CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14626 (11913)

Formula C₂₃H₃₄O₃

MW 358.52

InChIKey CRRKVZVYZQXICQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 3

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 4.18

logP 5.0861

PSA 43.37

MR 104.71

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.39788

PM7_Total_Energy_ev -4171.67341

PM7_Electronic_Energy_ev -37821.71558

PM7_Dipole_Debye 2.36521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.41

PM7_LUMO_Energy_ev 0.864

PM7_COSMO_Area_square_ang 375.85

PM7_COSMO_Volue_cubic_ang 468.25

PM7_Electron_Affinity_ev -0.864

PM7_Ionization_Energy_ev 9.41

PM7_Energy_Gap_ev 10.274

PM7_Global_Hardness_ev 5.137

PM7_Global_Softness_ev 0.19466614755693984

PM7_Chemical_Potential_ev -4.273

PM7_Electronigativity_ev 4.273

PM7_Back_Donation_Energy_ev -1.28425

PM7_Electrophilicity_ev 1.7771587502433326

OPENEYE_Name [(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] acetate

SMILES C1=C2CC(CCC2(C3CCC4(C(CCC4C3C1)C(=O)C)C)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C

InChI 1/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3

InChI_3D 1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1

AuxInfo 1/0/N:20,21,22,23,1,5,7,8,10,9,11,12,6,3,4,2,17,14,13,16,15,18,19,24,25,26/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;s7;;;s10;s9;s3s7;s5;s9s14;s8s14;s6s10;s2s11s15;s12s13s16;s3;s4;s18;s19;d3;d4;s4s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:2.6037,-.4989,0;1.7371,0,0;6.3461,4.3663,0;-1.627,-.594,0;3.4748,.0023,0;.8679,-.4977,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;6.0059,5.3067,0;-2.612,-.4213,0;.8686,.5076,0;5.2163,2.0206,0;7.3306,4.1908,0;-1.2841,-1.5333,0;-.985,.1727,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.1701,-.4702,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;-2.6983,-.9138,0;-3.1045,-.335,0;-2.5256,.0712,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates DB14626

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14626.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14626.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14626.sdf

Formula	C₂₃H₃₄O₃
MW	358.52
InChIKey	CRRKVZVYZQXICQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	3
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	4.18
logP	5.0861
PSA	43.37
MR	104.71
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.39788
PM7_Total_Energy_ev	-4171.67341
PM7_Electronic_Energy_ev	-37821.71558
PM7_Dipole_Debye	2.36521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.41
PM7_LUMO_Energy_ev	0.864
PM7_COSMO_Area_square_ang	375.85
PM7_COSMO_Volue_cubic_ang	468.25
PM7_Electron_Affinity_ev	-0.864
PM7_Ionization_Energy_ev	9.41
PM7_Energy_Gap_ev	10.274
PM7_Global_Hardness_ev	5.137
PM7_Global_Softness_ev	0.19466614755693984
PM7_Chemical_Potential_ev	-4.273
PM7_Electronigativity_ev	4.273
PM7_Back_Donation_Energy_ev	-1.28425
PM7_Electrophilicity_ev	1.7771587502433326
OPENEYE_Name	[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] acetate
SMILES	C1=C2CC(CCC2(C3CCC4(C(CCC4C3C1)C(=O)C)C)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C
InChI	1/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3
InChI_3D	1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1
AuxInfo	1/0/N:20,21,22,23,1,5,7,8,10,9,11,12,6,3,4,2,17,14,13,16,15,18,19,24,25,26/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;s7;;;s10;s9;s3s7;s5;s9s14;s8s14;s6s10;s2s11s15;s12s13s16;s3;s4;s18;s19;d3;d4;s4s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:2.6037,-.4989,0;1.7371,0,0;6.3461,4.3663,0;-1.627,-.594,0;3.4748,.0023,0;.8679,-.4977,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;6.0059,5.3067,0;-2.612,-.4213,0;.8686,.5076,0;5.2163,2.0206,0;7.3306,4.1908,0;-1.2841,-1.5333,0;-.985,.1727,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.1701,-.4702,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;-2.6983,-.9138,0;-3.1045,-.335,0;-2.5256,.0712,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	DB14626
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14626.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14626.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14626.sdf