CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188784_t0 (103072)

Formula C₃₁H₄₈O₄

MW 484.72

InChIKey LTGBMQYUNNUCHA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 6

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.41

logP 7.53

PSA 60.44

MR 143.366

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.709

PM7_Total_Energy_ev -5639.36414

PM7_Electronic_Energy_ev -54569.3369

PM7_Dipole_Debye 5.95867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.822

PM7_LUMO_Energy_ev -0.07

PM7_COSMO_Area_square_ang 543.97

PM7_COSMO_Volue_cubic_ang 646.32

PM7_Electron_Affinity_ev 0.07

PM7_Ionization_Energy_ev 9.822

PM7_Energy_Gap_ev 9.752

PM7_Global_Hardness_ev 4.876

PM7_Global_Softness_ev 0.20508613617719443

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.219

PM7_Electrophilicity_ev 2.508502461033634

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

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4OC(=O)CC(=O)CCCCCCCCC)C

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

InChI 1/C31H48O4/c1-4-5-6-7-8-9-10-11-23(32)21-29(34)35-28-15-14-26-25-13-12-22-20-24(33)16-18-30(22,2)27(25)17-19-31(26,28)3/h20,25-28H,4-19,21H2,1-3H3

InChI_3D 1S/C31H48O4/c1-4-5-6-7-8-9-10-11-23(32)21-29(34)35-28-15-14-26-25-13-12-22-20-24(33)16-18-30(22,2)27(25)17-19-31(26,28)3/h20,25-28H,4-19,21H2,1-3H3/t25-,26-,27-,28-,30-,31-/m0/s1

AuxInfo 1/0/N:22,20,21,25,27,29,31,30,28,26,24,6,8,10,12,7,11,9,13,1,23,2,4,3,14,16,15,17,5,18,19,33,32,34,35/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;;s10;s11;s8;s11s14;s10s14;s12;s2s9s15;s13s16s17;s18;s19;;s4s5;s4;s22;s24;s25;s26;s27;s28;s29s30;d3;d4;d5;s5s17;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:.8679,-.4977,0;1.7371,0,0;;3.1418,6.8357,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-5.718,5.2531,0;3.7863,6.071,0;2.1574,6.6598,0;-4.7336,5.429,0;1.173,6.484,0;-3.7491,5.6048,0;.1885,6.3082,0;-2.7647,5.7807,0;-.7959,6.1323,0;-1.7803,5.9565,0;-.8653,-.5013,0;3.4817,7.7761,0;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;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-5.6301,4.7609,0;-5.8059,5.7454,0;-6.2102,5.1652,0;3.404,5.7488,0;4.1686,6.3933,0;2.2453,6.1676,0;2.0695,7.152,0;-4.8215,5.9212,0;-4.6456,4.9368,0;1.2609,5.9918,0;1.085,6.9762,0;-3.8371,6.097,0;-3.6612,5.1126,0;.2765,5.8159,0;.1006,6.8004,0;-2.8526,6.2729,0;-2.6768,5.2884,0;-.708,5.6401,0;-.8838,6.6245,0;-1.8682,6.4487,0;-1.6924,5.4643,0;

Duplicates ChEBI188784_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188784_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188784_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188784_t0.sdf

Formula	C₃₁H₄₈O₄
MW	484.72
InChIKey	LTGBMQYUNNUCHA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	6
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.41
logP	7.53
PSA	60.44
MR	143.366
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.709
PM7_Total_Energy_ev	-5639.36414
PM7_Electronic_Energy_ev	-54569.3369
PM7_Dipole_Debye	5.95867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.822
PM7_LUMO_Energy_ev	-0.07
PM7_COSMO_Area_square_ang	543.97
PM7_COSMO_Volue_cubic_ang	646.32
PM7_Electron_Affinity_ev	0.07
PM7_Ionization_Energy_ev	9.822
PM7_Energy_Gap_ev	9.752
PM7_Global_Hardness_ev	4.876
PM7_Global_Softness_ev	0.20508613617719443
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.219
PM7_Electrophilicity_ev	2.508502461033634
OPENEYE_Name	[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-oxododecanoate
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4OC(=O)CC(=O)CCCCCCCCC)C
Canonical_SMILES	CCCCCCCCCC(=O)CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI	1/C31H48O4/c1-4-5-6-7-8-9-10-11-23(32)21-29(34)35-28-15-14-26-25-13-12-22-20-24(33)16-18-30(22,2)27(25)17-19-31(26,28)3/h20,25-28H,4-19,21H2,1-3H3
InChI_3D	1S/C31H48O4/c1-4-5-6-7-8-9-10-11-23(32)21-29(34)35-28-15-14-26-25-13-12-22-20-24(33)16-18-30(22,2)27(25)17-19-31(26,28)3/h20,25-28H,4-19,21H2,1-3H3/t25-,26-,27-,28-,30-,31-/m0/s1
AuxInfo	1/0/N:22,20,21,25,27,29,31,30,28,26,24,6,8,10,12,7,11,9,13,1,23,2,4,3,14,16,15,17,5,18,19,33,32,34,35/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;;s10;s11;s8;s11s14;s10s14;s12;s2s9s15;s13s16s17;s18;s19;;s4s5;s4;s22;s24;s25;s26;s27;s28;s29s30;d3;d4;d5;s5s17;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:.8679,-.4977,0;1.7371,0,0;;3.1418,6.8357,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-5.718,5.2531,0;3.7863,6.071,0;2.1574,6.6598,0;-4.7336,5.429,0;1.173,6.484,0;-3.7491,5.6048,0;.1885,6.3082,0;-2.7647,5.7807,0;-.7959,6.1323,0;-1.7803,5.9565,0;-.8653,-.5013,0;3.4817,7.7761,0;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;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-5.6301,4.7609,0;-5.8059,5.7454,0;-6.2102,5.1652,0;3.404,5.7488,0;4.1686,6.3933,0;2.2453,6.1676,0;2.0695,7.152,0;-4.8215,5.9212,0;-4.6456,4.9368,0;1.2609,5.9918,0;1.085,6.9762,0;-3.8371,6.097,0;-3.6612,5.1126,0;.2765,5.8159,0;.1006,6.8004,0;-2.8526,6.2729,0;-2.6768,5.2884,0;-.708,5.6401,0;-.8838,6.6245,0;-1.8682,6.4487,0;-1.6924,5.4643,0;
Duplicates	ChEBI188784_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188784_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188784_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188784_t0.sdf