CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34400 (10927)

Formula C₂₁H₂₉ClO₂

MW 348.91

InChIKey MSWUPHPHYAFBLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 56

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 4.56

logP 5.29

PSA 34.14

MR 98.807

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.3461

PM7_Total_Energy_ev -3829.62173

PM7_Electronic_Energy_ev -33687.5994

PM7_Dipole_Debye 4.07655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.778

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 342.17

PM7_COSMO_Volue_cubic_ang 436.26

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 9.778

PM7_Energy_Gap_ev 9.354

PM7_Global_Hardness_ev 4.677

PM7_Global_Softness_ev 0.21381227282446014

PM7_Chemical_Potential_ev -5.101

PM7_Electronigativity_ev 5.101

PM7_Back_Donation_Energy_ev -1.16925

PM7_Electrophilicity_ev 2.781719157579645

OPENEYE_Name (8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-acetyl-4-chloro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

SMILES C1(=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4C(=O)C)C)Cl

Canonical_SMILES O=C1CC[C@]2(C(=C1Cl)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C

InChI 1/C21H29ClO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h13-16H,4-11H2,1-3H3

InChI_3D 1S/C21H29ClO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h13-16H,4-11H2,1-3H3/t13-,14+,15-,16-,20+,21+/m0/s1

AuxInfo 1/0/N:19,21,20,7,5,9,10,11,6,12,8,4,14,13,16,15,2,3,1,18,17,24,23,22/rA:53cCCCCCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s11;s4s9;s7;s11s14;s10s14;s2s8s15;s12s13s16;s4;s17;s18;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/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;5.2187,3.0279,0;3.4759,1.0071,0;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;-.8653,-.5013,0;7.3306,4.1908,0;.8676,-1.4977,0;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;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;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 ChEBI34400

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34400.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34400.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34400.sdf

Formula	C₂₁H₂₉ClO₂
MW	348.91
InChIKey	MSWUPHPHYAFBLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	56
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	4.56
logP	5.29
PSA	34.14
MR	98.807
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.3461
PM7_Total_Energy_ev	-3829.62173
PM7_Electronic_Energy_ev	-33687.5994
PM7_Dipole_Debye	4.07655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.778
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	342.17
PM7_COSMO_Volue_cubic_ang	436.26
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	9.778
PM7_Energy_Gap_ev	9.354
PM7_Global_Hardness_ev	4.677
PM7_Global_Softness_ev	0.21381227282446014
PM7_Chemical_Potential_ev	-5.101
PM7_Electronigativity_ev	5.101
PM7_Back_Donation_Energy_ev	-1.16925
PM7_Electrophilicity_ev	2.781719157579645
OPENEYE_Name	(8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-acetyl-4-chloro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1(=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4C(=O)C)C)Cl
Canonical_SMILES	O=C1CC[C@]2(C(=C1Cl)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI	1/C21H29ClO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h13-16H,4-11H2,1-3H3
InChI_3D	1S/C21H29ClO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h13-16H,4-11H2,1-3H3/t13-,14+,15-,16-,20+,21+/m0/s1
AuxInfo	1/0/N:19,21,20,7,5,9,10,11,6,12,8,4,14,13,16,15,2,3,1,18,17,24,23,22/rA:53cCCCCCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s11;s4s9;s7;s11s14;s10s14;s2s8s15;s12s13s16;s4;s17;s18;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/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;5.2187,3.0279,0;3.4759,1.0071,0;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;-.8653,-.5013,0;7.3306,4.1908,0;.8676,-1.4977,0;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;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;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	ChEBI34400
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34400.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34400.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34400.sdf