CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187921 (102297)

Formula C₂₉H₄₈O₃

MW 444.7

InChIKey CKFFPLRELSUIHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 6.0306

PSA 60.69

MR 135.116

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.31918

PM7_Total_Energy_ev -5097.54589

PM7_Electronic_Energy_ev -53542.05245

PM7_Dipole_Debye 4.67769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.391

PM7_LUMO_Energy_ev 0.745

PM7_COSMO_Area_square_ang 465.28

PM7_COSMO_Volue_cubic_ang 607.34

PM7_Electron_Affinity_ev -0.745

PM7_Ionization_Energy_ev 9.391

PM7_Energy_Gap_ev 10.136

PM7_Global_Hardness_ev 5.068

PM7_Global_Softness_ev 0.19731649565903708

PM7_Chemical_Potential_ev -4.323

PM7_Electronigativity_ev 4.323

PM7_Back_Donation_Energy_ev -1.267

PM7_Electrophilicity_ev 1.8437577940015786

OPENEYE_Name (3~{S},5~{S},9~{S},10~{S},13~{R},15~{R},17~{R})-10,13-dimethyl-4-methylene-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,9,15-triol

SMILES C12=C3C(CC(C3(CCC1(C4(CCC(C(=C)C4CC2)O)C)O)C)C(C)CCC(C)C(C)C)O

Canonical_SMILES CC([C@@H](CC[C@H]([C@H]1C[C@H](C2=C3[C@@](CC[C@]12C)(O)[C@@]1(C)CC[C@@H](C(=C)[C@@H]1CC3)O)O)C)C)C

InChI 1/C29H48O3/c1-17(2)18(3)8-9-19(4)23-16-25(31)26-22-11-10-21-20(5)24(30)12-13-28(21,7)29(22,32)15-14-27(23,26)6/h17-19,21,23-25,30-32H,5,8-16H2,1-4,6-7H3

InChI_3D 1S/C29H48O3/c1-17(2)18(3)8-9-19(4)23-16-25(31)26-22-11-10-21-20(5)24(30)12-13-28(21,7)29(22,32)15-14-27(23,26)6/h17-19,21,23-25,30-32H,5,8-16H2,1-4,6-7H3/t18-,19-,21+,23-,24+,25-,27-,28+,29-/m1/s1

AuxInfo 1/0/N:22,23,24,21,4,19,20,26,25,6,5,7,10,8,9,11,28,29,27,3,13,1,15,14,12,2,16,18,17,31,30,32/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;;s8;s7;;s2s11;s3s6;s3s7;s11;s2s8s15;s1s9;s10s13s17;s16;s18;;;;;;s25;s15s21s25;s22s23;s24s26s28;s12;s14;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;/rC:3.4759,1.0071,0;4.3477,1.5084,0;.8679,-.4977,0;.8676,-1.4977,0;3.4748,.0023,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;2.5967,2.5196,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;1.7371,0,0;;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;5.3388,4.437,0;2.7609,7.4955,0;1.3518,7.6156,0;1.8761,5.4419,0;3.9297,4.5571,0;3.2852,5.3217,0;4.5742,3.7925,0;1.9963,6.851,0;2.6408,6.0864,0;7.0915,1.5048,0;-.3402,-.9404,0;3.4661,2.0142,0;1.3005,-1.7478,0;.4345,-1.7476,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.0908,1.0061,0;2.1698,.2505,0;-.4925,.0863,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;3.0831,7.1132,0;2.4386,7.8778,0;3.1432,7.8177,0;1.7341,7.9378,0;.9695,7.2933,0;1.0295,7.9979,0;1.5539,5.8242,0;2.1984,5.0596,0;1.4938,5.1196,0;4.312,4.8794,0;3.5474,4.2349,0;3.6675,5.644,0;2.9029,4.9995,0;4.1919,3.4703,0;1.614,6.5287,0;3.0231,6.4086,0;7.3409,1.0715,0;-.8324,-1.0281,0;3.8997,1.7651,0;

Duplicates ChEBI187921

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187921.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187921.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187921.sdf

Formula	C₂₉H₄₈O₃
MW	444.7
InChIKey	CKFFPLRELSUIHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	6.0306
PSA	60.69
MR	135.116
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.31918
PM7_Total_Energy_ev	-5097.54589
PM7_Electronic_Energy_ev	-53542.05245
PM7_Dipole_Debye	4.67769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.391
PM7_LUMO_Energy_ev	0.745
PM7_COSMO_Area_square_ang	465.28
PM7_COSMO_Volue_cubic_ang	607.34
PM7_Electron_Affinity_ev	-0.745
PM7_Ionization_Energy_ev	9.391
PM7_Energy_Gap_ev	10.136
PM7_Global_Hardness_ev	5.068
PM7_Global_Softness_ev	0.19731649565903708
PM7_Chemical_Potential_ev	-4.323
PM7_Electronigativity_ev	4.323
PM7_Back_Donation_Energy_ev	-1.267
PM7_Electrophilicity_ev	1.8437577940015786
OPENEYE_Name	(3~{S},5~{S},9~{S},10~{S},13~{R},15~{R},17~{R})-10,13-dimethyl-4-methylene-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,9,15-triol
SMILES	C12=C3C(CC(C3(CCC1(C4(CCC(C(=C)C4CC2)O)C)O)C)C(C)CCC(C)C(C)C)O
Canonical_SMILES	CC([C@@H](CC[C@H]([C@H]1C[C@H](C2=C3[C@@](CC[C@]12C)(O)[C@@]1(C)CC[C@@H](C(=C)[C@@H]1CC3)O)O)C)C)C
InChI	1/C29H48O3/c1-17(2)18(3)8-9-19(4)23-16-25(31)26-22-11-10-21-20(5)24(30)12-13-28(21,7)29(22,32)15-14-27(23,26)6/h17-19,21,23-25,30-32H,5,8-16H2,1-4,6-7H3
InChI_3D	1S/C29H48O3/c1-17(2)18(3)8-9-19(4)23-16-25(31)26-22-11-10-21-20(5)24(30)12-13-28(21,7)29(22,32)15-14-27(23,26)6/h17-19,21,23-25,30-32H,5,8-16H2,1-4,6-7H3/t18-,19-,21+,23-,24+,25-,27-,28+,29-/m1/s1
AuxInfo	1/0/N:22,23,24,21,4,19,20,26,25,6,5,7,10,8,9,11,28,29,27,3,13,1,15,14,12,2,16,18,17,31,30,32/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;;s8;s7;;s2s11;s3s6;s3s7;s11;s2s8s15;s1s9;s10s13s17;s16;s18;;;;;;s25;s15s21s25;s22s23;s24s26s28;s12;s14;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;/rC:3.4759,1.0071,0;4.3477,1.5084,0;.8679,-.4977,0;.8676,-1.4977,0;3.4748,.0023,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;2.5967,2.5196,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;1.7371,0,0;;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;5.3388,4.437,0;2.7609,7.4955,0;1.3518,7.6156,0;1.8761,5.4419,0;3.9297,4.5571,0;3.2852,5.3217,0;4.5742,3.7925,0;1.9963,6.851,0;2.6408,6.0864,0;7.0915,1.5048,0;-.3402,-.9404,0;3.4661,2.0142,0;1.3005,-1.7478,0;.4345,-1.7476,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.0908,1.0061,0;2.1698,.2505,0;-.4925,.0863,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;3.0831,7.1132,0;2.4386,7.8778,0;3.1432,7.8177,0;1.7341,7.9378,0;.9695,7.2933,0;1.0295,7.9979,0;1.5539,5.8242,0;2.1984,5.0596,0;1.4938,5.1196,0;4.312,4.8794,0;3.5474,4.2349,0;3.6675,5.644,0;2.9029,4.9995,0;4.1919,3.4703,0;1.614,6.5287,0;3.0231,6.4086,0;7.3409,1.0715,0;-.8324,-1.0281,0;3.8997,1.7651,0;
Duplicates	ChEBI187921
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187921.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187921.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187921.sdf