CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185217_s0 (99872)

Formula C₃₅H₄₂O₆

MW 558.71

InChIKey VLQNALFJVBGYOK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.84

logP 8.3502

PSA 111.13

MR 166.615

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.89274

PM7_Total_Energy_ev -6637.64125

PM7_Electronic_Energy_ev -66946.21967

PM7_Dipole_Debye 3.82667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 564.47

PM7_COSMO_Volue_cubic_ang 698.45

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 3.1755273900037393

OPENEYE_Name 6-[(~{E})-5-[(1~{R},4~{a}~{R},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-enyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(c(c3O)CC=C(C)CCC4C(=C)CCC5C4(CCCC5(C)C)C)O)O)O

Canonical_SMILES C/C(=CCc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(C)CCCC2(C)C

InChI 1/C35H42O6/c1-20(8-15-25-21(2)9-16-28-34(3,4)17-6-18-35(25,28)5)7-14-24-26(37)19-27-29(30(24)38)31(39)32(40)33(41-27)22-10-12-23(36)13-11-22/h7,10-13,19,25,28,36-38,40H,2,6,8-9,14-18H2,1,3-5H3

InChI_3D 1S/C35H42O6/c1-20(8-15-25-21(2)9-16-28-34(3,4)17-6-18-35(25,28)5)7-14-24-26(37)19-27-29(30(24)38)31(39)32(40)33(41-27)22-10-12-23(36)13-11-22/h7,10-13,19,25,28,36-38,40H,2,6,8-9,14-18H2,1,3-5H3/b20-7+/t25-,28-,35-/m1/s1

AuxInfo 1/0/N:29,17,31,32,30,22,18,34,20,1,2,3,4,33,35,21,24,23,5,19,16,6,10,8,25,11,9,26,7,12,14,15,13,28,27,38,39,40,36,41,37/E:(3,4)(10,11)(12,13)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;s6;s7;d13s14;;d16;;w18;s16;s20;;s22;s22;s16;s21;s23s25s26;s24s26;s19;s27;s28;s28;s8s18;s19;s25s34;d14;s9s13;s10;s11;s12;s15;s1;s2;s3;s4;s5;s17;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-5.9646,-3.3177,0;-4.8407,-1.9763,0;-2.3796,-1.3784,0;-2.3781,-2.3784,0;-6.9554,-3.1452,0;-7.6045,-3.9132,0;-6.5627,-6.7407,0;-5.9196,-5.9685,0;-7.5533,-6.5669,0;-5.623,-4.2581,0;-7.2531,-4.8553,0;-6.2625,-5.0291,0;-7.9007,-5.621,0;-1.5114,-2.8772,0;-6.6076,-4.0905,0;-9.0234,-4.2786,0;-9.4157,-6.497,0;-1.5143,-.8772,0;-3.2434,-2.8797,0;-4.1087,-3.3809,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-4.3483,-2.0627,0;-5.0121,-1.5066,0;-2.813,-1.1291,0;-6.7845,-2.6753,0;-7.388,-2.8945,0;-7.926,-3.5302,0;-8.0365,-4.165,0;-6.7329,-7.2108,0;-6.129,-6.9895,0;-5.5972,-6.3506,0;-5.4871,-5.7177,0;-8.0455,-6.6548,0;-7.5525,-7.0669,0;-5.3003,-4.64,0;-7.0828,-5.3254,0;-1.262,-2.4438,0;-1.7608,-3.3106,0;-1.078,-3.1266,0;-6.1383,-3.918,0;-7.0769,-4.2631,0;-6.7802,-3.6212,0;-9.4069,-4.5993,0;-8.6398,-3.9578,0;-9.3441,-3.895,0;-9.666,-6.0641,0;-9.1654,-6.9298,0;-9.8485,-6.7473,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;-3.4941,-2.447,0;-2.9928,-3.3123,0;-4.3594,-2.9483,0;-3.8581,-3.8136,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates ChEBI185217_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185217_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185217_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185217_s0.sdf

Formula	C₃₅H₄₂O₆
MW	558.71
InChIKey	VLQNALFJVBGYOK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.84
logP	8.3502
PSA	111.13
MR	166.615
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.89274
PM7_Total_Energy_ev	-6637.64125
PM7_Electronic_Energy_ev	-66946.21967
PM7_Dipole_Debye	3.82667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	564.47
PM7_COSMO_Volue_cubic_ang	698.45
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	3.1755273900037393
OPENEYE_Name	6-[(~{E})-5-[(1~{R},4~{a}~{R},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-enyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(c(c3O)CC=C(C)CCC4C(=C)CCC5C4(CCCC5(C)C)C)O)O)O
Canonical_SMILES	C/C(=CCc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(C)CCCC2(C)C
InChI	1/C35H42O6/c1-20(8-15-25-21(2)9-16-28-34(3,4)17-6-18-35(25,28)5)7-14-24-26(37)19-27-29(30(24)38)31(39)32(40)33(41-27)22-10-12-23(36)13-11-22/h7,10-13,19,25,28,36-38,40H,2,6,8-9,14-18H2,1,3-5H3
InChI_3D	1S/C35H42O6/c1-20(8-15-25-21(2)9-16-28-34(3,4)17-6-18-35(25,28)5)7-14-24-26(37)19-27-29(30(24)38)31(39)32(40)33(41-27)22-10-12-23(36)13-11-22/h7,10-13,19,25,28,36-38,40H,2,6,8-9,14-18H2,1,3-5H3/b20-7+/t25-,28-,35-/m1/s1
AuxInfo	1/0/N:29,17,31,32,30,22,18,34,20,1,2,3,4,33,35,21,24,23,5,19,16,6,10,8,25,11,9,26,7,12,14,15,13,28,27,38,39,40,36,41,37/E:(3,4)(10,11)(12,13)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;s6;s7;d13s14;;d16;;w18;s16;s20;;s22;s22;s16;s21;s23s25s26;s24s26;s19;s27;s28;s28;s8s18;s19;s25s34;d14;s9s13;s10;s11;s12;s15;s1;s2;s3;s4;s5;s17;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-5.9646,-3.3177,0;-4.8407,-1.9763,0;-2.3796,-1.3784,0;-2.3781,-2.3784,0;-6.9554,-3.1452,0;-7.6045,-3.9132,0;-6.5627,-6.7407,0;-5.9196,-5.9685,0;-7.5533,-6.5669,0;-5.623,-4.2581,0;-7.2531,-4.8553,0;-6.2625,-5.0291,0;-7.9007,-5.621,0;-1.5114,-2.8772,0;-6.6076,-4.0905,0;-9.0234,-4.2786,0;-9.4157,-6.497,0;-1.5143,-.8772,0;-3.2434,-2.8797,0;-4.1087,-3.3809,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-4.3483,-2.0627,0;-5.0121,-1.5066,0;-2.813,-1.1291,0;-6.7845,-2.6753,0;-7.388,-2.8945,0;-7.926,-3.5302,0;-8.0365,-4.165,0;-6.7329,-7.2108,0;-6.129,-6.9895,0;-5.5972,-6.3506,0;-5.4871,-5.7177,0;-8.0455,-6.6548,0;-7.5525,-7.0669,0;-5.3003,-4.64,0;-7.0828,-5.3254,0;-1.262,-2.4438,0;-1.7608,-3.3106,0;-1.078,-3.1266,0;-6.1383,-3.918,0;-7.0769,-4.2631,0;-6.7802,-3.6212,0;-9.4069,-4.5993,0;-8.6398,-3.9578,0;-9.3441,-3.895,0;-9.666,-6.0641,0;-9.1654,-6.9298,0;-9.8485,-6.7473,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;-3.4941,-2.447,0;-2.9928,-3.3123,0;-4.3594,-2.9483,0;-3.8581,-3.8136,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	ChEBI185217_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185217_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185217_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185217_s0.sdf