CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13857 (11664)

Formula C₂₁H₂₈O₂

MW 312.45

InChIKey JWAHBTQSSMYISL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 4.7877

PSA 34.14

MR 93.537

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.53707

PM7_Total_Energy_ev -3548.7773

PM7_Electronic_Energy_ev -30539.29101

PM7_Dipole_Debye 3.53494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 325.89

PM7_COSMO_Volue_cubic_ang 402.28

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 8.79

PM7_Global_Hardness_ev 4.395

PM7_Global_Softness_ev 0.22753128555176336

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -1.09875

PM7_Electrophilicity_ev 2.657325255972696

OPENEYE_Name (8~{S},13~{S},14~{S},17~{S})-17-acetyl-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)C)CCC1=O

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

InChI 1/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-21(19,20)3/h12,18-19H,4-11H2,1-3H3

InChI_3D 1S/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-21(19,20)3/h12,18-19H,4-11H2,1-3H3/t18-,19+,20-,21+/m1/s1

AuxInfo 1/0/N:19,20,21,7,10,11,8,9,13,12,14,1,6,2,5,3,4,15,16,17,18,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;;s2;s3;s4;s5s8;s7;s9;;s13;s4s11;s13s15;s6s14;s12s16s17;s6;s17;s18;d5;d6;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;/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;7.3306,4.1908,0;4.5742,3.7925,0;5.2163,2.0206,0;-.8653,-.5013,0;6.0059,5.3067,0;.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;7.2428,3.6986,0;7.8228,4.1031,0;7.4184,4.6831,0;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;

Duplicates DB13857

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13857.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13857.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13857.sdf

Formula	C₂₁H₂₈O₂
MW	312.45
InChIKey	JWAHBTQSSMYISL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	4.7877
PSA	34.14
MR	93.537
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.53707
PM7_Total_Energy_ev	-3548.7773
PM7_Electronic_Energy_ev	-30539.29101
PM7_Dipole_Debye	3.53494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	325.89
PM7_COSMO_Volue_cubic_ang	402.28
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	8.79
PM7_Global_Hardness_ev	4.395
PM7_Global_Softness_ev	0.22753128555176336
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-1.09875
PM7_Electrophilicity_ev	2.657325255972696
OPENEYE_Name	(8~{S},13~{S},14~{S},17~{S})-17-acetyl-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)C)CCC1=O
Canonical_SMILES	O=C1CCC2=C3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C)C(=O)C)C
InChI	1/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-21(19,20)3/h12,18-19H,4-11H2,1-3H3
InChI_3D	1S/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-21(19,20)3/h12,18-19H,4-11H2,1-3H3/t18-,19+,20-,21+/m1/s1
AuxInfo	1/0/N:19,20,21,7,10,11,8,9,13,12,14,1,6,2,5,3,4,15,16,17,18,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;;s2;s3;s4;s5s8;s7;s9;;s13;s4s11;s13s15;s6s14;s12s16s17;s6;s17;s18;d5;d6;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;/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;7.3306,4.1908,0;4.5742,3.7925,0;5.2163,2.0206,0;-.8653,-.5013,0;6.0059,5.3067,0;.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;7.2428,3.6986,0;7.8228,4.1031,0;7.4184,4.6831,0;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;
Duplicates	DB13857
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13857.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13857.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13857.sdf