CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31893 (9873)

Formula C₂₇H₄₀O₃

MW 412.61

InChIKey TXLCJMHILCSZJG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

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 6.16

logP 6.4005

PSA 43.37

MR 122.084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.02699

PM7_Total_Energy_ev -4744.45132

PM7_Electronic_Energy_ev -44859.20516

PM7_Dipole_Debye 6.29752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.761

PM7_LUMO_Energy_ev 0.013

PM7_COSMO_Area_square_ang 445.02

PM7_COSMO_Volue_cubic_ang 546.15

PM7_Electron_Affinity_ev -0.013

PM7_Ionization_Energy_ev 9.761

PM7_Energy_Gap_ev 9.774

PM7_Global_Hardness_ev 4.887

PM7_Global_Softness_ev 0.2046245140167792

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -1.22175

PM7_Electrophilicity_ev 2.4305172907714345

OPENEYE_Name [(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] 3-cyclohexylpropanoate

SMILES C1=C2CCC3C(C2CCC1=O)CCC4(C3CCC4OC(=O)CCC5CCCCC5)C

Canonical_SMILES O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)CCC1CCCCC1

InChI 1/C27H40O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h17-18,21-25H,2-16H2,1H3

InChI_3D 1S/C27H40O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h17-18,21-25H,2-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1

AuxInfo 1/0/N:25,9,10,11,14,15,27,5,6,7,8,12,16,26,13,17,1,22,2,3,18,20,19,21,23,4,24,28,29,30/E:(3,4)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;s9;;;s10;s11;s12;s13;s2s8;s7;s13s18s19;s12s19;s14s15;s16;s17s21s23;s24;s4;s22s26;d3;d4;s4s23;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s27;s27;/rC:.8679,-.4977,0;1.7371,0,0;;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;.0326,8.5145,0;.3759,7.5753,0;.67,9.2852,0;6.0915,1.5061,0;2.5967,2.5196,0;1.3665,7.4049,0;1.6607,9.1147,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;2.014,8.1737,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;3.7863,6.071,0;3.1418,6.8357,0;-.8653,-.5013,0;5.4152,5.4823,0;4.0908,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;-.2907,8.8959,0;-.3996,8.2632,0;-.1163,7.4873,0;.3775,7.0753,0;.8386,9.7559,0;.2355,9.5325,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;1.1966,6.9346,0;1.7996,7.155,0;2.1523,9.2056,0;1.6576,9.6147,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;2.4454,8.4264,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.1686,6.3933,0;3.404,5.7488,0;2.7595,6.5134,0;3.5241,7.1579,0;

Duplicates ChEBI31893

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31893.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31893.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31893.sdf

Formula	C₂₇H₄₀O₃
MW	412.61
InChIKey	TXLCJMHILCSZJG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
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	6.16
logP	6.4005
PSA	43.37
MR	122.084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.02699
PM7_Total_Energy_ev	-4744.45132
PM7_Electronic_Energy_ev	-44859.20516
PM7_Dipole_Debye	6.29752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.761
PM7_LUMO_Energy_ev	0.013
PM7_COSMO_Area_square_ang	445.02
PM7_COSMO_Volue_cubic_ang	546.15
PM7_Electron_Affinity_ev	-0.013
PM7_Ionization_Energy_ev	9.761
PM7_Energy_Gap_ev	9.774
PM7_Global_Hardness_ev	4.887
PM7_Global_Softness_ev	0.2046245140167792
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-1.22175
PM7_Electrophilicity_ev	2.4305172907714345
OPENEYE_Name	[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] 3-cyclohexylpropanoate
SMILES	C1=C2CCC3C(C2CCC1=O)CCC4(C3CCC4OC(=O)CCC5CCCCC5)C
Canonical_SMILES	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)CCC1CCCCC1
InChI	1/C27H40O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h17-18,21-25H,2-16H2,1H3
InChI_3D	1S/C27H40O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h17-18,21-25H,2-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1
AuxInfo	1/0/N:25,9,10,11,14,15,27,5,6,7,8,12,16,26,13,17,1,22,2,3,18,20,19,21,23,4,24,28,29,30/E:(3,4)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;s9;;;s10;s11;s12;s13;s2s8;s7;s13s18s19;s12s19;s14s15;s16;s17s21s23;s24;s4;s22s26;d3;d4;s4s23;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s27;s27;/rC:.8679,-.4977,0;1.7371,0,0;;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;.0326,8.5145,0;.3759,7.5753,0;.67,9.2852,0;6.0915,1.5061,0;2.5967,2.5196,0;1.3665,7.4049,0;1.6607,9.1147,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;2.014,8.1737,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;3.7863,6.071,0;3.1418,6.8357,0;-.8653,-.5013,0;5.4152,5.4823,0;4.0908,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;-.2907,8.8959,0;-.3996,8.2632,0;-.1163,7.4873,0;.3775,7.0753,0;.8386,9.7559,0;.2355,9.5325,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;1.1966,6.9346,0;1.7996,7.155,0;2.1523,9.2056,0;1.6576,9.6147,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;2.4454,8.4264,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.1686,6.3933,0;3.404,5.7488,0;2.7595,6.5134,0;3.5241,7.1579,0;
Duplicates	ChEBI31893
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31893.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31893.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31893.sdf