CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182793 (97760)

Formula C₁₈H₂₂O₄

MW 302.37

InChIKey LNZWVKJKDRIYFE-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.2996

PSA 74.6

MR 84.2143

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.6559

PM7_Total_Energy_ev -3690.14654

PM7_Electronic_Energy_ev -28422.23593

PM7_Dipole_Debye 3.42764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.341

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 303.61

PM7_COSMO_Volue_cubic_ang 364.89

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 9.341

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -5.004

PM7_Electronigativity_ev 5.004

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 2.88678994696795

OPENEYE_Name (4~{b}~{R},8~{a}~{S})-3-hydroxy-4~{b},8,8-trimethyl-7-oxo-6,8~{a},9,10-tetrahydro-5~{H}-phenanthrene-2-carboxylic acid

SMILES c1c(c(cc2c1CCC3C2(CCC(=O)C3(C)C)C)O)C(=O)O

Canonical_SMILES O=C1CC[C@@]2([C@@H](C1(C)C)CCc1c2cc(O)c(c1)C(=O)O)C

InChI 1/C18H22O4/c1-17(2)14-5-4-10-8-11(16(21)22)13(19)9-12(10)18(14,3)7-6-15(17)20/h8-9,14,19H,4-7H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H22O4/c1-17(2)14-5-4-10-8-11(16(21)22)13(19)9-12(10)18(14,3)7-6-15(17)20/h8-9,14,19H,4-7H2,1-3H3,(H,21,22)/t14-,18+/m1/s1

AuxInfo 1/1/N:17,18,16,9,11,10,12,1,2,4,3,5,6,13,7,8,15,14,21,19,20,22/E:(1,2)(21,22)/F:17,18,16,9,11,10,12,1,2,4,3,5,6,13,7,8,15,14,21,19,22,20/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;s3;s4;s7;s9;s10;s11;s5s12s13;s7s13;s14;s15;s15;d7;d8;s6;s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:.5098,.866,0;1.5058,-.8814,0;;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;5.0414,-.0275,0;-1,.007,0;2.0203,1.7335,0;4.5328,-.9029,0;3.0288,1.7326,0;3.5212,-.8973,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;6.1842,1.4479,0;6.0414,-.0312,0;-1.4939,.8764,0;-.0076,-1.7364,0;-1.506,-.8556,0;.2628,1.3007,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;5.002,-1.0756,0;4.4437,-1.3949,0;2.9435,2.2253,0;3.4996,1.9011,0;3.6058,-1.3901,0;3.0507,-1.0666,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;.2396,-2.1711,0;-2.006,-.8521,0;

Duplicates ChEBI182793

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182793.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182793.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182793.sdf

Formula	C₁₈H₂₂O₄
MW	302.37
InChIKey	LNZWVKJKDRIYFE-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.2996
PSA	74.6
MR	84.2143
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.6559
PM7_Total_Energy_ev	-3690.14654
PM7_Electronic_Energy_ev	-28422.23593
PM7_Dipole_Debye	3.42764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.341
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	303.61
PM7_COSMO_Volue_cubic_ang	364.89
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	9.341
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-5.004
PM7_Electronigativity_ev	5.004
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	2.88678994696795
OPENEYE_Name	(4~{b}~{R},8~{a}~{S})-3-hydroxy-4~{b},8,8-trimethyl-7-oxo-6,8~{a},9,10-tetrahydro-5~{H}-phenanthrene-2-carboxylic acid
SMILES	c1c(c(cc2c1CCC3C2(CCC(=O)C3(C)C)C)O)C(=O)O
Canonical_SMILES	O=C1CC[C@@]2([C@@H](C1(C)C)CCc1c2cc(O)c(c1)C(=O)O)C
InChI	1/C18H22O4/c1-17(2)14-5-4-10-8-11(16(21)22)13(19)9-12(10)18(14,3)7-6-15(17)20/h8-9,14,19H,4-7H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H22O4/c1-17(2)14-5-4-10-8-11(16(21)22)13(19)9-12(10)18(14,3)7-6-15(17)20/h8-9,14,19H,4-7H2,1-3H3,(H,21,22)/t14-,18+/m1/s1
AuxInfo	1/1/N:17,18,16,9,11,10,12,1,2,4,3,5,6,13,7,8,15,14,21,19,20,22/E:(1,2)(21,22)/F:17,18,16,9,11,10,12,1,2,4,3,5,6,13,7,8,15,14,21,19,22,20/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;s3;s4;s7;s9;s10;s11;s5s12s13;s7s13;s14;s15;s15;d7;d8;s6;s8;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:.5098,.866,0;1.5058,-.8814,0;;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;5.0414,-.0275,0;-1,.007,0;2.0203,1.7335,0;4.5328,-.9029,0;3.0288,1.7326,0;3.5212,-.8973,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;6.1842,1.4479,0;6.0414,-.0312,0;-1.4939,.8764,0;-.0076,-1.7364,0;-1.506,-.8556,0;.2628,1.3007,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;5.002,-1.0756,0;4.4437,-1.3949,0;2.9435,2.2253,0;3.4996,1.9011,0;3.6058,-1.3901,0;3.0507,-1.0666,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;.2396,-2.1711,0;-2.006,-.8521,0;
Duplicates	ChEBI182793
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182793.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182793.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182793.sdf