CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101595_s0 (1697)

Formula C₂₁H₃₀O₂

MW 314.47

InChIKey VGXUJXXKBNEKRI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 5

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 3.93

logP 4.8676

PSA 34.14

MR 94.011

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.74663

PM7_Total_Energy_ev -3575.69694

PM7_Electronic_Energy_ev -31848.4752

PM7_Dipole_Debye 4.59754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.814

PM7_LUMO_Energy_ev -0.077

PM7_COSMO_Area_square_ang 326.6

PM7_COSMO_Volue_cubic_ang 413.07

PM7_Electron_Affinity_ev 0.077

PM7_Ionization_Energy_ev 9.814

PM7_Energy_Gap_ev 9.737

PM7_Global_Hardness_ev 4.8685

PM7_Global_Softness_ev 0.20540207456095305

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.217125

PM7_Electrophilicity_ev 2.511858914450036

OPENEYE_Name (8~{S},9~{R},10~{S},13~{S},14~{S})-13-methyl-10-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,17-dione

SMILES C1=C2CCC3C4CCC(=O)C4(CCC3C2(CCC1=O)CCC)C

Canonical_SMILES CCC[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2([C@H]1CCC2=O)C

InChI 1/C21H30O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h13,16-18H,3-12H2,1-2H3

InChI_3D 1S/C21H30O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h13,16-18H,3-12H2,1-2H3/t16-,17+,18-,20+,21-/m1/s1

AuxInfo 1/0/N:19,18,21,5,8,10,7,6,11,20,12,9,1,2,3,13,14,15,4,17,16,22,23/rA:53cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s4;s5;s6;s7;;s11;s8;s10s13;s11s13;s2s9s15;s4s12s14;s17;;s16;s19s20;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.8679,-.4977,0;1.7371,0,0;;5.2187,3.0279,0;2.6037,-.4989,0;0,1.0056,0;6.0928,2.5162,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;5.2163,2.0206,0;1.7406,-2.7444,0;1.7381,-.7444,0;1.7394,-1.7444,0;-.8653,-.5013,0;5.2185,4.0279,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;.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;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.2407,-2.745,0;2.2406,-2.7438,0;1.7413,-3.2444,0;2.2381,-.7438,0;1.2381,-.745,0;2.2394,-1.7438,0;1.2394,-1.745,0;

Duplicates CHEMBL101595_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101595_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101595_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101595_s0.sdf

Formula	C₂₁H₃₀O₂
MW	314.47
InChIKey	VGXUJXXKBNEKRI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	5
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	3.93
logP	4.8676
PSA	34.14
MR	94.011
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.74663
PM7_Total_Energy_ev	-3575.69694
PM7_Electronic_Energy_ev	-31848.4752
PM7_Dipole_Debye	4.59754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.814
PM7_LUMO_Energy_ev	-0.077
PM7_COSMO_Area_square_ang	326.6
PM7_COSMO_Volue_cubic_ang	413.07
PM7_Electron_Affinity_ev	0.077
PM7_Ionization_Energy_ev	9.814
PM7_Energy_Gap_ev	9.737
PM7_Global_Hardness_ev	4.8685
PM7_Global_Softness_ev	0.20540207456095305
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.217125
PM7_Electrophilicity_ev	2.511858914450036
OPENEYE_Name	(8~{S},9~{R},10~{S},13~{S},14~{S})-13-methyl-10-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,17-dione
SMILES	C1=C2CCC3C4CCC(=O)C4(CCC3C2(CCC1=O)CCC)C
Canonical_SMILES	CCC[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2([C@H]1CCC2=O)C
InChI	1/C21H30O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h13,16-18H,3-12H2,1-2H3
InChI_3D	1S/C21H30O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h13,16-18H,3-12H2,1-2H3/t16-,17+,18-,20+,21-/m1/s1
AuxInfo	1/0/N:19,18,21,5,8,10,7,6,11,20,12,9,1,2,3,13,14,15,4,17,16,22,23/rA:53cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s4;s5;s6;s7;;s11;s8;s10s13;s11s13;s2s9s15;s4s12s14;s17;;s16;s19s20;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.8679,-.4977,0;1.7371,0,0;;5.2187,3.0279,0;2.6037,-.4989,0;0,1.0056,0;6.0928,2.5162,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;5.2163,2.0206,0;1.7406,-2.7444,0;1.7381,-.7444,0;1.7394,-1.7444,0;-.8653,-.5013,0;5.2185,4.0279,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;.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;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.2407,-2.745,0;2.2406,-2.7438,0;1.7413,-3.2444,0;2.2381,-.7438,0;1.2381,-.745,0;2.2394,-1.7438,0;1.2394,-1.745,0;
Duplicates	CHEMBL101595_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101595_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101595_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101595_s0.sdf