CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6645 (2968)

Formula C₂₄H₃₀O₆

MW 414.5

InChIKey MWJAXRZVJODRGN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.9231

PSA 55.38

MR 117.245

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.76376

PM7_Total_Energy_ev -5122.31918

PM7_Electronic_Energy_ev -47412.78903

PM7_Dipole_Debye 1.55724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.071

PM7_LUMO_Energy_ev -0.013

PM7_COSMO_Area_square_ang 412.7

PM7_COSMO_Volue_cubic_ang 515.92

PM7_Electron_Affinity_ev 0.013

PM7_Ionization_Energy_ev 8.071

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -4.042

PM7_Electronigativity_ev 4.042

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 2.0275209729461405

OPENEYE_Name (1~{S},2~{R})-5,7,8-trimethoxy-2,3-dimethyl-1-(2,4,5-trimethoxyphenyl)-1,2-dihydronaphthalene

SMILES c1c(c(cc(c1OC)OC)OC)C2c3c(c(cc(c3OC)OC)OC)C=C(C2C)C

Canonical_SMILES COc1cc(OC)c(cc1[C@@H]1[C@@H](C)C(=Cc2c1c(OC)c(OC)cc2OC)C)OC

InChI 1/C24H30O6/c1-13-9-15-18(26-4)12-21(29-7)24(30-8)23(15)22(14(13)2)16-10-19(27-5)20(28-6)11-17(16)25-3/h9-12,14,22H,1-8H3

InChI_3D 1S/C24H30O6/c1-13-9-15-18(26-4)12-21(29-7)24(30-8)23(15)22(14(13)2)16-10-19(27-5)20(28-6)11-17(16)25-3/h9-12,14,22H,1-8H3/t14-,22-/m0/s1

AuxInfo 1/0/N:17,18,21,20,19,23,22,24,13,1,3,2,14,16,4,5,9,8,7,11,10,15,6,12,27,26,25,29,28,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d4;s1;d2s4;d3s5;s2;s3d7;s6d10;s4;d13;s5s6;s14s15;s14;s16;;;;;;;s7s19;s8s20;s9s21;s10s22;s11s23;s12s24;s1;s2;s3;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.9718,2.0957,0;;1.6476,3.9836,0;1.7371,0,0;1.9555,2.276,0;1.7358,1.0057,0;.3228,2.8633,0;.8679,-.4978,0;2.2967,3.216,0;0,1.0057,0;.6574,3.8111,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;4.9902,-.873,0;4.4584,.8349,0;-1.3088,3.4447,0;.0014,-1.9975,0;4.664,2.7595,0;-1.732,1.0007,0;.3501,5.5157,0;1.7339,3.0135,0;-.6608,2.683,0;.8676,-1.4978,0;4.0194,3.524,0;-.8675,1.5032,0;.0117,4.5747,0;.8679,2.5135,0;.8033,1.625,0;-.4327,-.2506,0;1.8182,4.4536,0;2.6037,-.9989,0;2.922,1.8959,0;3.6445,1.4777,0;5.2403,-.44,0;4.7402,-1.306,0;5.4232,-1.123,0;4.5449,1.3273,0;4.3719,.3424,0;4.9509,.7483,0;-.9279,3.7686,0;-1.6896,3.1207,0;-1.6328,3.8255,0;-.2485,-1.5644,0;.2512,-2.4306,0;-.4317,-2.2474,0;5.0462,3.0818,0;4.2817,2.4372,0;4.9863,2.3772,0;-1.9833,1.433,0;-2.1643,.7494,0;-1.4808,.5684,0;-.1204,5.6849,0;.8206,5.3465,0;.5193,5.9862,0;1.9839,2.5805,0;1.4839,3.4465,0;2.1669,3.2635,0;

Duplicates ChEBI6645

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6645.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6645.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6645.sdf

Formula	C₂₄H₃₀O₆
MW	414.5
InChIKey	MWJAXRZVJODRGN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.9231
PSA	55.38
MR	117.245
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.76376
PM7_Total_Energy_ev	-5122.31918
PM7_Electronic_Energy_ev	-47412.78903
PM7_Dipole_Debye	1.55724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.071
PM7_LUMO_Energy_ev	-0.013
PM7_COSMO_Area_square_ang	412.7
PM7_COSMO_Volue_cubic_ang	515.92
PM7_Electron_Affinity_ev	0.013
PM7_Ionization_Energy_ev	8.071
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-4.042
PM7_Electronigativity_ev	4.042
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	2.0275209729461405
OPENEYE_Name	(1~{S},2~{R})-5,7,8-trimethoxy-2,3-dimethyl-1-(2,4,5-trimethoxyphenyl)-1,2-dihydronaphthalene
SMILES	c1c(c(cc(c1OC)OC)OC)C2c3c(c(cc(c3OC)OC)OC)C=C(C2C)C
Canonical_SMILES	COc1cc(OC)c(cc1[C@@H]1[C@@H](C)C(=Cc2c1c(OC)c(OC)cc2OC)C)OC
InChI	1/C24H30O6/c1-13-9-15-18(26-4)12-21(29-7)24(30-8)23(15)22(14(13)2)16-10-19(27-5)20(28-6)11-17(16)25-3/h9-12,14,22H,1-8H3
InChI_3D	1S/C24H30O6/c1-13-9-15-18(26-4)12-21(29-7)24(30-8)23(15)22(14(13)2)16-10-19(27-5)20(28-6)11-17(16)25-3/h9-12,14,22H,1-8H3/t14-,22-/m0/s1
AuxInfo	1/0/N:17,18,21,20,19,23,22,24,13,1,3,2,14,16,4,5,9,8,7,11,10,15,6,12,27,26,25,29,28,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d4;s1;d2s4;d3s5;s2;s3d7;s6d10;s4;d13;s5s6;s14s15;s14;s16;;;;;;;s7s19;s8s20;s9s21;s10s22;s11s23;s12s24;s1;s2;s3;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.9718,2.0957,0;;1.6476,3.9836,0;1.7371,0,0;1.9555,2.276,0;1.7358,1.0057,0;.3228,2.8633,0;.8679,-.4978,0;2.2967,3.216,0;0,1.0057,0;.6574,3.8111,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;4.9902,-.873,0;4.4584,.8349,0;-1.3088,3.4447,0;.0014,-1.9975,0;4.664,2.7595,0;-1.732,1.0007,0;.3501,5.5157,0;1.7339,3.0135,0;-.6608,2.683,0;.8676,-1.4978,0;4.0194,3.524,0;-.8675,1.5032,0;.0117,4.5747,0;.8679,2.5135,0;.8033,1.625,0;-.4327,-.2506,0;1.8182,4.4536,0;2.6037,-.9989,0;2.922,1.8959,0;3.6445,1.4777,0;5.2403,-.44,0;4.7402,-1.306,0;5.4232,-1.123,0;4.5449,1.3273,0;4.3719,.3424,0;4.9509,.7483,0;-.9279,3.7686,0;-1.6896,3.1207,0;-1.6328,3.8255,0;-.2485,-1.5644,0;.2512,-2.4306,0;-.4317,-2.2474,0;5.0462,3.0818,0;4.2817,2.4372,0;4.9863,2.3772,0;-1.9833,1.433,0;-2.1643,.7494,0;-1.4808,.5684,0;-.1204,5.6849,0;.8206,5.3465,0;.5193,5.9862,0;1.9839,2.5805,0;1.4839,3.4465,0;2.1669,3.2635,0;
Duplicates	ChEBI6645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6645.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6645.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6645.sdf