CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34944_p0 (11373)

Formula C₁₈H₂₈N₂O₂

MW 304.43

InChIKey LLAKESJIQFAQJA-SDRQFZCRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 2.4244

PSA 75.68

MR 91.0422

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.32128

PM7_Total_Energy_ev -3552.54895

PM7_Electronic_Energy_ev -30511.42361

PM7_Dipole_Debye 7.53595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev 0.881

PM7_COSMO_Area_square_ang 308.72

PM7_COSMO_Volue_cubic_ang 384.97

PM7_Electron_Affinity_ev -0.881

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 10.093

PM7_Global_Hardness_ev 5.0465

PM7_Global_Softness_ev 0.19815713861091847

PM7_Chemical_Potential_ev -4.1655

PM7_Electronigativity_ev 4.1655

PM7_Back_Donation_Energy_ev -1.261625

PM7_Electrophilicity_ev 1.7191509214306946

OPENEYE_Name (3~{a}~{S},3~{b}~{S},5~{a}~{R},7~{S},9~{a}~{S},9~{b}~{S},11~{a}~{S})-2-amino-7-hydroxy-9~{a},11~{a}-dimethyl-3,3~{a},3~{b},4,5,5~{a},6,7,8,9,9~{b},11-dodecahydronaphtho[2,1-e]indol-10-one

SMILES C1(=O)CC2(C(CC(=N2)N)C3C1C4(CCC(CC4CC3)O)C)C

Canonical_SMILES O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC(=N2)N)C)C

InChI 1/C18H28N2O2/c1-17-6-5-11(21)7-10(17)3-4-12-13-8-15(19)20-18(13,2)9-14(22)16(12)17/h10-13,16,21H,3-9H2,1-2H3,(H2,19,20)/f/h19H2

InChI_3D 1S/C18H28N2O2/c1-17-6-5-11(21)7-10(17)3-4-12-13-8-15(19)20-18(13,2)9-14(22)16(12)17/h10-13,16,21H,3-9H2,1-2H3,(H2,19,20)/t10-,11+,12+,13+,16-,17+,18+/m1/s1

AuxInfo 1/1/N:17,18,5,6,7,8,9,4,3,12,14,13,11,1,2,10,15,16,20,19,22,21/F:m/rA:50cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s7;;s1;s4;s5s9;s6s10s11;s7s9;s8s10s12;s3s11;s15;s16;d2s16;s2;d1;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s20;s20;s22;/rC:2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;5.2187,3.0279,0;6.9606,3.013,0;1.7301,3.0186,0;-.5953,-1.6456,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;4.4764,1.0252,0;1.3044,.2505,0;3.4764,1.5071,0;-.4925,.0863,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.9625,3.513,0;7.3927,2.7615,0;-1.0876,-1.7334,0;

Duplicates ChEBI34944_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34944_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34944_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34944_p0.sdf

Formula	C₁₈H₂₈N₂O₂
MW	304.43
InChIKey	LLAKESJIQFAQJA-SDRQFZCRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	2.4244
PSA	75.68
MR	91.0422
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.32128
PM7_Total_Energy_ev	-3552.54895
PM7_Electronic_Energy_ev	-30511.42361
PM7_Dipole_Debye	7.53595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	0.881
PM7_COSMO_Area_square_ang	308.72
PM7_COSMO_Volue_cubic_ang	384.97
PM7_Electron_Affinity_ev	-0.881
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	10.093
PM7_Global_Hardness_ev	5.0465
PM7_Global_Softness_ev	0.19815713861091847
PM7_Chemical_Potential_ev	-4.1655
PM7_Electronigativity_ev	4.1655
PM7_Back_Donation_Energy_ev	-1.261625
PM7_Electrophilicity_ev	1.7191509214306946
OPENEYE_Name	(3~{a}~{S},3~{b}~{S},5~{a}~{R},7~{S},9~{a}~{S},9~{b}~{S},11~{a}~{S})-2-amino-7-hydroxy-9~{a},11~{a}-dimethyl-3,3~{a},3~{b},4,5,5~{a},6,7,8,9,9~{b},11-dodecahydronaphtho[2,1-e]indol-10-one
SMILES	C1(=O)CC2(C(CC(=N2)N)C3C1C4(CCC(CC4CC3)O)C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC(=N2)N)C)C
InChI	1/C18H28N2O2/c1-17-6-5-11(21)7-10(17)3-4-12-13-8-15(19)20-18(13,2)9-14(22)16(12)17/h10-13,16,21H,3-9H2,1-2H3,(H2,19,20)/f/h19H2
InChI_3D	1S/C18H28N2O2/c1-17-6-5-11(21)7-10(17)3-4-12-13-8-15(19)20-18(13,2)9-14(22)16(12)17/h10-13,16,21H,3-9H2,1-2H3,(H2,19,20)/t10-,11+,12+,13+,16-,17+,18+/m1/s1
AuxInfo	1/1/N:17,18,5,6,7,8,9,4,3,12,14,13,11,1,2,10,15,16,20,19,22,21/F:m/rA:50cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s7;;s1;s4;s5s9;s6s10s11;s7s9;s8s10s12;s3s11;s15;s16;d2s16;s2;d1;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s20;s20;s22;/rC:2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;5.2187,3.0279,0;6.9606,3.013,0;1.7301,3.0186,0;-.5953,-1.6456,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;4.4764,1.0252,0;1.3044,.2505,0;3.4764,1.5071,0;-.4925,.0863,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.9625,3.513,0;7.3927,2.7615,0;-1.0876,-1.7334,0;
Duplicates	ChEBI34944_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34944_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34944_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34944_p0.sdf