CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3002 (967)

Formula C₂₈H₃₇ClO₇

MW 521.05

InChIKey KUVIULQEHSCUHY-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 8

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 3.26

logP 4.0868

PSA 106.97

MR 135.79

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.04495

PM7_Total_Energy_ev -6273.53686

PM7_Electronic_Energy_ev -64869.56076

PM7_Dipole_Debye 4.37889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.882

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 472.22

PM7_COSMO_Volue_cubic_ang 621.03

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 9.882

PM7_Energy_Gap_ev 9.317

PM7_Global_Hardness_ev 4.6585

PM7_Global_Softness_ev 0.2146613716861651

PM7_Chemical_Potential_ev -5.2235

PM7_Electronigativity_ev 5.2235

PM7_Back_Donation_Energy_ev -1.164625

PM7_Electrophilicity_ev 2.9285126381882582

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

SMILES C1=CC2(C(=CC1=O)CCC3C2(C(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@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl)C(=O)COC(=O)CC

InChI 1/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3

InChI_3D 1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1

AuxInfo 1/0/N:25,24,21,22,23,28,27,9,10,1,3,11,2,12,26,15,4,5,13,14,16,6,8,7,17,19,20,18,36,29,33,30,32,31,35,34/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;s9;;;s10;s11s13;s11;s12;s3s4;s6s15;s12s14s18;s13s16s17;s15;s17;s19;;;s6;s7s24;s8s25;d5;d6;d7;d8;s16;s7s18;s8s26;s20;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;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;;5.8629,3.7927,0;4.4308,5.3064,0;8.4761,4.2065,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;3.1418,6.8357,0;10.4451,3.8555,0;6.8474,3.6172,0;3.7863,6.071,0;9.4606,4.031,0;-.8653,-.5013,0;5.5227,4.7331,0;5.4152,5.4823,0;8.1359,5.1468,0;1.9981,4.1641,0;4.0908,4.366,0;7.8319,3.4417,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.1045,2.4317,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.7595,6.5134,0;3.5241,7.1579,0;2.8196,7.218,0;10.5328,4.3477,0;10.3573,3.3632,0;10.9373,3.7677,0;6.9352,4.1094,0;6.7597,3.125,0;3.404,5.7488,0;4.1686,6.3933,0;9.5484,4.5232,0;9.3729,3.5388,0;1.5057,4.2509,0;

Duplicates ChEBI3002

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3002.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3002.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3002.sdf

Formula	C₂₈H₃₇ClO₇
MW	521.05
InChIKey	KUVIULQEHSCUHY-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	8
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	3.26
logP	4.0868
PSA	106.97
MR	135.79
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.04495
PM7_Total_Energy_ev	-6273.53686
PM7_Electronic_Energy_ev	-64869.56076
PM7_Dipole_Debye	4.37889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.882
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	472.22
PM7_COSMO_Volue_cubic_ang	621.03
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	9.882
PM7_Energy_Gap_ev	9.317
PM7_Global_Hardness_ev	4.6585
PM7_Global_Softness_ev	0.2146613716861651
PM7_Chemical_Potential_ev	-5.2235
PM7_Electronigativity_ev	5.2235
PM7_Back_Donation_Energy_ev	-1.164625
PM7_Electrophilicity_ev	2.9285126381882582
OPENEYE_Name	[2-[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] propanoate
SMILES	C1=CC2(C(=CC1=O)CCC3C2(C(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@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl)C(=O)COC(=O)CC
InChI	1/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3
InChI_3D	1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
AuxInfo	1/0/N:25,24,21,22,23,28,27,9,10,1,3,11,2,12,26,15,4,5,13,14,16,6,8,7,17,19,20,18,36,29,33,30,32,31,35,34/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4;s9;;;s10;s11s13;s11;s12;s3s4;s6s15;s12s14s18;s13s16s17;s15;s17;s19;;;s6;s7s24;s8s25;d5;d6;d7;d8;s16;s7s18;s8s26;s20;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;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;;5.8629,3.7927,0;4.4308,5.3064,0;8.4761,4.2065,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;3.1418,6.8357,0;10.4451,3.8555,0;6.8474,3.6172,0;3.7863,6.071,0;9.4606,4.031,0;-.8653,-.5013,0;5.5227,4.7331,0;5.4152,5.4823,0;8.1359,5.1468,0;1.9981,4.1641,0;4.0908,4.366,0;7.8319,3.4417,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.1045,2.4317,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.7595,6.5134,0;3.5241,7.1579,0;2.8196,7.218,0;10.5328,4.3477,0;10.3573,3.3632,0;10.9373,3.7677,0;6.9352,4.1094,0;6.7597,3.125,0;3.404,5.7488,0;4.1686,6.3933,0;9.5484,4.5232,0;9.3729,3.5388,0;1.5057,4.2509,0;
Duplicates	ChEBI3002
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3002.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3002.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3002.sdf