CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187027_s0 (101486)

Formula C₁₉H₂₄O₃

MW 300.4

InChIKey DIPFMGANSVOZAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 49

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 2.04

logP 3.1783

PSA 57.53

MR 85.7738

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.23922

PM7_Total_Energy_ev -3544.46176

PM7_Electronic_Energy_ev -29280.48962

PM7_Dipole_Debye 2.23456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.032

PM7_LUMO_Energy_ev -0.012

PM7_COSMO_Area_square_ang 299

PM7_COSMO_Volue_cubic_ang 372.83

PM7_Electron_Affinity_ev 0.012

PM7_Ionization_Energy_ev 9.032

PM7_Energy_Gap_ev 9.02

PM7_Global_Hardness_ev 4.51

PM7_Global_Softness_ev 0.22172949002217296

PM7_Chemical_Potential_ev -4.522

PM7_Electronigativity_ev 4.522

PM7_Back_Donation_Energy_ev -1.1275

PM7_Electrophilicity_ev 2.2670159645232815

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

SMILES c1cc(cc2c1C3CCC4(C(=O)CCC4C3(C(C2)O)C)C)O

Canonical_SMILES Oc1ccc2c(c1)C[C@@H]([C@@]1([C@H]2CC[C@]2([C@@H]1CCC2=O)C)C)O

InChI 1/C19H24O3/c1-18-8-7-14-13-4-3-12(20)9-11(13)10-17(22)19(14,2)15(18)5-6-16(18)21/h3-4,9,14-15,17,20,22H,5-8,10H2,1-2H3

InChI_3D 1S/C19H24O3/c1-18-8-7-14-13-4-3-12(20)9-11(13)10-17(22)19(14,2)15(18)5-6-16(18)21/h3-4,9,14-15,17,20,22H,5-8,10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1

AuxInfo 1/0/N:18,19,2,1,10,9,11,12,3,8,5,6,4,13,14,7,15,16,17,21,20,22/rA:46cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s7;s9;;s11;s4s11;s10;s8;s7s12s14;s13s14s15;s16;s17;d7;s6;s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s21;s22;/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;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4748,.0023,0;4.349,2.5184,0;3.4759,1.0071,0;5.2163,2.0206,0;3.4769,2.0071,0;5.2185,4.0279,0;-.8653,-.5013,0;4.0711,-1.643,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;4.4764,1.0252,0;3.9673,.0885,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;-.8646,-1.0013,0;4.5634,-1.7305,0;

Duplicates ChEBI187027_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187027_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187027_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187027_s0.sdf

Formula	C₁₉H₂₄O₃
MW	300.4
InChIKey	DIPFMGANSVOZAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	49
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	2.04
logP	3.1783
PSA	57.53
MR	85.7738
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.23922
PM7_Total_Energy_ev	-3544.46176
PM7_Electronic_Energy_ev	-29280.48962
PM7_Dipole_Debye	2.23456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.032
PM7_LUMO_Energy_ev	-0.012
PM7_COSMO_Area_square_ang	299
PM7_COSMO_Volue_cubic_ang	372.83
PM7_Electron_Affinity_ev	0.012
PM7_Ionization_Energy_ev	9.032
PM7_Energy_Gap_ev	9.02
PM7_Global_Hardness_ev	4.51
PM7_Global_Softness_ev	0.22172949002217296
PM7_Chemical_Potential_ev	-4.522
PM7_Electronigativity_ev	4.522
PM7_Back_Donation_Energy_ev	-1.1275
PM7_Electrophilicity_ev	2.2670159645232815
OPENEYE_Name	(7~{S},8~{R},9~{S},13~{S},14~{R})-3,7-dihydroxy-8,13-dimethyl-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
SMILES	c1cc(cc2c1C3CCC4(C(=O)CCC4C3(C(C2)O)C)C)O
Canonical_SMILES	Oc1ccc2c(c1)C[C@@H]([C@@]1([C@H]2CC[C@]2([C@@H]1CCC2=O)C)C)O
InChI	1/C19H24O3/c1-18-8-7-14-13-4-3-12(20)9-11(13)10-17(22)19(14,2)15(18)5-6-16(18)21/h3-4,9,14-15,17,20,22H,5-8,10H2,1-2H3
InChI_3D	1S/C19H24O3/c1-18-8-7-14-13-4-3-12(20)9-11(13)10-17(22)19(14,2)15(18)5-6-16(18)21/h3-4,9,14-15,17,20,22H,5-8,10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1
AuxInfo	1/0/N:18,19,2,1,10,9,11,12,3,8,5,6,4,13,14,7,15,16,17,21,20,22/rA:46cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s7;s9;;s11;s4s11;s10;s8;s7s12s14;s13s14s15;s16;s17;d7;s6;s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s21;s22;/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;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4748,.0023,0;4.349,2.5184,0;3.4759,1.0071,0;5.2163,2.0206,0;3.4769,2.0071,0;5.2185,4.0279,0;-.8653,-.5013,0;4.0711,-1.643,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;4.4764,1.0252,0;3.9673,.0885,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;-.8646,-1.0013,0;4.5634,-1.7305,0;
Duplicates	ChEBI187027_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187027_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187027_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187027_s0.sdf