CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34746 (11222)

Formula C₂₇H₃₂O₃

MW 404.55

InChIKey LQWSQQKTZLDGME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.57

logP 5.7929

PSA 46.53

MR 120.058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.21432

PM7_Total_Energy_ev -4635.37527

PM7_Electronic_Energy_ev -41600.42629

PM7_Dipole_Debye 3.46985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 428.37

PM7_COSMO_Volue_cubic_ang 511.21

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 8.964

PM7_Global_Hardness_ev 4.482

PM7_Global_Softness_ev 0.22311468094600626

PM7_Chemical_Potential_ev -4.353

PM7_Electronigativity_ev 4.353

PM7_Back_Donation_Energy_ev -1.1205

PM7_Electrophilicity_ev 2.1138564257028114

OPENEYE_Name [(8~{R},9~{S},13~{S},14~{S},17~{S})-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate

SMILES c1ccc(cc1)CCC(=O)OC2CCC3C2(CCC4C3CCc5c4ccc(c5)O)C

Canonical_SMILES O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)CCc1ccccc1

InChI 1/C27H32O3/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/h2-6,9,11,17,22-25,28H,7-8,10,12-16H2,1H3

InChI_3D 1S/C27H32O3/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/h2-6,9,11,17,22-25,28H,7-8,10,12-16H2,1H3/t22-,23-,24+,25+,27+/m1/s1

AuxInfo 1/0/N:25,1,2,3,5,6,26,14,7,15,4,17,18,27,16,19,8,11,10,12,9,20,21,22,23,13,24,29,28,30/E:(3,4)(5,6)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;s10;s14;;;s17;s16;s9s16;s15s20;s17s21;s18;s19s22s23;s24;s11;s13s26;d13;s12;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s27;s27;s29;/rC:1.2016,9.1375,0;.859,8.198,0;2.1856,9.3162,0;.8679,1.5135,0;1.5068,7.4294,0;2.8334,8.5476,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;2.4973,7.6003,0;;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;3.1418,6.8357,0;3.7863,6.071,0;5.4152,5.4823,0;-.8653,-.5013,0;4.0908,4.366,0;.8794,9.5198,0;.3666,8.1108,0;2.3549,9.7866,0;.8679,2.0135,0;1.3355,6.9597,0;3.3254,8.6369,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.7595,6.5134,0;3.5241,7.1579,0;4.1686,6.3933,0;3.404,5.7488,0;-.8646,-1.0013,0;

Duplicates ChEBI34746

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34746.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34746.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34746.sdf

Formula	C₂₇H₃₂O₃
MW	404.55
InChIKey	LQWSQQKTZLDGME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.57
logP	5.7929
PSA	46.53
MR	120.058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.21432
PM7_Total_Energy_ev	-4635.37527
PM7_Electronic_Energy_ev	-41600.42629
PM7_Dipole_Debye	3.46985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	428.37
PM7_COSMO_Volue_cubic_ang	511.21
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	8.964
PM7_Global_Hardness_ev	4.482
PM7_Global_Softness_ev	0.22311468094600626
PM7_Chemical_Potential_ev	-4.353
PM7_Electronigativity_ev	4.353
PM7_Back_Donation_Energy_ev	-1.1205
PM7_Electrophilicity_ev	2.1138564257028114
OPENEYE_Name	[(8~{R},9~{S},13~{S},14~{S},17~{S})-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate
SMILES	c1ccc(cc1)CCC(=O)OC2CCC3C2(CCC4C3CCc5c4ccc(c5)O)C
Canonical_SMILES	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)CCc1ccccc1
InChI	1/C27H32O3/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/h2-6,9,11,17,22-25,28H,7-8,10,12-16H2,1H3
InChI_3D	1S/C27H32O3/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/h2-6,9,11,17,22-25,28H,7-8,10,12-16H2,1H3/t22-,23-,24+,25+,27+/m1/s1
AuxInfo	1/0/N:25,1,2,3,5,6,26,14,7,15,4,17,18,27,16,19,8,11,10,12,9,20,21,22,23,13,24,29,28,30/E:(3,4)(5,6)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;s10;s14;;;s17;s16;s9s16;s15s20;s17s21;s18;s19s22s23;s24;s11;s13s26;d13;s12;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s27;s27;s29;/rC:1.2016,9.1375,0;.859,8.198,0;2.1856,9.3162,0;.8679,1.5135,0;1.5068,7.4294,0;2.8334,8.5476,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;2.4973,7.6003,0;;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;3.1418,6.8357,0;3.7863,6.071,0;5.4152,5.4823,0;-.8653,-.5013,0;4.0908,4.366,0;.8794,9.5198,0;.3666,8.1108,0;2.3549,9.7866,0;.8679,2.0135,0;1.3355,6.9597,0;3.3254,8.6369,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.7595,6.5134,0;3.5241,7.1579,0;4.1686,6.3933,0;3.404,5.7488,0;-.8646,-1.0013,0;
Duplicates	ChEBI34746
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34746.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34746.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34746.sdf