CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186260_s0 (100804)

Formula C₂₂H₂₆O₅

MW 370.44

InChIKey VNLILVLACYXYJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.2973

PSA 68.15

MR 105.713

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.24269

PM7_Total_Energy_ev -4528.27201

PM7_Electronic_Energy_ev -37752.54791

PM7_Dipole_Debye 4.38955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 384.3

PM7_COSMO_Volue_cubic_ang 455.48

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 2.3612750175767516

OPENEYE_Name (3~{R})-3-[5-(1,1-dimethylallyl)-3-hydroxy-2,4-dimethoxy-phenyl]chroman-7-ol

SMILES c1cc(cc2c1CC(CO2)c3cc(c(c(c3OC)O)OC)C(C=C)(C)C)O

Canonical_SMILES C=CC(c1cc([C@@H]2COc3c(C2)ccc(c3)O)c(c(c1OC)O)OC)(C)C

InChI 1/C22H26O5/c1-6-22(2,3)17-11-16(20(25-4)19(24)21(17)26-5)14-9-13-7-8-15(23)10-18(13)27-12-14/h6-8,10-11,14,23-24H,1,9,12H2,2-5H3

InChI_3D 1S/C22H26O5/c1-6-22(2,3)17-11-16(20(25-4)19(24)21(17)26-5)14-9-13-7-8-15(23)10-18(13)27-12-14/h6-8,10-11,14,23-24H,1,9,12H2,2-5H3/t14-/m0/s1

AuxInfo 1/0/N:13,18,19,20,21,14,1,2,15,4,3,16,5,17,9,6,7,8,12,10,11,22,24,25,26,27,23/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;s4d5;s2d4;s6;d7;d10s11;;d13;s5;;s6s15s16;;;;;s7s14s18s19;s8s16;s9;s12;s10s20;s11s21;s1;s2;s3;s4;s13;s13;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;/rC:.868,-.4978,0;;4.8068,1.1063,0;.868,1.5138,0;1.736,-.0012,0;4.4613,.1679,0;5.7912,1.2821,0;1.7374,1.0057,0;0,1.0057,0;5.1068,-.6027,0;6.4368,.5116,0;6.0978,-.4347,0;7.4587,3.3363,0;6.474,3.1619,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.1927,2.5634,0;7.0725,1.8806,0;3.7759,-1.7111,0;8.804,.0546,0;6.1326,2.222,0;2.6052,1.5109,0;-.8675,1.5031,0;6.7401,-1.2012,0;4.7613,-1.5411,0;8.1595,.8192,0;.8677,-.9978,0;-.4327,-.2506,0;4.4857,1.4896,0;.8678,2.0138,0;7.6293,3.8062,0;7.7803,2.9535,0;6.1523,3.5447,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;5.022,2.0934,0;5.3634,3.0334,0;4.7227,2.7341,0;7.2432,2.3506,0;6.9018,1.4107,0;7.5425,1.71,0;3.6909,-1.2183,0;3.8609,-2.2038,0;3.2832,-1.7961,0;8.4217,-.2676,0;9.1262,-.3277,0;9.1863,.3768,0;-1.2998,1.2518,0;6.5687,-1.671,0;

Duplicates ChEBI186260_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186260_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186260_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186260_s0.sdf

Formula	C₂₂H₂₆O₅
MW	370.44
InChIKey	VNLILVLACYXYJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.2973
PSA	68.15
MR	105.713
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.24269
PM7_Total_Energy_ev	-4528.27201
PM7_Electronic_Energy_ev	-37752.54791
PM7_Dipole_Debye	4.38955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	384.3
PM7_COSMO_Volue_cubic_ang	455.48
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	2.3612750175767516
OPENEYE_Name	(3~{R})-3-[5-(1,1-dimethylallyl)-3-hydroxy-2,4-dimethoxy-phenyl]chroman-7-ol
SMILES	c1cc(cc2c1CC(CO2)c3cc(c(c(c3OC)O)OC)C(C=C)(C)C)O
Canonical_SMILES	C=CC(c1cc([C@@H]2COc3c(C2)ccc(c3)O)c(c(c1OC)O)OC)(C)C
InChI	1/C22H26O5/c1-6-22(2,3)17-11-16(20(25-4)19(24)21(17)26-5)14-9-13-7-8-15(23)10-18(13)27-12-14/h6-8,10-11,14,23-24H,1,9,12H2,2-5H3
InChI_3D	1S/C22H26O5/c1-6-22(2,3)17-11-16(20(25-4)19(24)21(17)26-5)14-9-13-7-8-15(23)10-18(13)27-12-14/h6-8,10-11,14,23-24H,1,9,12H2,2-5H3/t14-/m0/s1
AuxInfo	1/0/N:13,18,19,20,21,14,1,2,15,4,3,16,5,17,9,6,7,8,12,10,11,22,24,25,26,27,23/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;s4d5;s2d4;s6;d7;d10s11;;d13;s5;;s6s15s16;;;;;s7s14s18s19;s8s16;s9;s12;s10s20;s11s21;s1;s2;s3;s4;s13;s13;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;/rC:.868,-.4978,0;;4.8068,1.1063,0;.868,1.5138,0;1.736,-.0012,0;4.4613,.1679,0;5.7912,1.2821,0;1.7374,1.0057,0;0,1.0057,0;5.1068,-.6027,0;6.4368,.5116,0;6.0978,-.4347,0;7.4587,3.3363,0;6.474,3.1619,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.1927,2.5634,0;7.0725,1.8806,0;3.7759,-1.7111,0;8.804,.0546,0;6.1326,2.222,0;2.6052,1.5109,0;-.8675,1.5031,0;6.7401,-1.2012,0;4.7613,-1.5411,0;8.1595,.8192,0;.8677,-.9978,0;-.4327,-.2506,0;4.4857,1.4896,0;.8678,2.0138,0;7.6293,3.8062,0;7.7803,2.9535,0;6.1523,3.5447,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;5.022,2.0934,0;5.3634,3.0334,0;4.7227,2.7341,0;7.2432,2.3506,0;6.9018,1.4107,0;7.5425,1.71,0;3.6909,-1.2183,0;3.8609,-2.2038,0;3.2832,-1.7961,0;8.4217,-.2676,0;9.1262,-.3277,0;9.1863,.3768,0;-1.2998,1.2518,0;6.5687,-1.671,0;
Duplicates	ChEBI186260_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186260_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186260_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186260_s0.sdf