CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183807 (98583)

Formula C₂₁H₃₀O₃

MW 330.47

InChIKey WNHLZNUVEVVTSY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.6943

PSA 54.37

MR 95.1728

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.392

PM7_Total_Energy_ev -3871.42035

PM7_Electronic_Energy_ev -33994.31853

PM7_Dipole_Debye 4.72047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.78

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 334.55

PM7_COSMO_Volue_cubic_ang 423.31

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 9.78

PM7_Energy_Gap_ev 9.572

PM7_Global_Hardness_ev 4.786

PM7_Global_Softness_ev 0.20894274968658588

PM7_Chemical_Potential_ev -4.994

PM7_Electronigativity_ev 4.994

PM7_Back_Donation_Energy_ev -1.1965

PM7_Electrophilicity_ev 2.60551984956122

OPENEYE_Name (3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

SMILES C1=C2CC(CCC2(C3CCC4(C(CCC4C3C1=O)C(=O)C)C)C)O

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

InChI 1/C21H30O3/c1-12(22)15-4-5-16-19-17(7-9-21(15,16)3)20(2)8-6-14(23)10-13(20)11-18(19)24/h11,14-17,19,23H,4-10H2,1-3H3

InChI_3D 1S/C21H30O3/c1-12(22)15-4-5-16-19-17(7-9-21(15,16)3)20(2)8-6-14(23)10-13(20)11-18(19)24/h11,14-17,19,23H,4-10H2,1-3H3/t14-,15+,16-,17-,19-,20-,21+/m0/s1

AuxInfo 1/0/N:19,20,21,6,7,9,8,10,11,5,1,4,2,16,13,15,14,3,12,17,18,23,24,22/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;s6;;;s9;s8;s3;s4s6;s8s12;s7s12;s5s9;s2s10s14;s11s13s15;s4;s17;s18;d3;d4;s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;6.3461,4.3663,0;.8679,-.4977,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;5.2187,3.0279,0;2.6012,1.5123,0;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;4.3402,-.4988,0;7.3306,4.1908,0;-.5953,-1.6456,0;2.6036,-.9989,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.8965,3.4102,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.0876,-1.7334,0;

Duplicates ChEBI183807

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183807.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183807.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183807.sdf

Formula	C₂₁H₃₀O₃
MW	330.47
InChIKey	WNHLZNUVEVVTSY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.6943
PSA	54.37
MR	95.1728
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.392
PM7_Total_Energy_ev	-3871.42035
PM7_Electronic_Energy_ev	-33994.31853
PM7_Dipole_Debye	4.72047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.78
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	334.55
PM7_COSMO_Volue_cubic_ang	423.31
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	9.78
PM7_Energy_Gap_ev	9.572
PM7_Global_Hardness_ev	4.786
PM7_Global_Softness_ev	0.20894274968658588
PM7_Chemical_Potential_ev	-4.994
PM7_Electronigativity_ev	4.994
PM7_Back_Donation_Energy_ev	-1.1965
PM7_Electrophilicity_ev	2.60551984956122
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
SMILES	C1=C2CC(CCC2(C3CCC4(C(CCC4C3C1=O)C(=O)C)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C
InChI	1/C21H30O3/c1-12(22)15-4-5-16-19-17(7-9-21(15,16)3)20(2)8-6-14(23)10-13(20)11-18(19)24/h11,14-17,19,23H,4-10H2,1-3H3
InChI_3D	1S/C21H30O3/c1-12(22)15-4-5-16-19-17(7-9-21(15,16)3)20(2)8-6-14(23)10-13(20)11-18(19)24/h11,14-17,19,23H,4-10H2,1-3H3/t14-,15+,16-,17-,19-,20-,21+/m0/s1
AuxInfo	1/0/N:19,20,21,6,7,9,8,10,11,5,1,4,2,16,13,15,14,3,12,17,18,23,24,22/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;s6;;;s9;s8;s3;s4s6;s8s12;s7s12;s5s9;s2s10s14;s11s13s15;s4;s17;s18;d3;d4;s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;6.3461,4.3663,0;.8679,-.4977,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;5.2187,3.0279,0;2.6012,1.5123,0;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;4.3402,-.4988,0;7.3306,4.1908,0;-.5953,-1.6456,0;2.6036,-.9989,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.8965,3.4102,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.0876,-1.7334,0;
Duplicates	ChEBI183807
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183807.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183807.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183807.sdf