CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13958 (11730)

Formula C₂₁H₃₀O₃

MW 330.47

InChIKey IVCRCPJOLWECJU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

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 0

XLogP3 0

XLogP 3.71

logP 4.3059

PSA 43.37

MR 95.356

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.06682

PM7_Total_Energy_ev -3871.76728

PM7_Electronic_Energy_ev -33554.53433

PM7_Dipole_Debye 5.30433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.785

PM7_LUMO_Energy_ev -0.003

PM7_COSMO_Area_square_ang 346

PM7_COSMO_Volue_cubic_ang 426.94

PM7_Electron_Affinity_ev 0.003

PM7_Ionization_Energy_ev 9.785

PM7_Energy_Gap_ev 9.782

PM7_Global_Hardness_ev 4.891

PM7_Global_Softness_ev 0.20445716622367613

PM7_Chemical_Potential_ev -4.894

PM7_Electronigativity_ev 4.894

PM7_Back_Donation_Energy_ev -1.22275

PM7_Electrophilicity_ev 2.448500920057248

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

SMILES C1=C2CC(C3C(C2CCC1=O)CCC4(C3CCC4OC(=O)C)C)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](C)CC2=CC(=O)CC[C@H]12

InChI 1/C21H30O3/c1-12-10-14-11-15(23)4-5-16(14)17-8-9-21(3)18(20(12)17)6-7-19(21)24-13(2)22/h11-12,16-20H,4-10H2,1-3H3

InChI_3D 1S/C21H30O3/c1-12-10-14-11-15(23)4-5-16(14)17-8-9-21(3)18(20(12)17)6-7-19(21)24-13(2)22/h11-12,16-20H,4-10H2,1-3H3/t12-,16+,17-,18+,19+,20-,21+/m1/s1

AuxInfo 1/0/N:20,19,21,6,7,8,10,9,11,5,1,16,4,2,3,12,13,14,17,15,18,23,22,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s6;;;s8;s9;s2s7;s9s12;s8;s13s14;s5s15;s10;s11s14s17;s4;s16;s18;d3;d4;s4s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.8679,-.4977,0;1.7371,0,0;;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;3.4748,.0023,0;5.2187,3.0279,0;4.349,2.5184,0;3.7863,6.071,0;4.4598,.1747,0;5.2163,2.0206,0;-.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;.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;1.3022,.7566,0;2.6027,1.0123,0;3.9151,1.7591,0;3.4764,1.5071,0;3.6452,-.4678,0;5.5408,3.4103,0;4.1686,6.3933,0;3.404,5.7488,0;3.464,6.4534,0;4.3736,.6673,0;4.546,-.3178,0;4.9523,.261,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates DB13958

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13958.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13958.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13958.sdf

Formula	C₂₁H₃₀O₃
MW	330.47
InChIKey	IVCRCPJOLWECJU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
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	0
XLogP3	0
XLogP	3.71
logP	4.3059
PSA	43.37
MR	95.356
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.06682
PM7_Total_Energy_ev	-3871.76728
PM7_Electronic_Energy_ev	-33554.53433
PM7_Dipole_Debye	5.30433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.785
PM7_LUMO_Energy_ev	-0.003
PM7_COSMO_Area_square_ang	346
PM7_COSMO_Volue_cubic_ang	426.94
PM7_Electron_Affinity_ev	0.003
PM7_Ionization_Energy_ev	9.785
PM7_Energy_Gap_ev	9.782
PM7_Global_Hardness_ev	4.891
PM7_Global_Softness_ev	0.20445716622367613
PM7_Chemical_Potential_ev	-4.894
PM7_Electronigativity_ev	4.894
PM7_Back_Donation_Energy_ev	-1.22275
PM7_Electrophilicity_ev	2.448500920057248
OPENEYE_Name	[(7~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate
SMILES	C1=C2CC(C3C(C2CCC1=O)CCC4(C3CCC4OC(=O)C)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](C)CC2=CC(=O)CC[C@H]12
InChI	1/C21H30O3/c1-12-10-14-11-15(23)4-5-16(14)17-8-9-21(3)18(20(12)17)6-7-19(21)24-13(2)22/h11-12,16-20H,4-10H2,1-3H3
InChI_3D	1S/C21H30O3/c1-12-10-14-11-15(23)4-5-16(14)17-8-9-21(3)18(20(12)17)6-7-19(21)24-13(2)22/h11-12,16-20H,4-10H2,1-3H3/t12-,16+,17-,18+,19+,20-,21+/m1/s1
AuxInfo	1/0/N:20,19,21,6,7,8,10,9,11,5,1,16,4,2,3,12,13,14,17,15,18,23,22,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s6;;;s8;s9;s2s7;s9s12;s8;s13s14;s5s15;s10;s11s14s17;s4;s16;s18;d3;d4;s4s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.8679,-.4977,0;1.7371,0,0;;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;3.4748,.0023,0;5.2187,3.0279,0;4.349,2.5184,0;3.7863,6.071,0;4.4598,.1747,0;5.2163,2.0206,0;-.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;.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;1.3022,.7566,0;2.6027,1.0123,0;3.9151,1.7591,0;3.4764,1.5071,0;3.6452,-.4678,0;5.5408,3.4103,0;4.1686,6.3933,0;3.404,5.7488,0;3.464,6.4534,0;4.3736,.6673,0;4.546,-.3178,0;4.9523,.261,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	DB13958
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13958.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13958.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13958.sdf