CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184783_t0 (99477)

Formula C₂₇H₄₆O₄

MW 434.66

InChIKey NNGGTBKKGNUHML-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 3

Chiral_Centers 11

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 5.216

PSA 80.92

MR 127.51

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.14867

PM7_Total_Energy_ev -5120.23111

PM7_Electronic_Energy_ev -52432.80616

PM7_Dipole_Debye 5.08422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev 1.392

PM7_COSMO_Area_square_ang 448.06

PM7_COSMO_Volue_cubic_ang 581.42

PM7_Electron_Affinity_ev -1.392

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 10.177

PM7_Global_Hardness_ev 5.0885

PM7_Global_Softness_ev 0.19652156824211456

PM7_Chemical_Potential_ev -3.6965

PM7_Electronigativity_ev 3.6965

PM7_Back_Donation_Energy_ev -1.272125

PM7_Electrophilicity_ev 1.3426463840031444

OPENEYE_Name (3~{R},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-17-[(~{E},1~{R})-6-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)CCCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)O

Canonical_SMILES O/C=C(/CCC[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)C

InChI 1/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15,17-25,28-31H,5-14H2,1-4H3

InChI_3D 1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15,17-25,28-31H,5-14H2,1-4H3/b16-15+/t17-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

AuxInfo 1/0/N:20,23,21,22,25,24,26,4,3,5,6,7,8,9,1,2,27,11,15,14,10,12,16,17,13,18,19,28,29,30,31/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s5;;;;s3;s7s8;s9;s10s12;s4;s5s7;s8s13;s9;s6s11s12;s10s14s17;s2;s18;s19;;s2;s24;s25;s14s23s26;s1;s15;s16;s17;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;s26;s27;s28;s29;s30;s31;/rC:8.5731,6.0305,0;7.6327,6.3705,0;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;7.4568,7.3549,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.8681,5.726,0;6.1034,5.0815,0;5.3388,4.437,0;4.5742,3.7925,0;8.749,5.0461,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;8.9554,6.3528,0;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;7.949,7.4428,0;6.9646,7.267,0;7.3689,7.8471,0;.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;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.1903,5.3437,0;6.5458,6.1083,0;6.4257,4.6992,0;5.7812,5.4638,0;5.6611,4.0547,0;5.0166,4.8193,0;4.1919,3.4703,0;9.2192,4.8761,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI184783_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184783_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184783_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184783_t0.sdf

Formula	C₂₇H₄₆O₄
MW	434.66
InChIKey	NNGGTBKKGNUHML-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	3
Chiral_Centers	11
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	5.216
PSA	80.92
MR	127.51
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.14867
PM7_Total_Energy_ev	-5120.23111
PM7_Electronic_Energy_ev	-52432.80616
PM7_Dipole_Debye	5.08422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	1.392
PM7_COSMO_Area_square_ang	448.06
PM7_COSMO_Volue_cubic_ang	581.42
PM7_Electron_Affinity_ev	-1.392
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	10.177
PM7_Global_Hardness_ev	5.0885
PM7_Global_Softness_ev	0.19652156824211456
PM7_Chemical_Potential_ev	-3.6965
PM7_Electronigativity_ev	3.6965
PM7_Back_Donation_Energy_ev	-1.272125
PM7_Electrophilicity_ev	1.3426463840031444
OPENEYE_Name	(3~{R},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-17-[(~{E},1~{R})-6-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)CCCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)O
Canonical_SMILES	O/C=C(/CCC[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)C
InChI	1/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15,17-25,28-31H,5-14H2,1-4H3
InChI_3D	1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15,17-25,28-31H,5-14H2,1-4H3/b16-15+/t17-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
AuxInfo	1/0/N:20,23,21,22,25,24,26,4,3,5,6,7,8,9,1,2,27,11,15,14,10,12,16,17,13,18,19,28,29,30,31/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s5;;;;s3;s7s8;s9;s10s12;s4;s5s7;s8s13;s9;s6s11s12;s10s14s17;s2;s18;s19;;s2;s24;s25;s14s23s26;s1;s15;s16;s17;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;s26;s27;s28;s29;s30;s31;/rC:8.5731,6.0305,0;7.6327,6.3705,0;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;7.4568,7.3549,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.8681,5.726,0;6.1034,5.0815,0;5.3388,4.437,0;4.5742,3.7925,0;8.749,5.0461,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;8.9554,6.3528,0;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;7.949,7.4428,0;6.9646,7.267,0;7.3689,7.8471,0;.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;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.1903,5.3437,0;6.5458,6.1083,0;6.4257,4.6992,0;5.7812,5.4638,0;5.6611,4.0547,0;5.0166,4.8193,0;4.1919,3.4703,0;9.2192,4.8761,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI184783_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184783_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184783_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184783_t0.sdf