CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182659_s0 (97677)

Formula C₁₈H₂₄O₄

MW 304.39

InChIKey JKTSDLANZJEZMK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.042

PSA 66.76

MR 85.1303

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.48341

PM7_Total_Energy_ev -3716.43315

PM7_Electronic_Energy_ev -30117.77354

PM7_Dipole_Debye 5.9303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 301.39

PM7_COSMO_Volue_cubic_ang 372.62

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -4.566

PM7_Electronigativity_ev 4.566

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 2.514273516642547

OPENEYE_Name (2~{R},4~{a}~{R},10~{a}~{R})-2,6-dihydroxy-7-methoxy-1,1,4~{a}-trimethyl-3,4,10,10~{a}-tetrahydro-2~{H}-phenanthren-9-one

SMILES c1c2c(cc(c1OC)O)C3(CCC(C(C3CC2=O)(C)C)O)C

Canonical_SMILES COc1cc2C(=O)C[C@@H]3[C@@](c2cc1O)(C)CC[C@H](C3(C)C)O

InChI 1/C18H24O4/c1-17(2)15-9-12(19)10-7-14(22-4)13(20)8-11(10)18(15,3)6-5-16(17)21/h7-8,15-16,20-21H,5-6,9H2,1-4H3

InChI_3D 1S/C18H24O4/c1-17(2)15-9-12(19)10-7-14(22-4)13(20)8-11(10)18(15,3)6-5-16(17)21/h7-8,15-16,20-21H,5-6,9H2,1-4H3/t15-,16+,18-/m0/s1

AuxInfo 1/0/N:16,17,15,18,9,10,1,2,8,3,4,7,6,5,11,12,14,13,19,20,21,22/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;;s9;s8;s9;s4s10s11;s11s12;s13;s14;s14;;d7;s6;s12;s5s18;s1;s2;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;3.5288,.8513,0;5.0414,-.0275,0;3.0202,-.024,0;4.5383,.8534,0;1.2703,-.0055,0;4.3648,1.8382,0;6.1842,1.4479,0;-1.506,-.8556,0;1.5231,2.6011,0;-.0076,-1.7364,0;6.3782,-1.1569,0;-1,.007,0;.2628,1.3007,0;1.754,-1.3155,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;3.7787,.4182,0;5.4257,.2923,0;1.2756,.4945,0;1.265,-.5055,0;.7703,-.0002,0;3.8724,1.7515,0;4.8572,1.925,0;4.2781,2.3307,0;6.3541,.9777,0;6.0143,1.9182,0;6.6545,1.6178,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;.2396,-2.1711,0;6.8486,-.9875,0;

Duplicates ChEBI182659_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182659_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182659_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182659_s0.sdf

Formula	C₁₈H₂₄O₄
MW	304.39
InChIKey	JKTSDLANZJEZMK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.042
PSA	66.76
MR	85.1303
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.48341
PM7_Total_Energy_ev	-3716.43315
PM7_Electronic_Energy_ev	-30117.77354
PM7_Dipole_Debye	5.9303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	301.39
PM7_COSMO_Volue_cubic_ang	372.62
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-4.566
PM7_Electronigativity_ev	4.566
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	2.514273516642547
OPENEYE_Name	(2~{R},4~{a}~{R},10~{a}~{R})-2,6-dihydroxy-7-methoxy-1,1,4~{a}-trimethyl-3,4,10,10~{a}-tetrahydro-2~{H}-phenanthren-9-one
SMILES	c1c2c(cc(c1OC)O)C3(CCC(C(C3CC2=O)(C)C)O)C
Canonical_SMILES	COc1cc2C(=O)C[C@@H]3[C@@](c2cc1O)(C)CC[C@H](C3(C)C)O
InChI	1/C18H24O4/c1-17(2)15-9-12(19)10-7-14(22-4)13(20)8-11(10)18(15,3)6-5-16(17)21/h7-8,15-16,20-21H,5-6,9H2,1-4H3
InChI_3D	1S/C18H24O4/c1-17(2)15-9-12(19)10-7-14(22-4)13(20)8-11(10)18(15,3)6-5-16(17)21/h7-8,15-16,20-21H,5-6,9H2,1-4H3/t15-,16+,18-/m0/s1
AuxInfo	1/0/N:16,17,15,18,9,10,1,2,8,3,4,7,6,5,11,12,14,13,19,20,21,22/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;;s9;s8;s9;s4s10s11;s11s12;s13;s14;s14;;d7;s6;s12;s5s18;s1;s2;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;3.5288,.8513,0;5.0414,-.0275,0;3.0202,-.024,0;4.5383,.8534,0;1.2703,-.0055,0;4.3648,1.8382,0;6.1842,1.4479,0;-1.506,-.8556,0;1.5231,2.6011,0;-.0076,-1.7364,0;6.3782,-1.1569,0;-1,.007,0;.2628,1.3007,0;1.754,-1.3155,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;3.7787,.4182,0;5.4257,.2923,0;1.2756,.4945,0;1.265,-.5055,0;.7703,-.0002,0;3.8724,1.7515,0;4.8572,1.925,0;4.2781,2.3307,0;6.3541,.9777,0;6.0143,1.9182,0;6.6545,1.6178,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;.2396,-2.1711,0;6.8486,-.9875,0;
Duplicates	ChEBI182659_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182659_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182659_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182659_s0.sdf