CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI776 (193)

Formula C₁₈H₂₂O₃

MW 286.37

InChIKey WPOCIZJTELRQMF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

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 1.89

logP 2.7882

PSA 57.53

MR 81.2268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.23937

PM7_Total_Energy_ev -3394.45543

PM7_Electronic_Energy_ev -26108.44679

PM7_Dipole_Debye 2.99356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev 0.037

PM7_COSMO_Area_square_ang 295.06

PM7_COSMO_Volue_cubic_ang 350.86

PM7_Electron_Affinity_ev -0.037

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 9.007

PM7_Global_Hardness_ev 4.5035

PM7_Global_Softness_ev 0.22204951704230044

PM7_Chemical_Potential_ev -4.4665

PM7_Electronigativity_ev 4.4665

PM7_Back_Donation_Energy_ev -1.125875

PM7_Electrophilicity_ev 2.2149019928944154

OPENEYE_Name (8~{R},9~{S},13~{S},14~{S},16~{R})-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-one

SMILES c1cc(cc2c1C3CCC4(C(=O)C(CC4C3CC2)O)C)O

Canonical_SMILES Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=O)O)C

InChI 1/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3

InChI_3D 1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1

AuxInfo 1/0/N:18,8,2,9,1,10,11,3,12,5,6,4,13,15,16,14,7,17,20,21,19/rA:43cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;s10;;s4s10;s7s12;s9s13;s12s15;s7s11s16;s17;d7;s6;s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s20;s21;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;5.2187,3.0279,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;2.6012,1.5123,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;5.2185,4.0279,0;-.8653,-.5013,0;6.439,3.4544,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;-.8646,-1.0013,0;6.9318,3.539,0;

Duplicates ChEBI776;ChEBI87628

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI776.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI776.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI776.sdf

Formula	C₁₈H₂₂O₃
MW	286.37
InChIKey	WPOCIZJTELRQMF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
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	1.89
logP	2.7882
PSA	57.53
MR	81.2268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.23937
PM7_Total_Energy_ev	-3394.45543
PM7_Electronic_Energy_ev	-26108.44679
PM7_Dipole_Debye	2.99356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	0.037
PM7_COSMO_Area_square_ang	295.06
PM7_COSMO_Volue_cubic_ang	350.86
PM7_Electron_Affinity_ev	-0.037
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	9.007
PM7_Global_Hardness_ev	4.5035
PM7_Global_Softness_ev	0.22204951704230044
PM7_Chemical_Potential_ev	-4.4665
PM7_Electronigativity_ev	4.4665
PM7_Back_Donation_Energy_ev	-1.125875
PM7_Electrophilicity_ev	2.2149019928944154
OPENEYE_Name	(8~{R},9~{S},13~{S},14~{S},16~{R})-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-one
SMILES	c1cc(cc2c1C3CCC4(C(=O)C(CC4C3CC2)O)C)O
Canonical_SMILES	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=O)O)C
InChI	1/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3
InChI_3D	1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1
AuxInfo	1/0/N:18,8,2,9,1,10,11,3,12,5,6,4,13,15,16,14,7,17,20,21,19/rA:43cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;s10;;s4s10;s7s12;s9s13;s12s15;s7s11s16;s17;d7;s6;s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s20;s21;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;5.2187,3.0279,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;2.6012,1.5123,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;5.2185,4.0279,0;-.8653,-.5013,0;6.439,3.4544,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;-.8646,-1.0013,0;6.9318,3.539,0;
Duplicates	ChEBI776;ChEBI87628
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI776.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI776.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI776.sdf