CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187863 (102259)

Formula C₂₇H₄₄O₃

MW 416.64

InChIKey ANPHLQXCHVRCDX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 8

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 0

XLogP3 0

XLogP 4.43

logP 5.5401

PSA 57.53

MR 124.977

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.00243

PM7_Total_Energy_ev -4797.99482

PM7_Electronic_Energy_ev -47433.82041

PM7_Dipole_Debye 3.34378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev 0.927

PM7_COSMO_Area_square_ang 441.01

PM7_COSMO_Volue_cubic_ang 563.9

PM7_Electron_Affinity_ev -0.927

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 10.207

PM7_Global_Hardness_ev 5.1035

PM7_Global_Softness_ev 0.19594396002743217

PM7_Chemical_Potential_ev -4.1765

PM7_Electronigativity_ev 4.1765

PM7_Back_Donation_Energy_ev -1.275875

PM7_Electrophilicity_ev 1.7089401636132067

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

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C(=O)CCC(C)CO)C)C)C)O

Canonical_SMILES OC[C@H](CCC(=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C

InChI 1/C27H44O3/c1-17(16-28)5-10-25(30)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,28-29H,5,7-16H2,1-4H3

InChI_3D 1S/C27H44O3/c1-17(16-28)5-10-25(30)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,28-29H,5,7-16H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,26-,27+/m0/s1

AuxInfo 1/0/N:22,21,19,20,24,1,4,8,6,23,9,7,10,11,5,25,27,26,2,16,12,15,14,13,3,17,18,30,29,28/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s6;;s9;s7;s4;s7s12;s6s12;s8;s5s9;s2s10s13;s11s14s15;s17;s18;;;s3;s23;;s3s15s21;s22s24s25;d3;s16;s25;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;/rC:2.6037,-.4989,0;1.7371,0,0;4.8555,5.0105,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;6.4726,7.331,0;4.6796,5.9949,0;5.664,6.1707,0;7.6329,6.5224,0;4.0908,4.366,0;6.6485,6.3466,0;5.7959,4.6705,0;-.5953,-1.6456,0;8.6173,6.6982,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;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;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9804,7.2431,0;6.9648,7.4189,0;6.3847,7.8232,0;4.5917,6.4871,0;4.1874,5.907,0;5.5761,6.6629,0;5.752,5.6785,0;7.545,7.0146,0;7.7208,6.0302,0;3.7085,4.0437,0;6.7364,5.8543,0;-1.0876,-1.7334,0;8.7873,7.1684,0;

Duplicates ChEBI187863

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187863.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187863.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187863.sdf

Formula	C₂₇H₄₄O₃
MW	416.64
InChIKey	ANPHLQXCHVRCDX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	8
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	0
XLogP3	0
XLogP	4.43
logP	5.5401
PSA	57.53
MR	124.977
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.00243
PM7_Total_Energy_ev	-4797.99482
PM7_Electronic_Energy_ev	-47433.82041
PM7_Dipole_Debye	3.34378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	0.927
PM7_COSMO_Area_square_ang	441.01
PM7_COSMO_Volue_cubic_ang	563.9
PM7_Electron_Affinity_ev	-0.927
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	10.207
PM7_Global_Hardness_ev	5.1035
PM7_Global_Softness_ev	0.19594396002743217
PM7_Chemical_Potential_ev	-4.1765
PM7_Electronigativity_ev	4.1765
PM7_Back_Donation_Energy_ev	-1.275875
PM7_Electrophilicity_ev	1.7089401636132067
OPENEYE_Name	(2~{S},6~{S})-7-hydroxy-2-[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptan-3-one
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C(=O)CCC(C)CO)C)C)C)O
Canonical_SMILES	OC[C@H](CCC(=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C
InChI	1/C27H44O3/c1-17(16-28)5-10-25(30)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,28-29H,5,7-16H2,1-4H3
InChI_3D	1S/C27H44O3/c1-17(16-28)5-10-25(30)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,28-29H,5,7-16H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,26-,27+/m0/s1
AuxInfo	1/0/N:22,21,19,20,24,1,4,8,6,23,9,7,10,11,5,25,27,26,2,16,12,15,14,13,3,17,18,30,29,28/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s6;;s9;s7;s4;s7s12;s6s12;s8;s5s9;s2s10s13;s11s14s15;s17;s18;;;s3;s23;;s3s15s21;s22s24s25;d3;s16;s25;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;/rC:2.6037,-.4989,0;1.7371,0,0;4.8555,5.0105,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;6.4726,7.331,0;4.6796,5.9949,0;5.664,6.1707,0;7.6329,6.5224,0;4.0908,4.366,0;6.6485,6.3466,0;5.7959,4.6705,0;-.5953,-1.6456,0;8.6173,6.6982,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;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;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9804,7.2431,0;6.9648,7.4189,0;6.3847,7.8232,0;4.5917,6.4871,0;4.1874,5.907,0;5.5761,6.6629,0;5.752,5.6785,0;7.545,7.0146,0;7.7208,6.0302,0;3.7085,4.0437,0;6.7364,5.8543,0;-1.0876,-1.7334,0;8.7873,7.1684,0;
Duplicates	ChEBI187863
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187863.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187863.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187863.sdf