CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193181 (106563)

Formula C₂₇H₄₄O₄

MW 432.64

InChIKey VPOAVTZKTUOUHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 9

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 3.59

logP 4.6534

PSA 77.76

MR 126.176

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.71794

PM7_Total_Energy_ev -5093.61671

PM7_Electronic_Energy_ev -50679.55146

PM7_Dipole_Debye 5.32732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev 0.537

PM7_COSMO_Area_square_ang 448.67

PM7_COSMO_Volue_cubic_ang 569.88

PM7_Electron_Affinity_ev -0.537

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 9.873

PM7_Global_Hardness_ev 4.9365

PM7_Global_Softness_ev 0.20257267294641954

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -1.234125

PM7_Electrophilicity_ev 1.960457839562443

OPENEYE_Name (2~{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-6-methyl-heptan-4-one

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

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

InChI 1/C27H44O4/c1-16(2)12-18(29)15-27(5,31)24-7-6-20-19-14-23(30)22-13-17(28)8-10-25(22,3)21(19)9-11-26(20,24)4/h9,16-17,19-20,22-24,28,30-31H,6-8,10-15H2,1-5H3

InChI_3D 1S/C27H44O4/c1-16(2)12-18(29)15-27(5,31)24-7-6-20-19-14-23(30)22-13-17(28)8-10-25(22,3)21(19)9-11-26(20,24)4/h9,16-17,19-20,22-24,28,30-31H,6-8,10-15H2,1-5H3/t17-,19-,20-,22+,23-,24-,25+,26-,27-/m0/s1

AuxInfo 1/0/N:21,22,19,20,23,5,6,7,1,8,4,24,10,9,25,26,15,3,11,12,2,13,16,14,17,18,27,29,28,30,31/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;s7;;;s2s9;s5s11;s10;s6;s7s10;s9s13;s2s8s13;s4s12s14;s17;s18;;;;s3;s3;s21s22s24;s14s23s25;d3;s15;s16;s27;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;s25;s25;s26;s29;s30;s31;/rC:2.5967,2.5196,0;2.6012,1.5123,0;6.1034,5.0815,0;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;8.3243,5.3421,0;8.9248,4.0617,0;3.9297,4.5571,0;7.0439,4.7416,0;5.3388,4.437,0;7.9843,4.4016,0;4.5742,3.7925,0;5.9276,6.0659,0;-.5953,-1.6456,0;3.7278,-1.8401,0;3.8096,3.148,0;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;7.8541,5.512,0;8.7945,5.1721,0;8.4942,5.8123,0;9.0948,4.5319,0;8.7548,3.5915,0;9.395,3.8917,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.2139,5.2118,0;6.8739,4.2713,0;5.0166,4.8193,0;5.6611,4.0547,0;7.8144,3.9314,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;3.8975,2.6558,0;

Duplicates ChEBI193181

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193181.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193181.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193181.sdf

Formula	C₂₇H₄₄O₄
MW	432.64
InChIKey	VPOAVTZKTUOUHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	9
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	3.59
logP	4.6534
PSA	77.76
MR	126.176
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.71794
PM7_Total_Energy_ev	-5093.61671
PM7_Electronic_Energy_ev	-50679.55146
PM7_Dipole_Debye	5.32732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	0.537
PM7_COSMO_Area_square_ang	448.67
PM7_COSMO_Volue_cubic_ang	569.88
PM7_Electron_Affinity_ev	-0.537
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	9.873
PM7_Global_Hardness_ev	4.9365
PM7_Global_Softness_ev	0.20257267294641954
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-1.234125
PM7_Electrophilicity_ev	1.960457839562443
OPENEYE_Name	(2~{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-6-methyl-heptan-4-one
SMILES	C1=C2C(CC(C3C2(CCC(C3)O)C)O)C4CCC(C4(C1)C)C(C)(CC(=O)CC(C)C)O
Canonical_SMILES	CC(CC(=O)C[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)(O)C)C
InChI	1/C27H44O4/c1-16(2)12-18(29)15-27(5,31)24-7-6-20-19-14-23(30)22-13-17(28)8-10-25(22,3)21(19)9-11-26(20,24)4/h9,16-17,19-20,22-24,28,30-31H,6-8,10-15H2,1-5H3
InChI_3D	1S/C27H44O4/c1-16(2)12-18(29)15-27(5,31)24-7-6-20-19-14-23(30)22-13-17(28)8-10-25(22,3)21(19)9-11-26(20,24)4/h9,16-17,19-20,22-24,28,30-31H,6-8,10-15H2,1-5H3/t17-,19-,20-,22+,23-,24-,25+,26-,27-/m0/s1
AuxInfo	1/0/N:21,22,19,20,23,5,6,7,1,8,4,24,10,9,25,26,15,3,11,12,2,13,16,14,17,18,27,29,28,30,31/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;s7;;;s2s9;s5s11;s10;s6;s7s10;s9s13;s2s8s13;s4s12s14;s17;s18;;;;s3;s3;s21s22s24;s14s23s25;d3;s15;s16;s27;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;s25;s25;s26;s29;s30;s31;/rC:2.5967,2.5196,0;2.6012,1.5123,0;6.1034,5.0815,0;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;8.3243,5.3421,0;8.9248,4.0617,0;3.9297,4.5571,0;7.0439,4.7416,0;5.3388,4.437,0;7.9843,4.4016,0;4.5742,3.7925,0;5.9276,6.0659,0;-.5953,-1.6456,0;3.7278,-1.8401,0;3.8096,3.148,0;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;7.8541,5.512,0;8.7945,5.1721,0;8.4942,5.8123,0;9.0948,4.5319,0;8.7548,3.5915,0;9.395,3.8917,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.2139,5.2118,0;6.8739,4.2713,0;5.0166,4.8193,0;5.6611,4.0547,0;7.8144,3.9314,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;3.8975,2.6558,0;
Duplicates	ChEBI193181
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193181.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193181.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193181.sdf