CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34188 (10744)

Formula C₂₀H₂₈O₂

MW 300.44

InChIKey NVUUMOOKVFONOM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

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 3.41

logP 4.3334

PSA 34.14

MR 89.464

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.71676

PM7_Total_Energy_ev -3426.33903

PM7_Electronic_Energy_ev -28832.85308

PM7_Dipole_Debye 2.67852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.838

PM7_LUMO_Energy_ev -0.064

PM7_COSMO_Area_square_ang 319.3

PM7_COSMO_Volue_cubic_ang 393.53

PM7_Electron_Affinity_ev 0.064

PM7_Ionization_Energy_ev 9.838

PM7_Energy_Gap_ev 9.774

PM7_Global_Hardness_ev 4.887

PM7_Global_Softness_ev 0.2046245140167792

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -1.22175

PM7_Electrophilicity_ev 2.5079190710047063

OPENEYE_Name (8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-one

SMILES C1=C2CCC3C(C2CCC1=O)CCC4(C3CCC4C(=O)C)C

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

InChI 1/C20H28O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3

InChI_3D 1S/C20H28O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3/t15-,16+,17+,18+,19-,20+/m0/s1

AuxInfo 1/0/N:19,20,5,6,7,8,9,10,11,12,1,4,2,3,13,16,15,14,17,18,22,21/rA:50cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s11;s2s8;s4s9;s7;s11s13s15;s10s15;s12s14s17;s4;s18;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;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;2.5967,2.5196,0;3.4743,3.0237,0;1.7358,1.0056,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;4.349,2.5184,0;6.0059,5.3067,0;5.2163,2.0206,0;-.8653,-.5013,0;7.3306,4.1908,0;.8677,-.9977,0;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;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates ChEBI34188

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34188.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34188.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34188.sdf

Formula	C₂₀H₂₈O₂
MW	300.44
InChIKey	NVUUMOOKVFONOM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
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	3.41
logP	4.3334
PSA	34.14
MR	89.464
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.71676
PM7_Total_Energy_ev	-3426.33903
PM7_Electronic_Energy_ev	-28832.85308
PM7_Dipole_Debye	2.67852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.838
PM7_LUMO_Energy_ev	-0.064
PM7_COSMO_Area_square_ang	319.3
PM7_COSMO_Volue_cubic_ang	393.53
PM7_Electron_Affinity_ev	0.064
PM7_Ionization_Energy_ev	9.838
PM7_Energy_Gap_ev	9.774
PM7_Global_Hardness_ev	4.887
PM7_Global_Softness_ev	0.2046245140167792
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-1.22175
PM7_Electrophilicity_ev	2.5079190710047063
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-one
SMILES	C1=C2CCC3C(C2CCC1=O)CCC4(C3CCC4C(=O)C)C
Canonical_SMILES	O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C
InChI	1/C20H28O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3
InChI_3D	1S/C20H28O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3/t15-,16+,17+,18+,19-,20+/m0/s1
AuxInfo	1/0/N:19,20,5,6,7,8,9,10,11,12,1,4,2,3,13,16,15,14,17,18,22,21/rA:50cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s11;s2s8;s4s9;s7;s11s13s15;s10s15;s12s14s17;s4;s18;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;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;2.5967,2.5196,0;3.4743,3.0237,0;1.7358,1.0056,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;4.349,2.5184,0;6.0059,5.3067,0;5.2163,2.0206,0;-.8653,-.5013,0;7.3306,4.1908,0;.8677,-.9977,0;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;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	ChEBI34188
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34188.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34188.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34188.sdf