CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187969 (102333)

Formula C₂₇H₄₆O₂

MW 402.66

InChIKey DVOUHDSKUHUBQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.22

logP 6.3595

PSA 40.46

MR 124.777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.8506

PM7_Total_Energy_ev -4529.9091

PM7_Electronic_Energy_ev -47194.45548

PM7_Dipole_Debye 3.62035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev 1.404

PM7_COSMO_Area_square_ang 432.28

PM7_COSMO_Volue_cubic_ang 560.9

PM7_Electron_Affinity_ev -1.404

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 10.573

PM7_Global_Hardness_ev 5.2865

PM7_Global_Softness_ev 0.18916107065165988

PM7_Chemical_Potential_ev -3.8825

PM7_Electronigativity_ev 3.8825

PM7_Back_Donation_Energy_ev -1.321625

PM7_Electrophilicity_ev 1.4256886645228413

OPENEYE_Name (3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhex-4-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-diol

SMILES C(=C(C)C)CCC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C

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

InChI 1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h7,18-25,28-29H,6,8-16H2,1-5H3

InChI_3D 1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h7,18-25,28-29H,6,8-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1

AuxInfo 1/0/N:20,21,24,22,23,25,1,26,5,3,6,4,8,7,9,10,2,27,13,16,15,11,12,17,14,18,19,28,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s4;s6;;;s3;s4;s9s10;s11s12;s5;s6s9;s10s14;s8s12s13;s7s11s15;s2;s2;s18;s19;;s1;s25;s15s24s26;s16;s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:6.3847,6.2994,0;6.2089,7.2839,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;6.9735,7.9283,0;5.2684,7.6238,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.8549,6.1295,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;7.2957,7.546,0;6.6512,8.3106,0;7.3558,8.2506,0;5.4384,8.094,0;5.0984,7.1536,0;4.7982,7.7938,0;.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;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;

Duplicates ChEBI187969

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187969.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187969.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187969.sdf

Formula	C₂₇H₄₆O₂
MW	402.66
InChIKey	DVOUHDSKUHUBQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.22
logP	6.3595
PSA	40.46
MR	124.777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.8506
PM7_Total_Energy_ev	-4529.9091
PM7_Electronic_Energy_ev	-47194.45548
PM7_Dipole_Debye	3.62035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	1.404
PM7_COSMO_Area_square_ang	432.28
PM7_COSMO_Volue_cubic_ang	560.9
PM7_Electron_Affinity_ev	-1.404
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	10.573
PM7_Global_Hardness_ev	5.2865
PM7_Global_Softness_ev	0.18916107065165988
PM7_Chemical_Potential_ev	-3.8825
PM7_Electronigativity_ev	3.8825
PM7_Back_Donation_Energy_ev	-1.321625
PM7_Electrophilicity_ev	1.4256886645228413
OPENEYE_Name	(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhex-4-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-diol
SMILES	C(=C(C)C)CCC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC=C(C)C)C)C)O)C
InChI	1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h7,18-25,28-29H,6,8-16H2,1-5H3
InChI_3D	1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h7,18-25,28-29H,6,8-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1
AuxInfo	1/0/N:20,21,24,22,23,25,1,26,5,3,6,4,8,7,9,10,2,27,13,16,15,11,12,17,14,18,19,28,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s4;s6;;;s3;s4;s9s10;s11s12;s5;s6s9;s10s14;s8s12s13;s7s11s15;s2;s2;s18;s19;;s1;s25;s15s24s26;s16;s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:6.3847,6.2994,0;6.2089,7.2839,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;6.9735,7.9283,0;5.2684,7.6238,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.8549,6.1295,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;7.2957,7.546,0;6.6512,8.3106,0;7.3558,8.2506,0;5.4384,8.094,0;5.0984,7.1536,0;4.7982,7.7938,0;.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;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;
Duplicates	ChEBI187969
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187969.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187969.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187969.sdf