CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183047 (97931)

Formula C₂₆H₄₀O₃

MW 400.6

InChIKey WCCDJKJOBCIYJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

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 6.14

logP 5.9682

PSA 43.37

MR 119.131

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.98368

PM7_Total_Energy_ev -4621.14964

PM7_Electronic_Energy_ev -45767.54703

PM7_Dipole_Debye 2.10632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev 0.871

PM7_COSMO_Area_square_ang 429.24

PM7_COSMO_Volue_cubic_ang 539.1

PM7_Electron_Affinity_ev -0.871

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 10.733

PM7_Global_Hardness_ev 5.3665

PM7_Global_Softness_ev 0.18634119072020872

PM7_Chemical_Potential_ev -4.4955

PM7_Electronigativity_ev 4.4955

PM7_Back_Donation_Energy_ev -1.341625

PM7_Electrophilicity_ev 1.8829330336345849

OPENEYE_Name [(3~{S},5~{R},6~{R},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-6-acetonyl-10,13-dimethyl-17-vinyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] acetate

SMILES C=CC1CCC2C1(CCC3C2CC(C4C3(CCC(C4)OC(=O)C)C)CC(=O)C)C

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

InChI 1/C26H40O3/c1-6-19-7-8-22-21-14-18(13-16(2)27)24-15-20(29-17(3)28)9-11-26(24,5)23(21)10-12-25(19,22)4/h6,18-24H,1,7-15H2,2-5H3

InChI_3D 1S/C26H40O3/c1-6-19-7-8-22-21-14-18(13-16(2)27)24-15-20(29-17(3)28)9-11-26(24,5)23(21)10-12-25(19,22)4/h6,18-24H,1,7-15H2,2-5H3/t18-,19-,20-,21-,22-,23-,24+,25+,26+/m0/s1

AuxInfo 1/0/N:1,22,23,24,25,2,5,6,8,7,10,9,26,11,12,3,4,18,13,19,16,14,15,17,20,21,27,28,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;;s7;s8;;;s2s5;s6;s7;s11s14s15;s12;s11s17;s8s12;s9s13s14;s10s15s17;s3;s4;s20;s21;s3s18;d3;d4;s4s19;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:6.0059,5.3067,0;6.3461,4.3663,0;4.3701,-2.6065,0;-2.3657,-.4645,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;5.2187,3.0279,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;1.7371,0,0;2.6037,-.4989,0;;4.349,2.5184,0;1.7358,1.0056,0;5.355,-2.4335,0;-3.3507,-.2918,0;5.2163,2.0206,0;.8686,.5076,0;3.7278,-1.8401,0;4.0276,-3.546,0;-2.0228,-1.4038,0;-1.7237,.3022,0;6.328,5.6891,0;5.5137,5.3944,0;6.8384,4.2786,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;4.8965,3.4102,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;2.1698,.2505,0;2.2824,-.882,0;-.1701,-.4702,0;5.4416,-2.9259,0;5.2685,-1.941,0;5.8475,-2.3469,0;-3.4371,-.7843,0;-3.2644,.2007,0;-3.8432,-.2054,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.111,-1.519,0;3.3446,-2.1613,0;

Duplicates ChEBI183047

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183047.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183047.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183047.sdf

Formula	C₂₆H₄₀O₃
MW	400.6
InChIKey	WCCDJKJOBCIYJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
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	6.14
logP	5.9682
PSA	43.37
MR	119.131
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.98368
PM7_Total_Energy_ev	-4621.14964
PM7_Electronic_Energy_ev	-45767.54703
PM7_Dipole_Debye	2.10632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	0.871
PM7_COSMO_Area_square_ang	429.24
PM7_COSMO_Volue_cubic_ang	539.1
PM7_Electron_Affinity_ev	-0.871
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	10.733
PM7_Global_Hardness_ev	5.3665
PM7_Global_Softness_ev	0.18634119072020872
PM7_Chemical_Potential_ev	-4.4955
PM7_Electronigativity_ev	4.4955
PM7_Back_Donation_Energy_ev	-1.341625
PM7_Electrophilicity_ev	1.8829330336345849
OPENEYE_Name	[(3~{S},5~{R},6~{R},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-6-acetonyl-10,13-dimethyl-17-vinyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] acetate
SMILES	C=CC1CCC2C1(CCC3C2CC(C4C3(CCC(C4)OC(=O)C)C)CC(=O)C)C
Canonical_SMILES	C=C[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)C)CC(=O)C
InChI	1/C26H40O3/c1-6-19-7-8-22-21-14-18(13-16(2)27)24-15-20(29-17(3)28)9-11-26(24,5)23(21)10-12-25(19,22)4/h6,18-24H,1,7-15H2,2-5H3
InChI_3D	1S/C26H40O3/c1-6-19-7-8-22-21-14-18(13-16(2)27)24-15-20(29-17(3)28)9-11-26(24,5)23(21)10-12-25(19,22)4/h6,18-24H,1,7-15H2,2-5H3/t18-,19-,20-,21-,22-,23-,24+,25+,26+/m0/s1
AuxInfo	1/0/N:1,22,23,24,25,2,5,6,8,7,10,9,26,11,12,3,4,18,13,19,16,14,15,17,20,21,27,28,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;;s7;s8;;;s2s5;s6;s7;s11s14s15;s12;s11s17;s8s12;s9s13s14;s10s15s17;s3;s4;s20;s21;s3s18;d3;d4;s4s19;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:6.0059,5.3067,0;6.3461,4.3663,0;4.3701,-2.6065,0;-2.3657,-.4645,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;5.2187,3.0279,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;1.7371,0,0;2.6037,-.4989,0;;4.349,2.5184,0;1.7358,1.0056,0;5.355,-2.4335,0;-3.3507,-.2918,0;5.2163,2.0206,0;.8686,.5076,0;3.7278,-1.8401,0;4.0276,-3.546,0;-2.0228,-1.4038,0;-1.7237,.3022,0;6.328,5.6891,0;5.5137,5.3944,0;6.8384,4.2786,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;4.8965,3.4102,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;2.1698,.2505,0;2.2824,-.882,0;-.1701,-.4702,0;5.4416,-2.9259,0;5.2685,-1.941,0;5.8475,-2.3469,0;-3.4371,-.7843,0;-3.2644,.2007,0;-3.8432,-.2054,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.111,-1.519,0;3.3446,-2.1613,0;
Duplicates	ChEBI183047
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183047.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183047.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183047.sdf