CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188511 (102818)

Formula C₂₂H₃₁ClO₂

MW 362.94

InChIKey UMRURYMAPMZKQO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 8

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 4.71

logP 5.1868

PSA 34.14

MR 103.614

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.94026

PM7_Total_Energy_ev -3979.66114

PM7_Electronic_Energy_ev -36158.22868

PM7_Dipole_Debye 4.72369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.029

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 358.2

PM7_COSMO_Volue_cubic_ang 458.71

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 10.029

PM7_Energy_Gap_ev 9.644

PM7_Global_Hardness_ev 4.822

PM7_Global_Softness_ev 0.20738282870178348

PM7_Chemical_Potential_ev -5.207

PM7_Electronigativity_ev 5.207

PM7_Back_Donation_Energy_ev -1.2055

PM7_Electrophilicity_ev 2.811369659892161

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

SMILES C1=C2C(CC3C(C2(CCC1=O)C)CCC4(C3CC(C4C(=O)C)C)C)Cl

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

InChI 1/C22H31ClO2/c1-12-9-17-15-11-19(23)18-10-14(25)5-7-21(18,3)16(15)6-8-22(17,4)20(12)13(2)24/h10,12,15-17,19-20H,5-9,11H2,1-4H3

InChI_3D 1S/C22H31ClO2/c1-12-9-17-15-11-19(23)18-10-14(25)5-7-21(18,3)16(15)6-8-22(17,4)20(12)13(2)24/h10,12,15-17,19-20H,5-9,11H2,1-4H3/t12-,15-,16+,17+,19+,20-,21-,22+/m1/s1

AuxInfo 1/0/N:20,19,21,22,5,7,6,8,10,1,9,16,4,3,14,13,15,2,11,12,17,18,25,24,23/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s5;;s7;;;s2s9;s4;s7;s9s13;s10s14;s10s12;s2s6s13;s8s12s15;s4;s16;s17;s18;d3;d4;s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;0,1.0056,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4748,.0023,0;6.0915,1.5061,0;2.6037,-.4989,0;5.2187,3.0279,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;4.4308,5.3064,0;6.6986,4.158,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;3.1064,4.1901,0;3.246,-1.2653,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;.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;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.2824,-.882,0;5.5408,3.4103,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.585,2.428,0;4.901,5.1365,0;3.9606,5.4764,0;4.6007,5.7767,0;6.2295,4.3311,0;7.1677,3.9849,0;6.8717,4.6271,0;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 ChEBI188511

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188511.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188511.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188511.sdf

Formula	C₂₂H₃₁ClO₂
MW	362.94
InChIKey	UMRURYMAPMZKQO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	8
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	4.71
logP	5.1868
PSA	34.14
MR	103.614
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.94026
PM7_Total_Energy_ev	-3979.66114
PM7_Electronic_Energy_ev	-36158.22868
PM7_Dipole_Debye	4.72369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.029
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	358.2
PM7_COSMO_Volue_cubic_ang	458.71
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	10.029
PM7_Energy_Gap_ev	9.644
PM7_Global_Hardness_ev	4.822
PM7_Global_Softness_ev	0.20738282870178348
PM7_Chemical_Potential_ev	-5.207
PM7_Electronigativity_ev	5.207
PM7_Back_Donation_Energy_ev	-1.2055
PM7_Electrophilicity_ev	2.811369659892161
OPENEYE_Name	(6~{S},8~{S},9~{S},10~{R},13~{S},14~{S},16~{R},17~{S})-17-acetyl-6-chloro-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2C(CC3C(C2(CCC1=O)C)CCC4(C3CC(C4C(=O)C)C)C)Cl
Canonical_SMILES	O=C1CC[C@]2(C(=C1)[C@@H](Cl)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2C(=O)C)C)C)C
InChI	1/C22H31ClO2/c1-12-9-17-15-11-19(23)18-10-14(25)5-7-21(18,3)16(15)6-8-22(17,4)20(12)13(2)24/h10,12,15-17,19-20H,5-9,11H2,1-4H3
InChI_3D	1S/C22H31ClO2/c1-12-9-17-15-11-19(23)18-10-14(25)5-7-21(18,3)16(15)6-8-22(17,4)20(12)13(2)24/h10,12,15-17,19-20H,5-9,11H2,1-4H3/t12-,15-,16+,17+,19+,20-,21-,22+/m1/s1
AuxInfo	1/0/N:20,19,21,22,5,7,6,8,10,1,9,16,4,3,14,13,15,2,11,12,17,18,25,24,23/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s5;;s7;;;s2s9;s4;s7;s9s13;s10s14;s10s12;s2s6s13;s8s12s15;s4;s16;s17;s18;d3;d4;s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;0,1.0056,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4748,.0023,0;6.0915,1.5061,0;2.6037,-.4989,0;5.2187,3.0279,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;4.4308,5.3064,0;6.6986,4.158,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;3.1064,4.1901,0;3.246,-1.2653,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;.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;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.2824,-.882,0;5.5408,3.4103,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.585,2.428,0;4.901,5.1365,0;3.9606,5.4764,0;4.6007,5.7767,0;6.2295,4.3311,0;7.1677,3.9849,0;6.8717,4.6271,0;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	ChEBI188511
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188511.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188511.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188511.sdf