CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16784 (5895)

Formula C₁₈H₂₄O₃

MW 288.39

InChIKey QZZRQURPSRWTLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.1001

PSA 60.69

MR 82.1886

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.57058

PM7_Total_Energy_ev -3421.53702

PM7_Electronic_Energy_ev -27043.35326

PM7_Dipole_Debye 4.4641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 297.91

PM7_COSMO_Volue_cubic_ang 358.16

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 8.946

PM7_Global_Hardness_ev 4.473

PM7_Global_Softness_ev 0.22356360384529397

PM7_Chemical_Potential_ev -4.451

PM7_Electronigativity_ev 4.451

PM7_Back_Donation_Energy_ev -1.11825

PM7_Electrophilicity_ev 2.2145541023921305

OPENEYE_Name (6~{R},8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol

SMILES c1cc(cc2c1C3CCC4(C(C3CC2O)CCC4O)C)O

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

InChI 1/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3

InChI_3D 1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1

AuxInfo 1/0/N:18,2,1,8,9,7,10,3,11,6,4,12,15,5,14,13,16,17,19,20,21/rA:45cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s7;;s4s7;s5s11;s8;s11s12s14;s9;s10s14s16;s17;s6;s13;s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s20;s21;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;3.7278,-1.8401,0;6.3461,4.3663,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;2.6027,1.0123,0;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8646,-1.0013,0;3.5565,-2.3099,0;6.176,4.8365,0;

Duplicates ChEBI16784;ChEBI62847

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16784.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16784.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16784.sdf

Formula	C₁₈H₂₄O₃
MW	288.39
InChIKey	QZZRQURPSRWTLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.1001
PSA	60.69
MR	82.1886
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.57058
PM7_Total_Energy_ev	-3421.53702
PM7_Electronic_Energy_ev	-27043.35326
PM7_Dipole_Debye	4.4641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	297.91
PM7_COSMO_Volue_cubic_ang	358.16
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	8.946
PM7_Global_Hardness_ev	4.473
PM7_Global_Softness_ev	0.22356360384529397
PM7_Chemical_Potential_ev	-4.451
PM7_Electronigativity_ev	4.451
PM7_Back_Donation_Energy_ev	-1.11825
PM7_Electrophilicity_ev	2.2145541023921305
OPENEYE_Name	(6~{R},8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2O)CCC4O)C)O
Canonical_SMILES	Oc1ccc2c(c1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
InChI	1/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3
InChI_3D	1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1
AuxInfo	1/0/N:18,2,1,8,9,7,10,3,11,6,4,12,15,5,14,13,16,17,19,20,21/rA:45cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s7;;s4s7;s5s11;s8;s11s12s14;s9;s10s14s16;s17;s6;s13;s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s20;s21;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;3.7278,-1.8401,0;6.3461,4.3663,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;2.6027,1.0123,0;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8646,-1.0013,0;3.5565,-2.3099,0;6.176,4.8365,0;
Duplicates	ChEBI16784;ChEBI62847
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16784.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16784.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16784.sdf