CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37894 (12188)

Formula C₁₉H₂₈O

MW 272.43

InChIKey HFVMLYAGWXSTQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.7643

PSA 17.07

MR 84.197

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.99906

PM7_Total_Energy_ev -3007.75815

PM7_Electronic_Energy_ev -25706.1304

PM7_Dipole_Debye 3.43368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.665

PM7_LUMO_Energy_ev 0.865

PM7_COSMO_Area_square_ang 291.56

PM7_COSMO_Volue_cubic_ang 364.56

PM7_Electron_Affinity_ev -0.865

PM7_Ionization_Energy_ev 9.665

PM7_Energy_Gap_ev 10.53

PM7_Global_Hardness_ev 5.265

PM7_Global_Softness_ev 0.1899335232668566

PM7_Chemical_Potential_ev -4.4

PM7_Electronigativity_ev 4.4

PM7_Back_Donation_Energy_ev -1.31625

PM7_Electrophilicity_ev 1.8385565052231718

OPENEYE_Name (5~{S},8~{R},9~{S},10~{S},13~{R},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one

SMILES C1=CC2(CCC3C(C2C1)CCC4C3(CCC(=O)C4)C)C

Canonical_SMILES O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2)C)C

InChI 1/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3

InChI_3D 1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1

AuxInfo 1/0/N:18,19,1,4,8,9,5,10,2,11,7,6,13,3,14,12,15,16,17,20/rA:48cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s3;s5;;s8;;s10;s4;s6s8;s9s12;s10s14;s2s11s12;s7s13s15;s16;s17;d3;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:6.0928,2.5162,0;5.2187,3.0279,0;;6.0915,1.5061,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;-.8653,-.5013,0;6.5267,2.7646,0;5.2186,3.5279,0;6.5915,1.5055,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;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;4.4764,1.0252,0;1.3044,.2505,0;3.4764,1.5071,0;2.1669,1.76,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;

Duplicates ChEBI37894

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37894.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37894.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37894.sdf

Formula	C₁₉H₂₈O
MW	272.43
InChIKey	HFVMLYAGWXSTQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.7643
PSA	17.07
MR	84.197
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.99906
PM7_Total_Energy_ev	-3007.75815
PM7_Electronic_Energy_ev	-25706.1304
PM7_Dipole_Debye	3.43368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.665
PM7_LUMO_Energy_ev	0.865
PM7_COSMO_Area_square_ang	291.56
PM7_COSMO_Volue_cubic_ang	364.56
PM7_Electron_Affinity_ev	-0.865
PM7_Ionization_Energy_ev	9.665
PM7_Energy_Gap_ev	10.53
PM7_Global_Hardness_ev	5.265
PM7_Global_Softness_ev	0.1899335232668566
PM7_Chemical_Potential_ev	-4.4
PM7_Electronigativity_ev	4.4
PM7_Back_Donation_Energy_ev	-1.31625
PM7_Electrophilicity_ev	1.8385565052231718
OPENEYE_Name	(5~{S},8~{R},9~{S},10~{S},13~{R},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=CC2(CCC3C(C2C1)CCC4C3(CCC(=O)C4)C)C
Canonical_SMILES	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2)C)C
InChI	1/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3
InChI_3D	1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1
AuxInfo	1/0/N:18,19,1,4,8,9,5,10,2,11,7,6,13,3,14,12,15,16,17,20/rA:48cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s3;s5;;s8;;s10;s4;s6s8;s9s12;s10s14;s2s11s12;s7s13s15;s16;s17;d3;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:6.0928,2.5162,0;5.2187,3.0279,0;;6.0915,1.5061,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;-.8653,-.5013,0;6.5267,2.7646,0;5.2186,3.5279,0;6.5915,1.5055,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;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;4.4764,1.0252,0;1.3044,.2505,0;3.4764,1.5071,0;2.1669,1.76,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;
Duplicates	ChEBI37894
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37894.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37894.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37894.sdf