CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186772_s0 (101262)

Formula C₂₇H₄₄O₆

MW 464.64

InChIKey YMJUBWSBLMHBSR-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.2233

PSA 118.22

MR 128.872

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.71004

PM7_Total_Energy_ev -5683.73234

PM7_Electronic_Energy_ev -57795.69447

PM7_Dipole_Debye 6.47184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.874

PM7_LUMO_Energy_ev 0.775

PM7_COSMO_Area_square_ang 459.99

PM7_COSMO_Volue_cubic_ang 599.12

PM7_Electron_Affinity_ev -0.775

PM7_Ionization_Energy_ev 9.874

PM7_Energy_Gap_ev 10.649

PM7_Global_Hardness_ev 5.3245

PM7_Global_Softness_ev 0.187811062071556

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.331125

PM7_Electrophilicity_ev 1.9436520095783643

OPENEYE_Name (~{E},2~{S},6~{R})-2-(hydroxymethyl)-6-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{R},12~{S},13~{S},14~{R},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hept-3-enoic acid

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

Canonical_SMILES OC[C@@H](C(=O)O)/C=C/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

InChI 1/C27H44O6/c1-15(5-4-6-16(14-28)25(32)33)19-7-8-20-24-21(13-23(31)27(19,20)3)26(2)10-9-18(29)11-17(26)12-22(24)30/h4,6,15-24,28-31H,5,7-14H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C27H44O6/c1-15(5-4-6-16(14-28)25(32)33)19-7-8-20-24-21(13-23(31)27(19,20)3)26(2)10-9-18(29)11-17(26)12-22(24)30/h4,6,15-24,28-31H,5,7-14H2,1-3H3,(H,32,33)/b6-4+/t15-,16+,17-,18-,19-,20-,21-,22-,23+,24-,26-,27+/m1/s1

AuxInfo 1/1/N:23,21,22,1,24,2,5,4,6,7,8,9,10,25,27,26,12,16,15,11,13,17,18,14,3,19,20,33,30,31,32,28,29/E:(32,33)/F:23,21,22,1,24,2,5,4,6,7,8,9,10,25,27,26,12,16,15,11,13,17,18,14,3,19,20,33,30,31,32,29,28/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s6;;;;s4;s8s9;s10;s11s13;s5;s6s8;s9s14;s10;s7s12s13;s11s15s18;s19;s20;;s1;;s2s3s25;s15s23s24;d3;s3;s16;s17;s18;s25;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;s31;s32;s33;/rC:2.8019,5.8952,0;3.1418,6.8357,0;3.2619,8.2448,0;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;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;3.4464,5.1306,0;1.8528,8.3649,0;2.4973,7.6003,0;4.0908,4.366,0;3.0861,9.2292,0;4.2024,7.9048,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;1.2083,9.1295,0;2.3097,5.8073,0;3.634,6.9236,0;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;.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;3.8287,5.4528,0;3.0641,4.8083,0;2.2351,8.6871,0;1.4705,8.0426,0;2.115,7.278,0;3.7085,4.0437,0;4.5847,8.2271,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;1.3783,9.5997,0;

Duplicates ChEBI186772_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186772_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186772_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186772_s0.sdf

Formula	C₂₇H₄₄O₆
MW	464.64
InChIKey	YMJUBWSBLMHBSR-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.2233
PSA	118.22
MR	128.872
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.71004
PM7_Total_Energy_ev	-5683.73234
PM7_Electronic_Energy_ev	-57795.69447
PM7_Dipole_Debye	6.47184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.874
PM7_LUMO_Energy_ev	0.775
PM7_COSMO_Area_square_ang	459.99
PM7_COSMO_Volue_cubic_ang	599.12
PM7_Electron_Affinity_ev	-0.775
PM7_Ionization_Energy_ev	9.874
PM7_Energy_Gap_ev	10.649
PM7_Global_Hardness_ev	5.3245
PM7_Global_Softness_ev	0.187811062071556
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.331125
PM7_Electrophilicity_ev	1.9436520095783643
OPENEYE_Name	(~{E},2~{S},6~{R})-2-(hydroxymethyl)-6-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{R},12~{S},13~{S},14~{R},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hept-3-enoic acid
SMILES	C(=CC(C(=O)O)CO)CC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C
Canonical_SMILES	OC[C@@H](C(=O)O)/C=C/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
InChI	1/C27H44O6/c1-15(5-4-6-16(14-28)25(32)33)19-7-8-20-24-21(13-23(31)27(19,20)3)26(2)10-9-18(29)11-17(26)12-22(24)30/h4,6,15-24,28-31H,5,7-14H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C27H44O6/c1-15(5-4-6-16(14-28)25(32)33)19-7-8-20-24-21(13-23(31)27(19,20)3)26(2)10-9-18(29)11-17(26)12-22(24)30/h4,6,15-24,28-31H,5,7-14H2,1-3H3,(H,32,33)/b6-4+/t15-,16+,17-,18-,19-,20-,21-,22-,23+,24-,26-,27+/m1/s1
AuxInfo	1/1/N:23,21,22,1,24,2,5,4,6,7,8,9,10,25,27,26,12,16,15,11,13,17,18,14,3,19,20,33,30,31,32,28,29/E:(32,33)/F:23,21,22,1,24,2,5,4,6,7,8,9,10,25,27,26,12,16,15,11,13,17,18,14,3,19,20,33,30,31,32,29,28/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s6;;;;s4;s8s9;s10;s11s13;s5;s6s8;s9s14;s10;s7s12s13;s11s15s18;s19;s20;;s1;;s2s3s25;s15s23s24;d3;s3;s16;s17;s18;s25;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;s31;s32;s33;/rC:2.8019,5.8952,0;3.1418,6.8357,0;3.2619,8.2448,0;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;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;3.4464,5.1306,0;1.8528,8.3649,0;2.4973,7.6003,0;4.0908,4.366,0;3.0861,9.2292,0;4.2024,7.9048,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;1.2083,9.1295,0;2.3097,5.8073,0;3.634,6.9236,0;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;.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;3.8287,5.4528,0;3.0641,4.8083,0;2.2351,8.6871,0;1.4705,8.0426,0;2.115,7.278,0;3.7085,4.0437,0;4.5847,8.2271,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;1.3783,9.5997,0;
Duplicates	ChEBI186772_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186772_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186772_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186772_s0.sdf