CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184145 (98871)

Formula C₂₈H₄₄O₄

MW 444.65

InChIKey BAGNTPMCFKRYDU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 5.6731

PSA 55.76

MR 128.716

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.6873

PM7_Total_Energy_ev -5215.93649

PM7_Electronic_Energy_ev -55044.03561

PM7_Dipole_Debye 3.98706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev 0.141

PM7_COSMO_Area_square_ang 438.16

PM7_COSMO_Volue_cubic_ang 586.14

PM7_Electron_Affinity_ev -0.141

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 9.607

PM7_Global_Hardness_ev 4.8035

PM7_Global_Softness_ev 0.20818153429790778

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -1.200875

PM7_Electrophilicity_ev 2.2628194285416883

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

SMILES C1=C2C(CCC3C2(CCC(C3)O)C)C4CC(C(C4(C1=O)C)CC)OC5(CCC(CO5)C)C

Canonical_SMILES CC[C@H]1[C@H](C[C@@H]2[C@]1(C)C(=O)C=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)O[C@@]1(C)CC[C@H](CO1)C

InChI 1/C28H44O4/c1-6-21-24(32-27(4)12-9-17(2)16-31-27)14-23-20-8-7-18-13-19(29)10-11-26(18,3)22(20)15-25(30)28(21,23)5/h15,17-21,23-24,29H,6-14,16H2,1-5H3

InChI_3D 1S/C28H44O4/c1-6-21-24(32-27(4)12-9-17(2)16-31-27)14-23-20-8-7-18-13-19(29)10-11-26(18,3)22(20)15-25(30)28(21,23)5/h15,17-21,23-24,29H,6-14,16H2,1-5H3/t17-,18+,19+,20-,21+,23+,24+,26+,27+,28-/m1/s1

AuxInfo 1/0/N:27,23,24,26,25,28,5,4,6,7,8,9,10,11,1,12,16,14,18,13,17,2,15,19,3,20,22,21,31,29,30,32/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s7;s6;;;;s2s4;s5s10;s11s13;s6s12;;s7s10;s11s17;s2s8s14;s3s15s17;s9;s16;s20;s21;s22;;s17s27;d3;s12s22;s18;s19s22;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s31;/rC:1.1025,5.6464,0;.4452,6.4097,0;.7623,4.6932,0;-1.1996,6.9911,0;-.8623,7.9378,0;;2.0948,8.4837,0;1.7644,7.534,0;-.8675,.4975,0;.4587,9.0638,0;-2.2137,4.1485,0;.8675,1.5027,0;-.5481,6.2261,0;.1207,8.1209,0;-.8858,5.2788,0;.8675,.4975,0;-.5619,3.5576,0;1.442,9.2486,0;-1.5589,3.3794,0;.7745,7.3569,0;-.2311,4.5097,0;-.8675,1.5027,0;2.5912,.7997,0;-.2081,7.1714,0;-1.214,4.3254,0;-2.5903,1.1954,0;2.1513,3.1088,0;1.1647,3.272,0;1.4105,3.9318,0;0,2.0104,0;.8265,10.8868,0;-1.2132,2.441,0;1.5941,5.7379,0;-1.5182,6.6058,0;-1.6343,7.238,0;-1.3554,8.0208,0;-.8667,8.4378,0;.321,-.3833,0;-.321,-.3833,0;2.4122,8.87,0;2.5309,8.2391,0;2.2577,7.4522,0;1.7676,7.034,0;-1.0376,.0273,0;-1.36,.5838,0;-.0343,9.1471,0;.4542,9.5637,0;-2.5944,3.8244,0;-2.5378,4.5293,0;1.0404,1.9719,0;1.3597,1.4149,0;-.2239,5.8455,0;.6125,8.2113,0;-1.2973,5.5628,0;1.0376,.0273,0;-.5586,3.0576,0;1.8727,9.5027,0;-1.9906,3.127,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-.3009,7.6627,0;-.1154,6.68,0;-.6995,7.0786,0;-1.1218,3.8339,0;-1.3061,4.8168,0;-1.7054,4.2332,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;2.0697,2.6155,0;2.2329,3.6021,0;2.6446,3.0272,0;1.0831,2.7787,0;1.2463,3.7653,0;1.1439,11.2731,0;

Duplicates ChEBI184145

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184145.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184145.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184145.sdf

Formula	C₂₈H₄₄O₄
MW	444.65
InChIKey	BAGNTPMCFKRYDU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	5.6731
PSA	55.76
MR	128.716
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.6873
PM7_Total_Energy_ev	-5215.93649
PM7_Electronic_Energy_ev	-55044.03561
PM7_Dipole_Debye	3.98706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	0.141
PM7_COSMO_Area_square_ang	438.16
PM7_COSMO_Volue_cubic_ang	586.14
PM7_Electron_Affinity_ev	-0.141
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	9.607
PM7_Global_Hardness_ev	4.8035
PM7_Global_Softness_ev	0.20818153429790778
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-1.200875
PM7_Electrophilicity_ev	2.2628194285416883
OPENEYE_Name	(3~{S},5~{S},8~{S},10~{S},13~{S},14~{S},16~{S},17~{R})-16-[(2~{S},5~{R})-2,5-dimethyltetrahydropyran-2-yl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
SMILES	C1=C2C(CCC3C2(CCC(C3)O)C)C4CC(C(C4(C1=O)C)CC)OC5(CCC(CO5)C)C
Canonical_SMILES	CC[C@H]1[C@H](C[C@@H]2[C@]1(C)C(=O)C=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)O[C@@]1(C)CC[C@H](CO1)C
InChI	1/C28H44O4/c1-6-21-24(32-27(4)12-9-17(2)16-31-27)14-23-20-8-7-18-13-19(29)10-11-26(18,3)22(20)15-25(30)28(21,23)5/h15,17-21,23-24,29H,6-14,16H2,1-5H3
InChI_3D	1S/C28H44O4/c1-6-21-24(32-27(4)12-9-17(2)16-31-27)14-23-20-8-7-18-13-19(29)10-11-26(18,3)22(20)15-25(30)28(21,23)5/h15,17-21,23-24,29H,6-14,16H2,1-5H3/t17-,18+,19+,20-,21+,23+,24+,26+,27+,28-/m1/s1
AuxInfo	1/0/N:27,23,24,26,25,28,5,4,6,7,8,9,10,11,1,12,16,14,18,13,17,2,15,19,3,20,22,21,31,29,30,32/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s7;s6;;;;s2s4;s5s10;s11s13;s6s12;;s7s10;s11s17;s2s8s14;s3s15s17;s9;s16;s20;s21;s22;;s17s27;d3;s12s22;s18;s19s22;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s31;/rC:1.1025,5.6464,0;.4452,6.4097,0;.7623,4.6932,0;-1.1996,6.9911,0;-.8623,7.9378,0;;2.0948,8.4837,0;1.7644,7.534,0;-.8675,.4975,0;.4587,9.0638,0;-2.2137,4.1485,0;.8675,1.5027,0;-.5481,6.2261,0;.1207,8.1209,0;-.8858,5.2788,0;.8675,.4975,0;-.5619,3.5576,0;1.442,9.2486,0;-1.5589,3.3794,0;.7745,7.3569,0;-.2311,4.5097,0;-.8675,1.5027,0;2.5912,.7997,0;-.2081,7.1714,0;-1.214,4.3254,0;-2.5903,1.1954,0;2.1513,3.1088,0;1.1647,3.272,0;1.4105,3.9318,0;0,2.0104,0;.8265,10.8868,0;-1.2132,2.441,0;1.5941,5.7379,0;-1.5182,6.6058,0;-1.6343,7.238,0;-1.3554,8.0208,0;-.8667,8.4378,0;.321,-.3833,0;-.321,-.3833,0;2.4122,8.87,0;2.5309,8.2391,0;2.2577,7.4522,0;1.7676,7.034,0;-1.0376,.0273,0;-1.36,.5838,0;-.0343,9.1471,0;.4542,9.5637,0;-2.5944,3.8244,0;-2.5378,4.5293,0;1.0404,1.9719,0;1.3597,1.4149,0;-.2239,5.8455,0;.6125,8.2113,0;-1.2973,5.5628,0;1.0376,.0273,0;-.5586,3.0576,0;1.8727,9.5027,0;-1.9906,3.127,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-.3009,7.6627,0;-.1154,6.68,0;-.6995,7.0786,0;-1.1218,3.8339,0;-1.3061,4.8168,0;-1.7054,4.2332,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;2.0697,2.6155,0;2.2329,3.6021,0;2.6446,3.0272,0;1.0831,2.7787,0;1.2463,3.7653,0;1.1439,11.2731,0;
Duplicates	ChEBI184145
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184145.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184145.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184145.sdf