CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13129 (10892)

Formula C₂₂H₃₀O₃

MW 342.48

InChIKey JUNDJWOLDSCTFK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 4.1486

PSA 54.37

MR 99.5058

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.334

PM7_Total_Energy_ev -3993.92605

PM7_Electronic_Energy_ev -35250.0308

PM7_Dipole_Debye 3.56061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 349.06

PM7_COSMO_Volue_cubic_ang 436.31

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 8.789

PM7_Global_Hardness_ev 4.3945

PM7_Global_Softness_ev 0.22755717373990214

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -1.098625

PM7_Electrophilicity_ev 2.674701587211287

OPENEYE_Name (8~{S},13~{S},14~{S},17~{S})-17-[(2~{S})-2-hydroxypropanoyl]-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

SMILES C1=C2C(=C3CCC4(C(C3CC2)CCC4(C(=O)C(C)O)C)C)CCC1=O

Canonical_SMILES O=C1CCC2=C3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C)C(=O)[C@@H](O)C)C

InChI 1/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3

InChI_3D 1S/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3/t13-,18+,19-,21-,22+/m0/s1

AuxInfo 1/0/N:21,20,19,7,10,11,8,9,13,12,14,1,22,2,5,3,4,15,16,6,18,17,25,23,24/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;;s2;s3;s4;s5s8;s7;s9;;s13;s4s11;s13s15;s6s14;s12s16s17;s17;s18;;s6s21;d5;d6;s22;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s25;/rC:.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5123,0;;6.3461,4.3663,0;2.6037,-.4989,0;.8679,1.5135,0;2.5967,2.5196,0;0,1.0056,0;3.4748,.0023,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;4.5742,3.7925,0;5.2163,2.0206,0;5.6656,6.247,0;6.0059,5.3067,0;-.8653,-.5013,0;7.3306,4.1908,0;6.9462,5.6469,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;4.9565,4.1148,0;4.1919,3.4703,0;4.252,4.1748,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.1358,6.4171,0;5.1955,6.0769,0;5.4955,6.7172,0;5.5357,5.1366,0;7.3286,5.3248,0;

Duplicates DB13129

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13129.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13129.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13129.sdf

Formula	C₂₂H₃₀O₃
MW	342.48
InChIKey	JUNDJWOLDSCTFK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	4.1486
PSA	54.37
MR	99.5058
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.334
PM7_Total_Energy_ev	-3993.92605
PM7_Electronic_Energy_ev	-35250.0308
PM7_Dipole_Debye	3.56061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	349.06
PM7_COSMO_Volue_cubic_ang	436.31
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	8.789
PM7_Global_Hardness_ev	4.3945
PM7_Global_Softness_ev	0.22755717373990214
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-1.098625
PM7_Electrophilicity_ev	2.674701587211287
OPENEYE_Name	(8~{S},13~{S},14~{S},17~{S})-17-[(2~{S})-2-hydroxypropanoyl]-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2C(=C3CCC4(C(C3CC2)CCC4(C(=O)C(C)O)C)C)CCC1=O
Canonical_SMILES	O=C1CCC2=C3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C)C(=O)[C@@H](O)C)C
InChI	1/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3
InChI_3D	1S/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3/t13-,18+,19-,21-,22+/m0/s1
AuxInfo	1/0/N:21,20,19,7,10,11,8,9,13,12,14,1,22,2,5,3,4,15,16,6,18,17,25,23,24/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;;s2;s3;s4;s5s8;s7;s9;;s13;s4s11;s13s15;s6s14;s12s16s17;s17;s18;;s6s21;d5;d6;s22;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s25;/rC:.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5123,0;;6.3461,4.3663,0;2.6037,-.4989,0;.8679,1.5135,0;2.5967,2.5196,0;0,1.0056,0;3.4748,.0023,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;4.5742,3.7925,0;5.2163,2.0206,0;5.6656,6.247,0;6.0059,5.3067,0;-.8653,-.5013,0;7.3306,4.1908,0;6.9462,5.6469,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;4.9565,4.1148,0;4.1919,3.4703,0;4.252,4.1748,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.1358,6.4171,0;5.1955,6.0769,0;5.4955,6.7172,0;5.5357,5.1366,0;7.3286,5.3248,0;
Duplicates	DB13129
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13129.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13129.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13129.sdf