CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16744 (5863)

Formula C₂₁H₂₈O₂

MW 312.45

InChIKey LCXMRSLFWMMCAS-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 1

Unbranched_Chain 1

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 3.09

logP 4.6436

PSA 34.14

MR 93.537

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.50238

PM7_Total_Energy_ev -3548.64055

PM7_Electronic_Energy_ev -30498.76339

PM7_Dipole_Debye 2.30386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev -0.096

PM7_COSMO_Area_square_ang 325.1

PM7_COSMO_Volue_cubic_ang 407.39

PM7_Electron_Affinity_ev 0.096

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 9.596

PM7_Global_Hardness_ev 4.798

PM7_Global_Softness_ev 0.20842017507294705

PM7_Chemical_Potential_ev -4.894

PM7_Electronigativity_ev 4.894

PM7_Back_Donation_Energy_ev -1.1995

PM7_Electrophilicity_ev 2.495960400166736

OPENEYE_Name (8~{S},10~{S},13~{S},14~{S},17~{S})-17-acetyl-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

SMILES C1=C2CCC3C(=CCC4(C3CCC4C(=O)C)C)C2(CCC1=O)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C

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

InChI_3D 1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21+/m0/s1

AuxInfo 1/0/N:19,20,21,8,10,12,13,9,2,11,7,1,6,3,5,14,15,16,4,17,18,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;s5;s8;s9;;s12;s4s10;s6s12;s13s14;s3s4s11;s7s15s16;s6;s17;s18;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;2.6012,1.5123,0;;6.3461,4.3663,0;3.4743,3.0237,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4759,1.0071,0;5.2187,3.0279,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;6.0059,5.3067,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;7.3306,4.1908,0;.8677,-.9977,0;2.1634,2.7691,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.4764,1.5071,0;4.8965,3.4102,0;4.4764,1.0252,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates ChEBI16744

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16744.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16744.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16744.sdf

Formula	C₂₁H₂₈O₂
MW	312.45
InChIKey	LCXMRSLFWMMCAS-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	1
Unbranched_Chain	1
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	3.09
logP	4.6436
PSA	34.14
MR	93.537
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.50238
PM7_Total_Energy_ev	-3548.64055
PM7_Electronic_Energy_ev	-30498.76339
PM7_Dipole_Debye	2.30386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	-0.096
PM7_COSMO_Area_square_ang	325.1
PM7_COSMO_Volue_cubic_ang	407.39
PM7_Electron_Affinity_ev	0.096
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	9.596
PM7_Global_Hardness_ev	4.798
PM7_Global_Softness_ev	0.20842017507294705
PM7_Chemical_Potential_ev	-4.894
PM7_Electronigativity_ev	4.894
PM7_Back_Donation_Energy_ev	-1.1995
PM7_Electrophilicity_ev	2.495960400166736
OPENEYE_Name	(8~{S},10~{S},13~{S},14~{S},17~{S})-17-acetyl-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2CCC3C(=CCC4(C3CCC4C(=O)C)C)C2(CCC1=O)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI	1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3
InChI_3D	1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21+/m0/s1
AuxInfo	1/0/N:19,20,21,8,10,12,13,9,2,11,7,1,6,3,5,14,15,16,4,17,18,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;s5;s8;s9;;s12;s4s10;s6s12;s13s14;s3s4s11;s7s15s16;s6;s17;s18;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;2.6012,1.5123,0;;6.3461,4.3663,0;3.4743,3.0237,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4759,1.0071,0;5.2187,3.0279,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;6.0059,5.3067,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;7.3306,4.1908,0;.8677,-.9977,0;2.1634,2.7691,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.4764,1.5071,0;4.8965,3.4102,0;4.4764,1.0252,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	ChEBI16744
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16744.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16744.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16744.sdf