CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187502_s0 (101925)

Formula C₂₇H₄₆O₄

MW 434.66

InChIKey BOFQEAOKHODQKR-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 9

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.3011

PSA 80.92

MR 127.1

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.42836

PM7_Total_Energy_ev -5120.26516

PM7_Electronic_Energy_ev -55149.69296

PM7_Dipole_Debye 3.31955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.864

PM7_LUMO_Energy_ev 0.968

PM7_COSMO_Area_square_ang 429.54

PM7_COSMO_Volue_cubic_ang 590.96

PM7_Electron_Affinity_ev -0.968

PM7_Ionization_Energy_ev 9.864

PM7_Energy_Gap_ev 10.832

PM7_Global_Hardness_ev 5.416

PM7_Global_Softness_ev 0.18463810930576072

PM7_Chemical_Potential_ev -4.448

PM7_Electronigativity_ev 4.448

PM7_Back_Donation_Energy_ev -1.354

PM7_Electrophilicity_ev 1.8265051698670605

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

SMILES C=C(C)CC(CC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)O

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

InChI 1/C27H46O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h16-25,28-31H,1,6-14H2,2-5H3

InChI_3D 1S/C27H46O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h16-25,28-31H,1,6-14H2,2-5H3/t16-,17-,18-,19+,20-,21-,22-,23-,24+,25-,26-,27+/m1/s1

AuxInfo 1/0/N:1,20,23,21,22,4,3,5,6,24,25,7,8,9,2,26,11,15,27,14,10,12,16,17,13,18,19,28,31,29,30/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;;;s3;s7s8;s9;s10s12;s4;s5s7;s8s13;s9;s6s11s12;s10s14s17;s2;s18;s19;;s2;;s14s23s25;s24s25;s15;s16;s17;s27;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;/rC:.5285,7.2486,0;1.5129,7.4244,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;1.8528,8.3649,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.1574,6.6598,0;3.4464,5.1306,0;4.0908,4.366,0;2.8019,5.8952,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;3.5665,6.5397,0;.3585,6.7784,0;.2062,7.6309,0;6.5915,1.5055,0;6.0908,1.0061,0;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;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;1.3826,8.5349,0;2.3231,8.1949,0;2.0228,8.8351,0;.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;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;2.5397,6.9821,0;1.7751,6.3376,0;3.0641,4.8083,0;3.8287,5.4528,0;3.7085,4.0437,0;2.4196,5.573,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;3.4786,7.0319,0;

Duplicates ChEBI187502_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187502_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187502_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187502_s0.sdf

Formula	C₂₇H₄₆O₄
MW	434.66
InChIKey	BOFQEAOKHODQKR-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	9
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.3011
PSA	80.92
MR	127.1
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.42836
PM7_Total_Energy_ev	-5120.26516
PM7_Electronic_Energy_ev	-55149.69296
PM7_Dipole_Debye	3.31955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.864
PM7_LUMO_Energy_ev	0.968
PM7_COSMO_Area_square_ang	429.54
PM7_COSMO_Volue_cubic_ang	590.96
PM7_Electron_Affinity_ev	-0.968
PM7_Ionization_Energy_ev	9.864
PM7_Energy_Gap_ev	10.832
PM7_Global_Hardness_ev	5.416
PM7_Global_Softness_ev	0.18463810930576072
PM7_Chemical_Potential_ev	-4.448
PM7_Electronigativity_ev	4.448
PM7_Back_Donation_Energy_ev	-1.354
PM7_Electrophilicity_ev	1.8265051698670605
OPENEYE_Name	(3~{R},5~{R},7~{R},8~{S},9~{R},10~{R},12~{S},13~{S},14~{R},17~{R})-17-[(1~{R},3~{R})-3-hydroxy-1,5-dimethyl-hex-5-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7,12-triol
SMILES	C=C(C)CC(CC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)O
Canonical_SMILES	CC(=C)C[C@@H](C[C@H]([C@H]1CC[C@H]2[C@@]1(C)[C@@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2[C@@]1(C)CC[C@H](C2)O)C)O
InChI	1/C27H46O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h16-25,28-31H,1,6-14H2,2-5H3
InChI_3D	1S/C27H46O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h16-25,28-31H,1,6-14H2,2-5H3/t16-,17-,18-,19+,20-,21-,22-,23-,24+,25-,26-,27+/m1/s1
AuxInfo	1/0/N:1,20,23,21,22,4,3,5,6,24,25,7,8,9,2,26,11,15,27,14,10,12,16,17,13,18,19,28,31,29,30/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;;;s3;s7s8;s9;s10s12;s4;s5s7;s8s13;s9;s6s11s12;s10s14s17;s2;s18;s19;;s2;;s14s23s25;s24s25;s15;s16;s17;s27;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;/rC:.5285,7.2486,0;1.5129,7.4244,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;1.8528,8.3649,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.1574,6.6598,0;3.4464,5.1306,0;4.0908,4.366,0;2.8019,5.8952,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;3.5665,6.5397,0;.3585,6.7784,0;.2062,7.6309,0;6.5915,1.5055,0;6.0908,1.0061,0;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;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;1.3826,8.5349,0;2.3231,8.1949,0;2.0228,8.8351,0;.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;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;2.5397,6.9821,0;1.7751,6.3376,0;3.0641,4.8083,0;3.8287,5.4528,0;3.7085,4.0437,0;2.4196,5.573,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;3.4786,7.0319,0;
Duplicates	ChEBI187502_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187502_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187502_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187502_s0.sdf