CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34944_p7 (11374)

Formula C₁₈H₂₉N₂O₂

MW 305.44

InChIKey LLAKESJIQFAQJA-BXFCRKICNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 2.6386

PSA 87.17

MR 92.0049

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.74438

PM7_Total_Energy_ev -3560.05535

PM7_Electronic_Energy_ev -30911.46922

PM7_Dipole_Debye 21.78589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.226

PM7_LUMO_Energy_ev -4.605

PM7_COSMO_Area_square_ang 310.74

PM7_COSMO_Volue_cubic_ang 388.07

PM7_Electron_Affinity_ev 4.605

PM7_Ionization_Energy_ev 12.226

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -8.4155

PM7_Electronigativity_ev 8.4155

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 9.292827745702663

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-1-ium-10-one

SMILES C1(=O)CC2(C(CC(=[NH+]2)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(=[NH]2)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)/p+1/fC18H29N2O2/h20H,19H2/q+1

InChI_3D 1S/C18H29N2O2/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/h10-13,16,20-21H,3-9,19H2,1-2H3/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:51cCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;5.2186,3.5279,0;

Duplicates ChEBI34944_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34944_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34944_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34944_p7.sdf

Formula	C₁₈H₂₉N₂O₂
MW	305.44
InChIKey	LLAKESJIQFAQJA-BXFCRKICNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	2.6386
PSA	87.17
MR	92.0049
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.74438
PM7_Total_Energy_ev	-3560.05535
PM7_Electronic_Energy_ev	-30911.46922
PM7_Dipole_Debye	21.78589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.226
PM7_LUMO_Energy_ev	-4.605
PM7_COSMO_Area_square_ang	310.74
PM7_COSMO_Volue_cubic_ang	388.07
PM7_Electron_Affinity_ev	4.605
PM7_Ionization_Energy_ev	12.226
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-8.4155
PM7_Electronigativity_ev	8.4155
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	9.292827745702663
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-1-ium-10-one
SMILES	C1(=O)CC2(C(CC(=[NH+]2)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(=[NH]2)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)/p+1/fC18H29N2O2/h20H,19H2/q+1
InChI_3D	1S/C18H29N2O2/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/h10-13,16,20-21H,3-9,19H2,1-2H3/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:51cCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;5.2186,3.5279,0;
Duplicates	ChEBI34944_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34944_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34944_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34944_p7.sdf