CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18204 (6889)

Formula C₂₁H₂₈O₂

MW 312.45

InChIKey VRRHHTISESGZFN-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 3.25

logP 4.6436

PSA 34.14

MR 93.537

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.55213

PM7_Total_Energy_ev -3548.38452

PM7_Electronic_Energy_ev -30543.74649

PM7_Dipole_Debye 5.40513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.769

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 326.46

PM7_COSMO_Volue_cubic_ang 407.17

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 9.769

PM7_Energy_Gap_ev 9.473

PM7_Global_Hardness_ev 4.7365

PM7_Global_Softness_ev 0.21112635912593689

PM7_Chemical_Potential_ev -5.0325

PM7_Electronigativity_ev 5.0325

PM7_Back_Donation_Energy_ev -1.184125

PM7_Electrophilicity_ev 2.673499023540589

OPENEYE_Name (8~{R},9~{S},10~{R},13~{S},14~{S})-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

SMILES C1=C2CCC3C4CC=C(C4(CCC3C2(CCC1=O)C)C)C(=O)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2C(=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/h6,12,16,18-19H,4-5,7-11H2,1-3H3

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/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1

AuxInfo 1/0/N:19,21,20,8,10,2,7,9,12,11,13,1,6,4,5,15,3,14,16,18,17,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s3;s2;s4;s5;s8;s9;;s12;s7;s10s14;s12s15;s3s13s14;s4s11s16;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;6.0928,2.5162,0;5.2187,3.0279,0;1.7371,0,0;;5.2185,4.0279,0;6.0915,1.5061,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;6.0845,4.528,0;5.2163,2.0206,0;.8686,.5076,0;-.8653,-.5013,0;4.3524,4.5278,0;.8677,-.9977,0;6.5267,2.7646,0;6.5915,1.5055,0;6.0908,1.0061,0;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;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;5.8344,4.961,0;6.3346,4.0951,0;6.5175,4.7781,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;

Duplicates ChEBI18204

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18204.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18204.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18204.sdf

Formula	C₂₁H₂₈O₂
MW	312.45
InChIKey	VRRHHTISESGZFN-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	3.25
logP	4.6436
PSA	34.14
MR	93.537
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.55213
PM7_Total_Energy_ev	-3548.38452
PM7_Electronic_Energy_ev	-30543.74649
PM7_Dipole_Debye	5.40513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.769
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	326.46
PM7_COSMO_Volue_cubic_ang	407.17
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	9.769
PM7_Energy_Gap_ev	9.473
PM7_Global_Hardness_ev	4.7365
PM7_Global_Softness_ev	0.21112635912593689
PM7_Chemical_Potential_ev	-5.0325
PM7_Electronigativity_ev	5.0325
PM7_Back_Donation_Energy_ev	-1.184125
PM7_Electrophilicity_ev	2.673499023540589
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S})-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2CCC3C4CC=C(C4(CCC3C2(CCC1=O)C)C)C(=O)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2C(=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/h6,12,16,18-19H,4-5,7-11H2,1-3H3
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/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
AuxInfo	1/0/N:19,21,20,8,10,2,7,9,12,11,13,1,6,4,5,15,3,14,16,18,17,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s3;s2;s4;s5;s8;s9;;s12;s7;s10s14;s12s15;s3s13s14;s4s11s16;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;6.0928,2.5162,0;5.2187,3.0279,0;1.7371,0,0;;5.2185,4.0279,0;6.0915,1.5061,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;6.0845,4.528,0;5.2163,2.0206,0;.8686,.5076,0;-.8653,-.5013,0;4.3524,4.5278,0;.8677,-.9977,0;6.5267,2.7646,0;6.5915,1.5055,0;6.0908,1.0061,0;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;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;5.8344,4.961,0;6.3346,4.0951,0;6.5175,4.7781,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;
Duplicates	ChEBI18204
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18204.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18204.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18204.sdf