CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190313 (104394)

Formula C₂₁H₂₈O₂

MW 312.45

InChIKey OXHNQTSIKGHVBH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.4996

PSA 37.3

MR 94.3228

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.63013

PM7_Total_Energy_ev -3548.1688

PM7_Electronic_Energy_ev -30457.77942

PM7_Dipole_Debye 4.275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 330.16

PM7_COSMO_Volue_cubic_ang 400.9

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 2.8688146647015476

OPENEYE_Name (8~{S},13~{S},14~{S},17~{S})-13,17-diethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

SMILES C1=CC2(C(CCC2(CC)O)C3C1=C4C(=CC(=O)CC4)CC3)CC

Canonical_SMILES CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC

InChI 1/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3

InChI_3D 1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:18,19,20,21,8,10,11,9,1,12,3,13,2,5,7,6,4,14,15,16,17,22,23/rA:51cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;d4s5;s2;s5;s6;s7s9;s8;;s12;s4s11;s12s14;s3s15;s13s16;;;s16s18;s17s19;d7;s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;/rC:2.5967,2.5196,0;.8679,-.4977,0;3.4743,3.0237,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;1.9678,3.894,0;6.9904,5.1312,0;2.8337,3.3938,0;6.3461,4.3663,0;-.8653,-.5013,0;4.5742,3.7925,0;2.1634,2.7691,0;.8677,-.9977,0;3.4749,3.5237,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;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;1.7177,3.461,0;2.2179,4.3269,0;1.5348,4.1441,0;7.3728,4.809,0;6.608,5.4533,0;7.3125,5.5136,0;2.5836,2.9608,0;3.0838,3.8267,0;6.7285,4.0442,0;5.9637,4.6885,0;4.7442,4.2627,0;

Duplicates ChEBI190313

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190313.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190313.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190313.sdf

Formula	C₂₁H₂₈O₂
MW	312.45
InChIKey	OXHNQTSIKGHVBH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.4996
PSA	37.3
MR	94.3228
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.63013
PM7_Total_Energy_ev	-3548.1688
PM7_Electronic_Energy_ev	-30457.77942
PM7_Dipole_Debye	4.275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	330.16
PM7_COSMO_Volue_cubic_ang	400.9
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	2.8688146647015476
OPENEYE_Name	(8~{S},13~{S},14~{S},17~{S})-13,17-diethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=CC2(C(CCC2(CC)O)C3C1=C4C(=CC(=O)CC4)CC3)CC
Canonical_SMILES	CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC
InChI	1/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3
InChI_3D	1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:18,19,20,21,8,10,11,9,1,12,3,13,2,5,7,6,4,14,15,16,17,22,23/rA:51cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;d4s5;s2;s5;s6;s7s9;s8;;s12;s4s11;s12s14;s3s15;s13s16;;;s16s18;s17s19;d7;s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;/rC:2.5967,2.5196,0;.8679,-.4977,0;3.4743,3.0237,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;1.9678,3.894,0;6.9904,5.1312,0;2.8337,3.3938,0;6.3461,4.3663,0;-.8653,-.5013,0;4.5742,3.7925,0;2.1634,2.7691,0;.8677,-.9977,0;3.4749,3.5237,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;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;1.7177,3.461,0;2.2179,4.3269,0;1.5348,4.1441,0;7.3728,4.809,0;6.608,5.4533,0;7.3125,5.5136,0;2.5836,2.9608,0;3.0838,3.8267,0;6.7285,4.0442,0;5.9637,4.6885,0;4.7442,4.2627,0;
Duplicates	ChEBI190313
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190313.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190313.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190313.sdf