CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178554 (94676)

Formula C₂₈H₄₆O₄

MW 446.67

InChIKey LHCJUGVREBOUPD-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 2

Chiral_Centers 11

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 4.71

logP 4.7553

PSA 77.76

MR 130.983

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.60321

PM7_Total_Energy_ev -5242.62633

PM7_Electronic_Energy_ev -54646.8434

PM7_Dipole_Debye 5.25896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev 0.305

PM7_COSMO_Area_square_ang 454.4

PM7_COSMO_Volue_cubic_ang 594.28

PM7_Electron_Affinity_ev -0.305

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 9.495

PM7_Global_Hardness_ev 4.7475

PM7_Global_Softness_ev 0.210637177461822

PM7_Chemical_Potential_ev -4.4425

PM7_Electronigativity_ev 4.4425

PM7_Back_Donation_Energy_ev -1.186875

PM7_Electrophilicity_ev 2.078547261716693

OPENEYE_Name (5~{R},6~{R},8~{S},9~{S},10~{R},11~{R},13~{R},14~{S},17~{R})-5,6,11-trihydroxy-10,13-dimethyl-17-[(1~{R},4~{S})-1,4,5-trimethylhexyl]-6,7,8,9,11,12,14,15,16,17-decahydro-4~{H}-cyclopenta[a]phenanthren-1-one

SMILES C1=CCC2(C(CC3C4CCC(C4(CC(C3C2(C1=O)C)O)C)C(C)CCC(C)C(C)C)O)O

Canonical_SMILES C[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)C(=O)C=CC2)O)O)C

InChI 1/C28H46O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16-22,24-25,29,31-32H,9-15H2,1-6H3

InChI_3D 1S/C28H46O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16-22,24-25,29,31-32H,9-15H2,1-6H3/t17-,18+,19-,20+,21-,22+,24+,25+,26+,27+,28-/m0/s1

AuxInfo 1/0/N:21,22,23,20,19,18,2,1,25,24,6,5,4,7,8,27,28,26,10,12,9,14,3,13,11,16,15,17,31,29,30,32/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;s5;s7s9;s10;s6;s7;s8s11;s3s11;s8s9s12;s4s13s15;s15;s16;;;;;;s24;s12s20s24;s21s22;s23s25s27;d3;s13;s14;s17;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s31;s32;/rC:0,1.0056,0;;.8679,1.5135,0;.8679,-.4977,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;2.6037,-.4989,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;1.7371,0,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.9882,7.1351,0;8.3973,7.0149,0;7.5125,4.9614,0;5.3388,4.437,0;6.1034,5.0815,0;4.5742,3.7925,0;7.6327,6.3705,0;6.8681,5.726,0;.8679,2.5135,0;3.7278,-1.8401,0;1.9981,4.1641,0;1.7351,-1.75,0;-.4337,1.2543,0;-.4326,-.2506,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;5.5408,3.4103,0;2.2824,-.882,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.6059,6.8128,0;7.3705,7.4573,0;6.6659,7.5174,0;8.7195,6.6326,0;8.075,7.3973,0;8.7796,7.3372,0;7.8949,5.2836,0;7.1302,4.6391,0;7.8348,4.5791,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7812,5.4638,0;6.4257,4.6992,0;4.1919,3.4703,0;7.9549,5.9882,0;6.5458,6.1083,0;3.5565,-2.3099,0;1.5057,4.2509,0;2.1678,-2.0005,0;

Duplicates ChEBI178554

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178554.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178554.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178554.sdf

Formula	C₂₈H₄₆O₄
MW	446.67
InChIKey	LHCJUGVREBOUPD-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	2
Chiral_Centers	11
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	4.71
logP	4.7553
PSA	77.76
MR	130.983
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.60321
PM7_Total_Energy_ev	-5242.62633
PM7_Electronic_Energy_ev	-54646.8434
PM7_Dipole_Debye	5.25896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	0.305
PM7_COSMO_Area_square_ang	454.4
PM7_COSMO_Volue_cubic_ang	594.28
PM7_Electron_Affinity_ev	-0.305
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	9.495
PM7_Global_Hardness_ev	4.7475
PM7_Global_Softness_ev	0.210637177461822
PM7_Chemical_Potential_ev	-4.4425
PM7_Electronigativity_ev	4.4425
PM7_Back_Donation_Energy_ev	-1.186875
PM7_Electrophilicity_ev	2.078547261716693
OPENEYE_Name	(5~{R},6~{R},8~{S},9~{S},10~{R},11~{R},13~{R},14~{S},17~{R})-5,6,11-trihydroxy-10,13-dimethyl-17-[(1~{R},4~{S})-1,4,5-trimethylhexyl]-6,7,8,9,11,12,14,15,16,17-decahydro-4~{H}-cyclopenta[a]phenanthren-1-one
SMILES	C1=CCC2(C(CC3C4CCC(C4(CC(C3C2(C1=O)C)O)C)C(C)CCC(C)C(C)C)O)O
Canonical_SMILES	C[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)C(=O)C=CC2)O)O)C
InChI	1/C28H46O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16-22,24-25,29,31-32H,9-15H2,1-6H3
InChI_3D	1S/C28H46O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16-22,24-25,29,31-32H,9-15H2,1-6H3/t17-,18+,19-,20+,21-,22+,24+,25+,26+,27+,28-/m0/s1
AuxInfo	1/0/N:21,22,23,20,19,18,2,1,25,24,6,5,4,7,8,27,28,26,10,12,9,14,3,13,11,16,15,17,31,29,30,32/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;s5;s7s9;s10;s6;s7;s8s11;s3s11;s8s9s12;s4s13s15;s15;s16;;;;;;s24;s12s20s24;s21s22;s23s25s27;d3;s13;s14;s17;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s31;s32;/rC:0,1.0056,0;;.8679,1.5135,0;.8679,-.4977,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;2.6037,-.4989,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;1.7371,0,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.9882,7.1351,0;8.3973,7.0149,0;7.5125,4.9614,0;5.3388,4.437,0;6.1034,5.0815,0;4.5742,3.7925,0;7.6327,6.3705,0;6.8681,5.726,0;.8679,2.5135,0;3.7278,-1.8401,0;1.9981,4.1641,0;1.7351,-1.75,0;-.4337,1.2543,0;-.4326,-.2506,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;5.5408,3.4103,0;2.2824,-.882,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.6059,6.8128,0;7.3705,7.4573,0;6.6659,7.5174,0;8.7195,6.6326,0;8.075,7.3973,0;8.7796,7.3372,0;7.8949,5.2836,0;7.1302,4.6391,0;7.8348,4.5791,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7812,5.4638,0;6.4257,4.6992,0;4.1919,3.4703,0;7.9549,5.9882,0;6.5458,6.1083,0;3.5565,-2.3099,0;1.5057,4.2509,0;2.1678,-2.0005,0;
Duplicates	ChEBI178554
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178554.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178554.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178554.sdf