CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34979 (11401)

Formula C₂₆H₃₄O₃

MW 394.55

InChIKey ZGDZDAPCWHIIKB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 5.8238

PSA 43.37

MR 115.471

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.03286

PM7_Total_Energy_ev -4539.82974

PM7_Electronic_Energy_ev -42417.73201

PM7_Dipole_Debye 4.57702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.89

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 400.38

PM7_COSMO_Volue_cubic_ang 502.92

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 9.89

PM7_Energy_Gap_ev 9.308

PM7_Global_Hardness_ev 4.654

PM7_Global_Softness_ev 0.21486892995272883

PM7_Chemical_Potential_ev -5.236

PM7_Electronigativity_ev 5.236

PM7_Back_Donation_Energy_ev -1.1635

PM7_Electrophilicity_ev 2.945390631714654

OPENEYE_Name [(5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2CCC3C2(CCC4C3CCC5C4(CCC(=O)C5)C)C

Canonical_SMILES O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)c1ccccc1)C)C

InChI 1/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18,20-23H,8-16H2,1-2H3

InChI_3D 1S/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18,20-23H,8-16H2,1-2H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1

AuxInfo 1/0/N:25,26,1,2,3,4,5,12,13,14,16,9,15,11,17,10,6,18,7,19,20,21,22,8,23,24,27,28,29/E:(4,5)(6,7)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s7;s9;;s12;;;s14;s15;s10s12;s13;s14s19;s15s19;s16;s11s18s21;s17s20s22;s23;s24;d7;d8;s8s22;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:2.4906,7.6082,0;2.1479,6.6687,0;3.4746,7.7869,0;2.7958,5.9001,0;4.1224,7.0183,0;3.7863,6.071,0;;4.4308,5.3064,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;-.8653,-.5013,0;5.4152,5.4823,0;4.0908,4.366,0;2.1684,7.9905,0;1.6556,6.5815,0;3.6438,8.2574,0;2.6244,5.4304,0;4.6143,7.1077,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;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;

Duplicates ChEBI34979

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34979.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34979.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34979.sdf

Formula	C₂₆H₃₄O₃
MW	394.55
InChIKey	ZGDZDAPCWHIIKB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	5.8238
PSA	43.37
MR	115.471
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.03286
PM7_Total_Energy_ev	-4539.82974
PM7_Electronic_Energy_ev	-42417.73201
PM7_Dipole_Debye	4.57702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.89
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	400.38
PM7_COSMO_Volue_cubic_ang	502.92
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	9.89
PM7_Energy_Gap_ev	9.308
PM7_Global_Hardness_ev	4.654
PM7_Global_Softness_ev	0.21486892995272883
PM7_Chemical_Potential_ev	-5.236
PM7_Electronigativity_ev	5.236
PM7_Back_Donation_Energy_ev	-1.1635
PM7_Electrophilicity_ev	2.945390631714654
OPENEYE_Name	[(5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2CCC3C2(CCC4C3CCC5C4(CCC(=O)C5)C)C
Canonical_SMILES	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)c1ccccc1)C)C
InChI	1/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18,20-23H,8-16H2,1-2H3
InChI_3D	1S/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18,20-23H,8-16H2,1-2H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1
AuxInfo	1/0/N:25,26,1,2,3,4,5,12,13,14,16,9,15,11,17,10,6,18,7,19,20,21,22,8,23,24,27,28,29/E:(4,5)(6,7)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s7;s9;;s12;;;s14;s15;s10s12;s13;s14s19;s15s19;s16;s11s18s21;s17s20s22;s23;s24;d7;d8;s8s22;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:2.4906,7.6082,0;2.1479,6.6687,0;3.4746,7.7869,0;2.7958,5.9001,0;4.1224,7.0183,0;3.7863,6.071,0;;4.4308,5.3064,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;-.8653,-.5013,0;5.4152,5.4823,0;4.0908,4.366,0;2.1684,7.9905,0;1.6556,6.5815,0;3.6438,8.2574,0;2.6244,5.4304,0;4.6143,7.1077,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;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;
Duplicates	ChEBI34979
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34979.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34979.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34979.sdf