CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34163 (10721)

Formula C₂₃H₃₂O₃

MW 356.5

InChIKey MZWRIOUCMXPLKV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 5.0062

PSA 43.37

MR 104.236

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.81804

PM7_Total_Energy_ev -4143.83287

PM7_Electronic_Energy_ev -36890.31809

PM7_Dipole_Debye 3.80773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev -0.159

PM7_COSMO_Area_square_ang 374.83

PM7_COSMO_Volue_cubic_ang 461.2

PM7_Electron_Affinity_ev 0.159

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 9.222

PM7_Global_Hardness_ev 4.611

PM7_Global_Softness_ev 0.2168726957276079

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -1.15275

PM7_Electrophilicity_ev 2.467241379310345

OPENEYE_Name [(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] acetate

SMILES C1=C(C2(CCC3C(C2C1)CC=C4C3(CCC(C4)OC(=O)C)C)C)C(=O)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2C(=O)C)C)C1)C

InChI 1/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3

InChI_3D 1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18-,20-,21-,22-,23+/m0/s1

AuxInfo 1/0/N:20,21,23,22,2,8,1,7,11,10,13,12,9,5,6,4,17,15,3,14,16,19,18,24,25,26/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;s1;s2;s4;;;s10;s11;s7;s8s14;s10s15;s9s11;s3s12s14;s4s13s16;s5;s6;s18;s19;d5;d6;s6s17;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:6.0928,2.5162,0;2.6037,-.4989,0;5.2187,3.0279,0;1.7371,0,0;5.2185,4.0279,0;-1.627,-.594,0;6.0915,1.5061,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;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;-2.612,-.4213,0;5.2163,2.0206,0;.8686,.5076,0;4.3524,4.5278,0;-1.2841,-1.5333,0;-.985,.1727,0;6.5267,2.7646,0;2.6036,-.9989,0;6.5915,1.5055,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;-.1701,-.4702,0;6.3346,4.0951,0;5.8344,4.961,0;6.5175,4.7781,0;-2.6983,-.9138,0;-3.1045,-.335,0;-2.5256,.0712,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;

Duplicates ChEBI34163

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34163.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34163.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34163.sdf

Formula	C₂₃H₃₂O₃
MW	356.5
InChIKey	MZWRIOUCMXPLKV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	5.0062
PSA	43.37
MR	104.236
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.81804
PM7_Total_Energy_ev	-4143.83287
PM7_Electronic_Energy_ev	-36890.31809
PM7_Dipole_Debye	3.80773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	-0.159
PM7_COSMO_Area_square_ang	374.83
PM7_COSMO_Volue_cubic_ang	461.2
PM7_Electron_Affinity_ev	0.159
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	9.222
PM7_Global_Hardness_ev	4.611
PM7_Global_Softness_ev	0.2168726957276079
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-1.15275
PM7_Electrophilicity_ev	2.467241379310345
OPENEYE_Name	[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] acetate
SMILES	C1=C(C2(CCC3C(C2C1)CC=C4C3(CCC(C4)OC(=O)C)C)C)C(=O)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2C(=O)C)C)C1)C
InChI	1/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3
InChI_3D	1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18-,20-,21-,22-,23+/m0/s1
AuxInfo	1/0/N:20,21,23,22,2,8,1,7,11,10,13,12,9,5,6,4,17,15,3,14,16,19,18,24,25,26/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;s1;s2;s4;;;s10;s11;s7;s8s14;s10s15;s9s11;s3s12s14;s4s13s16;s5;s6;s18;s19;d5;d6;s6s17;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:6.0928,2.5162,0;2.6037,-.4989,0;5.2187,3.0279,0;1.7371,0,0;5.2185,4.0279,0;-1.627,-.594,0;6.0915,1.5061,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;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;-2.612,-.4213,0;5.2163,2.0206,0;.8686,.5076,0;4.3524,4.5278,0;-1.2841,-1.5333,0;-.985,.1727,0;6.5267,2.7646,0;2.6036,-.9989,0;6.5915,1.5055,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;-.1701,-.4702,0;6.3346,4.0951,0;5.8344,4.961,0;6.5175,4.7781,0;-2.6983,-.9138,0;-3.1045,-.335,0;-2.5256,.0712,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;
Duplicates	ChEBI34163
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34163.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34163.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34163.sdf