CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187672_s0 (102080)

Formula C₂₈H₄₀O₃

MW 424.62

InChIKey NGVZICUXTBJFIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.29

logP 6.4225

PSA 43.37

MR 126.157

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.49201

PM7_Total_Energy_ev -4866.60366

PM7_Electronic_Energy_ev -48324.97323

PM7_Dipole_Debye 7.12914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.787

PM7_LUMO_Energy_ev -0.055

PM7_COSMO_Area_square_ang 433.64

PM7_COSMO_Volue_cubic_ang 552.41

PM7_Electron_Affinity_ev 0.055

PM7_Ionization_Energy_ev 9.787

PM7_Energy_Gap_ev 9.732

PM7_Global_Hardness_ev 4.866

PM7_Global_Softness_ev 0.20550760378133992

PM7_Chemical_Potential_ev -4.921

PM7_Electronigativity_ev 4.921

PM7_Back_Donation_Energy_ev -1.2165

PM7_Electrophilicity_ev 2.488310830250719

OPENEYE_Name (2~{R})-2-[(1~{S})-1-[(8~{R},9~{R},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4C(C5CC(=C(C(=O)O5)C)C)C)C

Canonical_SMILES O=C1CC[C@@]2(C(=C1)CC[C@H]1[C@H]2CC[C@@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1CC(=C(C(=O)O1)C)C)C)C)C

InChI 1/C28H40O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h15,18,21-25H,6-14H2,1-5H3

InChI_3D 1S/C28H40O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h15,18,21-25H,6-14H2,1-5H3/t18-,21+,22+,23-,24+,25+,27+,28-/m0/s1

AuxInfo 1/0/N:24,23,27,25,26,7,10,14,12,9,13,11,15,8,1,4,2,28,3,5,16,19,18,17,20,6,21,22,29,30,31/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;s5;s7;s9;;;s12;s13;s10;s13s16;s12s16;s14;s8;s3s11s17;s15s18s19;s2;s4;s21;s22;;s19s20s27;d5;d6;s6s20;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:4.6893,7.1271,0;-.8675,.4975,0;4.5172,6.1404,0;;3.9259,7.7738,0;-.8675,1.5027,0;5.2813,5.4954,0;.8675,.4975,0;2.9803,7.4315,0;5.1066,4.5057,0;2.7982,6.4425,0;4.5833,1.5334,0;2.4407,4.4745,0;3.634,1.1883,0;2.2654,3.4777,0;4.1622,4.1627,0;3.3894,4.8131,0;3.9876,3.1723,0;2.8553,1.836,0;.8675,1.5027,0;3.5712,5.7993,0;3.0383,2.8272,0;-1.7328,-.0038,0;0,-1,0;3.7443,6.7842,0;3.8016,2.1812,0;.2749,2.7868,0;1.2132,2.441,0;4.1027,8.758,0;-1.735,2.0001,0;0,2.0104,0;5.1594,7.2975,0;5.751,5.3239,0;5.5322,5.9279,0;1.36,.5838,0;1.0376,.0273,0;2.8953,7.9242,0;2.4803,7.4343,0;5.1932,4.0133,0;5.6066,4.5056,0;2.329,6.6152,0;2.5483,6.0094,0;4.7541,1.0635,0;5.0532,1.7042,0;2.3558,4.9672,0;1.9407,4.4753,0;3.2519,.8659,0;3.8845,.7556,0;1.7956,3.6488,0;2.0151,3.0449,0;3.6922,3.992,0;3.86,4.982,0;4.4857,3.2158,0;2.6054,1.403,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;.5,-1,0;0,-1.5,0;-.5,-1,0;4.2368,6.6977,0;3.2518,6.8708,0;3.8308,7.2767,0;4.1247,2.5629,0;3.4786,1.7996,0;4.1833,1.8582,0;.102,2.3176,0;-.1943,2.9596,0;.4477,3.2559,0;1.3861,2.9102,0;

Duplicates ChEBI187672_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187672_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187672_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187672_s0.sdf

Formula	C₂₈H₄₀O₃
MW	424.62
InChIKey	NGVZICUXTBJFIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.29
logP	6.4225
PSA	43.37
MR	126.157
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.49201
PM7_Total_Energy_ev	-4866.60366
PM7_Electronic_Energy_ev	-48324.97323
PM7_Dipole_Debye	7.12914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.787
PM7_LUMO_Energy_ev	-0.055
PM7_COSMO_Area_square_ang	433.64
PM7_COSMO_Volue_cubic_ang	552.41
PM7_Electron_Affinity_ev	0.055
PM7_Ionization_Energy_ev	9.787
PM7_Energy_Gap_ev	9.732
PM7_Global_Hardness_ev	4.866
PM7_Global_Softness_ev	0.20550760378133992
PM7_Chemical_Potential_ev	-4.921
PM7_Electronigativity_ev	4.921
PM7_Back_Donation_Energy_ev	-1.2165
PM7_Electrophilicity_ev	2.488310830250719
OPENEYE_Name	(2~{R})-2-[(1~{S})-1-[(8~{R},9~{R},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4C(C5CC(=C(C(=O)O5)C)C)C)C
Canonical_SMILES	O=C1CC[C@@]2(C(=C1)CC[C@H]1[C@H]2CC[C@@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1CC(=C(C(=O)O1)C)C)C)C)C
InChI	1/C28H40O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h15,18,21-25H,6-14H2,1-5H3
InChI_3D	1S/C28H40O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h15,18,21-25H,6-14H2,1-5H3/t18-,21+,22+,23-,24+,25+,27+,28-/m0/s1
AuxInfo	1/0/N:24,23,27,25,26,7,10,14,12,9,13,11,15,8,1,4,2,28,3,5,16,19,18,17,20,6,21,22,29,30,31/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;s5;s7;s9;;;s12;s13;s10;s13s16;s12s16;s14;s8;s3s11s17;s15s18s19;s2;s4;s21;s22;;s19s20s27;d5;d6;s6s20;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:4.6893,7.1271,0;-.8675,.4975,0;4.5172,6.1404,0;;3.9259,7.7738,0;-.8675,1.5027,0;5.2813,5.4954,0;.8675,.4975,0;2.9803,7.4315,0;5.1066,4.5057,0;2.7982,6.4425,0;4.5833,1.5334,0;2.4407,4.4745,0;3.634,1.1883,0;2.2654,3.4777,0;4.1622,4.1627,0;3.3894,4.8131,0;3.9876,3.1723,0;2.8553,1.836,0;.8675,1.5027,0;3.5712,5.7993,0;3.0383,2.8272,0;-1.7328,-.0038,0;0,-1,0;3.7443,6.7842,0;3.8016,2.1812,0;.2749,2.7868,0;1.2132,2.441,0;4.1027,8.758,0;-1.735,2.0001,0;0,2.0104,0;5.1594,7.2975,0;5.751,5.3239,0;5.5322,5.9279,0;1.36,.5838,0;1.0376,.0273,0;2.8953,7.9242,0;2.4803,7.4343,0;5.1932,4.0133,0;5.6066,4.5056,0;2.329,6.6152,0;2.5483,6.0094,0;4.7541,1.0635,0;5.0532,1.7042,0;2.3558,4.9672,0;1.9407,4.4753,0;3.2519,.8659,0;3.8845,.7556,0;1.7956,3.6488,0;2.0151,3.0449,0;3.6922,3.992,0;3.86,4.982,0;4.4857,3.2158,0;2.6054,1.403,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;.5,-1,0;0,-1.5,0;-.5,-1,0;4.2368,6.6977,0;3.2518,6.8708,0;3.8308,7.2767,0;4.1247,2.5629,0;3.4786,1.7996,0;4.1833,1.8582,0;.102,2.3176,0;-.1943,2.9596,0;.4477,3.2559,0;1.3861,2.9102,0;
Duplicates	ChEBI187672_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187672_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187672_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187672_s0.sdf