CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31184 (9178)

Formula C₂₈H₃₇ClO₇

MW 521.05

InChIKey DJHCCTTVDRAMEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.12

logP 3.9427

PSA 106.97

MR 135.752

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.05422

PM7_Total_Energy_ev -6273.45993

PM7_Electronic_Energy_ev -64647.76716

PM7_Dipole_Debye 3.76057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.946

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 473.27

PM7_COSMO_Volue_cubic_ang 618.76

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 9.946

PM7_Energy_Gap_ev 9.321

PM7_Global_Hardness_ev 4.6605

PM7_Global_Softness_ev 0.214569252226156

PM7_Chemical_Potential_ev -5.2855

PM7_Electronigativity_ev 5.2855

PM7_Back_Donation_Energy_ev -1.165125

PM7_Electrophilicity_ev 2.997158057075421

OPENEYE_Name [2-[(7~{R},8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},16~{R},17~{R})-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] propanoate

SMILES C1=CC2(C(=CC1=O)CC(C3C2C(CC4(C3CC(C4(C(=O)COC(=O)CC)OC(=O)CC)C)C)O)Cl)C

Canonical_SMILES CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2[C@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC

InChI 1/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3

InChI_3D 1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1

AuxInfo 1/0/N:25,24,21,22,23,28,27,1,3,10,2,9,11,26,15,4,5,12,17,16,6,8,7,13,14,18,20,19,36,29,33,30,32,31,35,34/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;;;s10;s12;s13;s10;s11s14;s9s13;s3s4s14;s6s15;s11s12s19;s15;s18;s20;;;s6;s7s24;s8s25;d5;d6;d7;d8;s16;s7s19;s8s26;s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;6.0059,5.3067,0;4.1262,7.0115,0;2.6037,-.4989,0;6.0915,1.5061,0;3.4743,3.0237,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;6.0928,2.5162,0;2.5967,2.5196,0;3.4748,.0023,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.439,3.4544,0;.8686,.5076,0;5.2163,2.0206,0;7.2944,6.8363,0;4.8061,8.8924,0;4.4308,5.3064,0;6.6501,6.0715,0;4.4662,7.9519,0;-.8653,-.5013,0;3.1064,4.1901,0;5.0214,5.4822,0;3.1418,6.8357,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;3.8155,-.9379,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;6.585,2.428,0;2.1045,2.4317,0;3.9673,.0885,0;6.9081,3.2813,0;5.9699,3.6275,0;6.6121,3.9234,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;6.912,7.1584,0;7.6768,6.5142,0;7.6165,7.2187,0;4.3359,9.0624,0;5.2763,8.7224,0;4.9761,9.3626,0;3.9606,5.4764,0;4.901,5.1365,0;6.2677,6.3936,0;7.0325,5.7494,0;3.9959,8.1219,0;4.9364,7.782,0;1.5057,4.2509,0;

Duplicates ChEBI31184

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31184.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31184.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31184.sdf

Formula	C₂₈H₃₇ClO₇
MW	521.05
InChIKey	DJHCCTTVDRAMEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.12
logP	3.9427
PSA	106.97
MR	135.752
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.05422
PM7_Total_Energy_ev	-6273.45993
PM7_Electronic_Energy_ev	-64647.76716
PM7_Dipole_Debye	3.76057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.946
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	473.27
PM7_COSMO_Volue_cubic_ang	618.76
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	9.946
PM7_Energy_Gap_ev	9.321
PM7_Global_Hardness_ev	4.6605
PM7_Global_Softness_ev	0.214569252226156
PM7_Chemical_Potential_ev	-5.2855
PM7_Electronigativity_ev	5.2855
PM7_Back_Donation_Energy_ev	-1.165125
PM7_Electrophilicity_ev	2.997158057075421
OPENEYE_Name	[2-[(7~{R},8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},16~{R},17~{R})-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] propanoate
SMILES	C1=CC2(C(=CC1=O)CC(C3C2C(CC4(C3CC(C4(C(=O)COC(=O)CC)OC(=O)CC)C)C)O)Cl)C
Canonical_SMILES	CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2[C@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC
InChI	1/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3
InChI_3D	1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1
AuxInfo	1/0/N:25,24,21,22,23,28,27,1,3,10,2,9,11,26,15,4,5,12,17,16,6,8,7,13,14,18,20,19,36,29,33,30,32,31,35,34/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;;;s10;s12;s13;s10;s11s14;s9s13;s3s4s14;s6s15;s11s12s19;s15;s18;s20;;;s6;s7s24;s8s25;d5;d6;d7;d8;s16;s7s19;s8s26;s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;6.0059,5.3067,0;4.1262,7.0115,0;2.6037,-.4989,0;6.0915,1.5061,0;3.4743,3.0237,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;6.0928,2.5162,0;2.5967,2.5196,0;3.4748,.0023,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.439,3.4544,0;.8686,.5076,0;5.2163,2.0206,0;7.2944,6.8363,0;4.8061,8.8924,0;4.4308,5.3064,0;6.6501,6.0715,0;4.4662,7.9519,0;-.8653,-.5013,0;3.1064,4.1901,0;5.0214,5.4822,0;3.1418,6.8357,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;3.8155,-.9379,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;6.585,2.428,0;2.1045,2.4317,0;3.9673,.0885,0;6.9081,3.2813,0;5.9699,3.6275,0;6.6121,3.9234,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;6.912,7.1584,0;7.6768,6.5142,0;7.6165,7.2187,0;4.3359,9.0624,0;5.2763,8.7224,0;4.9761,9.3626,0;3.9606,5.4764,0;4.901,5.1365,0;6.2677,6.3936,0;7.0325,5.7494,0;3.9959,8.1219,0;4.9364,7.782,0;1.5057,4.2509,0;
Duplicates	ChEBI31184
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31184.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31184.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31184.sdf