CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187534 (101951)

Formula C₂₈H₄₆O₃

MW 430.67

InChIKey WRDZSRNTPLFBER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.47

logP 5.9286

PSA 57.53

MR 129.822

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.98882

PM7_Total_Energy_ev -4947.91151

PM7_Electronic_Energy_ev -50975.90504

PM7_Dipole_Debye 4.2436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.708

PM7_LUMO_Energy_ev 0.91

PM7_COSMO_Area_square_ang 453.26

PM7_COSMO_Volue_cubic_ang 586.49

PM7_Electron_Affinity_ev -0.91

PM7_Ionization_Energy_ev 9.708

PM7_Energy_Gap_ev 10.618

PM7_Global_Hardness_ev 5.309

PM7_Global_Softness_ev 0.1883593897155773

PM7_Chemical_Potential_ev -4.399

PM7_Electronigativity_ev 4.399

PM7_Back_Donation_Energy_ev -1.32725

PM7_Electrophilicity_ev 1.822490205311735

OPENEYE_Name (5~{R},6~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-5,6-dihydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-one

SMILES C1(=O)CCC2(C3CCC4(C(C3CC(C2(C1)O)O)CCC4C(C)CCC(=C)C(C)C)C)C

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

InChI 1/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h17,19,21-25,30-31H,3,7-16H2,1-2,4-6H3

InChI_3D 1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h17,19,21-25,30-31H,3,7-16H2,1-2,4-6H3/t19-,21+,22-,23+,24+,25-,26-,27-,28+/m1/s1

AuxInfo 1/0/N:22,23,2,24,21,20,25,26,9,7,4,8,10,6,11,5,27,3,28,1,14,15,12,13,16,18,17,19,29,30,31/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;s1;s4;;;s7;s8;;s7;s8;s11s12s13;s9;s11;s6s13;s10s12s15;s5s16s17;s17;s18;;;;s3;s25;s3s22s23;s15s24s26;d1;s16;s19;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;/rC:;1.6563,5.9105,0;2.6408,6.0864,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4748,.0023,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;2.6037,-.4989,0;1.7358,1.0056,0;4.349,2.5184,0;1.7371,0,0;.8686,.5076,0;5.2163,2.0206,0;2.0402,7.3667,0;3.3206,7.9673,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;2.9807,7.0268,0;4.5742,3.7925,0;-.8653,-.5013,0;3.7278,-1.8401,0;1.7351,-1.75,0;1.4864,5.4403,0;1.3341,6.2928,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;2.2824,-.882,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.8703,6.8965,0;2.2102,7.837,0;1.57,7.5367,0;2.8504,8.1372,0;3.7908,7.7973,0;3.4906,8.4375,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;2.9029,4.9995,0;3.6675,5.644,0;4.312,4.8794,0;3.5474,4.2349,0;3.4509,6.8568,0;4.1919,3.4703,0;3.5565,-2.3099,0;2.1678,-2.0005,0;

Duplicates ChEBI187534

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187534.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187534.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187534.sdf

Formula	C₂₈H₄₆O₃
MW	430.67
InChIKey	WRDZSRNTPLFBER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.47
logP	5.9286
PSA	57.53
MR	129.822
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.98882
PM7_Total_Energy_ev	-4947.91151
PM7_Electronic_Energy_ev	-50975.90504
PM7_Dipole_Debye	4.2436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.708
PM7_LUMO_Energy_ev	0.91
PM7_COSMO_Area_square_ang	453.26
PM7_COSMO_Volue_cubic_ang	586.49
PM7_Electron_Affinity_ev	-0.91
PM7_Ionization_Energy_ev	9.708
PM7_Energy_Gap_ev	10.618
PM7_Global_Hardness_ev	5.309
PM7_Global_Softness_ev	0.1883593897155773
PM7_Chemical_Potential_ev	-4.399
PM7_Electronigativity_ev	4.399
PM7_Back_Donation_Energy_ev	-1.32725
PM7_Electrophilicity_ev	1.822490205311735
OPENEYE_Name	(5~{R},6~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-5,6-dihydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-one
SMILES	C1(=O)CCC2(C3CCC4(C(C3CC(C2(C1)O)O)CCC4C(C)CCC(=C)C(C)C)C)C
Canonical_SMILES	O=C1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C
InChI	1/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h17,19,21-25,30-31H,3,7-16H2,1-2,4-6H3
InChI_3D	1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h17,19,21-25,30-31H,3,7-16H2,1-2,4-6H3/t19-,21+,22-,23+,24+,25-,26-,27-,28+/m1/s1
AuxInfo	1/0/N:22,23,2,24,21,20,25,26,9,7,4,8,10,6,11,5,27,3,28,1,14,15,12,13,16,18,17,19,29,30,31/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;s1;s4;;;s7;s8;;s7;s8;s11s12s13;s9;s11;s6s13;s10s12s15;s5s16s17;s17;s18;;;;s3;s25;s3s22s23;s15s24s26;d1;s16;s19;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;/rC:;1.6563,5.9105,0;2.6408,6.0864,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4748,.0023,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;2.6037,-.4989,0;1.7358,1.0056,0;4.349,2.5184,0;1.7371,0,0;.8686,.5076,0;5.2163,2.0206,0;2.0402,7.3667,0;3.3206,7.9673,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;2.9807,7.0268,0;4.5742,3.7925,0;-.8653,-.5013,0;3.7278,-1.8401,0;1.7351,-1.75,0;1.4864,5.4403,0;1.3341,6.2928,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;2.2824,-.882,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.8703,6.8965,0;2.2102,7.837,0;1.57,7.5367,0;2.8504,8.1372,0;3.7908,7.7973,0;3.4906,8.4375,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;2.9029,4.9995,0;3.6675,5.644,0;4.312,4.8794,0;3.5474,4.2349,0;3.4509,6.8568,0;4.1919,3.4703,0;3.5565,-2.3099,0;2.1678,-2.0005,0;
Duplicates	ChEBI187534
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187534.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187534.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187534.sdf