CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182923_s0 (97835)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey GPFVBJYXFRIOFB-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.3958

PSA 57.53

MR 92.5456

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.79075

PM7_Total_Energy_ev -3721.95726

PM7_Electronic_Energy_ev -31555.24224

PM7_Dipole_Debye 1.60684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev 0.33

PM7_COSMO_Area_square_ang 331.6

PM7_COSMO_Volue_cubic_ang 405.65

PM7_Electron_Affinity_ev -0.33

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 9.46

PM7_Global_Hardness_ev 4.73

PM7_Global_Softness_ev 0.21141649048625794

PM7_Chemical_Potential_ev -4.4

PM7_Electronigativity_ev 4.4

PM7_Back_Donation_Energy_ev -1.1825

PM7_Electrophilicity_ev 2.046511627906977

OPENEYE_Name (1~{R},4~{a}~{R},9~{S},10~{a}~{R})-9-hydroxy-7-isopropyl-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylic acid

SMILES c1cc(cc2c1C3(CCCC(C3CC2O)(C(=O)O)C)C)C(C)C

Canonical_SMILES OC(=O)[C@]1(C)CCC[C@@]2([C@H]1C[C@H](O)c1c2ccc(c1)C(C)C)C

InChI 1/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,16-17,21H,5,8-9,11H2,1-4H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,16-17,21H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,17+,19-,20+/m0/s1

AuxInfo 1/1/N:18,19,16,17,8,2,1,9,10,3,11,20,6,5,4,12,13,7,14,15,23,21,22/E:(1,2)(22,23)/F:18,19,16,17,8,2,1,9,10,3,11,20,6,5,4,12,13,7,14,15,23,22,21/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s8;;s5s11;s11;s4s9s13;s7s10s13;s14;s15;;;s6s18s19;d7;s7;s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;s23;/rC:1.5058,-.8814,0;.4981,-.8737,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;;6.1842,1.4479,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.0288,1.7326,0;2.0203,1.7335,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;-.993,1.0069,0;-2,.0139,0;-1,.007,0;6.3603,2.4323,0;6.9487,.8033,0;1.082,2.0793,0;1.754,-1.3155,0;.2453,-1.3051,0;.2628,1.3007,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;2.9435,2.2253,0;3.4995,1.9011,0;2.1083,2.2257,0;3.7786,.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;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.4999,.0174,0;-1.0035,-.493,0;7.419,.9732,0;.9971,2.572,0;

Duplicates ChEBI182923_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182923_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182923_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182923_s0.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	GPFVBJYXFRIOFB-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.3958
PSA	57.53
MR	92.5456
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.79075
PM7_Total_Energy_ev	-3721.95726
PM7_Electronic_Energy_ev	-31555.24224
PM7_Dipole_Debye	1.60684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	0.33
PM7_COSMO_Area_square_ang	331.6
PM7_COSMO_Volue_cubic_ang	405.65
PM7_Electron_Affinity_ev	-0.33
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	9.46
PM7_Global_Hardness_ev	4.73
PM7_Global_Softness_ev	0.21141649048625794
PM7_Chemical_Potential_ev	-4.4
PM7_Electronigativity_ev	4.4
PM7_Back_Donation_Energy_ev	-1.1825
PM7_Electrophilicity_ev	2.046511627906977
OPENEYE_Name	(1~{R},4~{a}~{R},9~{S},10~{a}~{R})-9-hydroxy-7-isopropyl-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylic acid
SMILES	c1cc(cc2c1C3(CCCC(C3CC2O)(C(=O)O)C)C)C(C)C
Canonical_SMILES	OC(=O)[C@]1(C)CCC[C@@]2([C@H]1C[C@H](O)c1c2ccc(c1)C(C)C)C
InChI	1/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,16-17,21H,5,8-9,11H2,1-4H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,16-17,21H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,17+,19-,20+/m0/s1
AuxInfo	1/1/N:18,19,16,17,8,2,1,9,10,3,11,20,6,5,4,12,13,7,14,15,23,21,22/E:(1,2)(22,23)/F:18,19,16,17,8,2,1,9,10,3,11,20,6,5,4,12,13,7,14,15,23,22,21/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s8;;s5s11;s11;s4s9s13;s7s10s13;s14;s15;;;s6s18s19;d7;s7;s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;s23;/rC:1.5058,-.8814,0;.4981,-.8737,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;;6.1842,1.4479,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.0288,1.7326,0;2.0203,1.7335,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;-.993,1.0069,0;-2,.0139,0;-1,.007,0;6.3603,2.4323,0;6.9487,.8033,0;1.082,2.0793,0;1.754,-1.3155,0;.2453,-1.3051,0;.2628,1.3007,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;2.9435,2.2253,0;3.4995,1.9011,0;2.1083,2.2257,0;3.7786,.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;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.4999,.0174,0;-1.0035,-.493,0;7.419,.9732,0;.9971,2.572,0;
Duplicates	ChEBI182923_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182923_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182923_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182923_s0.sdf