3;s3s21;s22s23s26;s14s24s25;d3;s15;s16;s28;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s30;s31;s32;/rC:2.5967,2.5196,0;2.6012,1.5123,0;4.211,5.7751,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;;2.6037,-.4989,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.6105,7.0555,0;5.8313,7.316,0;6.4318,6.0357,0;3.4464,5.1306,0;4.8555,5.0105,0;4.5509,6.7155,0;5.4914,6.3756,0;4.0909,4.366,0;3.2266,5.5992,0;-.5953,-1.6456,0;3.7278,-1.8401,0;3.3262,3.7215,0;2.1634,2.7691,0;3.1535,3.4072,0;3.796,3.4064,0;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;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;3.4764,1.5071,0;4.4764,1.0252,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.4405,6.5852,0;3.7804,7.5257,0;3.1402,7.2254,0;5.3611,7.486,0;6.3015,7.1461,0;6.0013,7.7863,0;6.6018,6.5059,0;6.2618,5.5654,0;6.902,5.8657,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.1777,4.6282,0;5.2378,5.3327,0;4.7209,7.1858,0;5.3214,5.9054,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;3.4142,3.2293,0;
Duplicates	ChEBI178556;ChEBI178558
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178556.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178556.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178556.sdf