CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4901_s0_p7 (2040)

Formula C₁₉H₂₆NO₂

MW 300.42

InChIKey SEJUQQOPVAUETF-YUYFKFMWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.5088

PSA 41.74

MR 93.0102

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.97069

PM7_Total_Energy_ev -3454.74479

PM7_Electronic_Energy_ev -29174.08425

PM7_Dipole_Debye 7.74015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.398

PM7_LUMO_Energy_ev -4.074

PM7_COSMO_Area_square_ang 316.53

PM7_COSMO_Volue_cubic_ang 386.33

PM7_Electron_Affinity_ev 4.074

PM7_Ionization_Energy_ev 12.398

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -8.236

PM7_Electronigativity_ev 8.236

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 8.148930321960595

OPENEYE_Name (1~{R},9~{S},10~{R},13~{S})-10-(cyclopropylmethyl)-1-ethyl-4-hydroxy-13-methyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-8-one

SMILES c1cc(cc2c1C(=O)C3C(C2(CC[NH+]3CC4CC4)CC)C)O

Canonical_SMILES CC[C@]12CC[N@@H+]([C@@H]([C@H]2C)C(=O)c2c1cc(O)cc2)CC1CC1

InChI 1/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/p+1/fC19H26NO2/h20H/q+1

InChI_3D 1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/p+1/t12-,17+,19-/m1/s1

AuxInfo 1/1/N:17,16,19,8,9,2,1,10,11,3,18,14,13,6,4,5,12,7,15,20,22,21/E:(4,5)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;;s10;s7;s8s9;s12;s5s10s14;s14;;s13;s15s17;s11s12s18;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s20;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;2.0411,1.7728,0;4.427,5.5514,0;3.6648,6.1988,0;4.0723,-.0006,0;4.5856,.8785,0;3.0619,1.7728,0;3.4839,5.2134,0;3.5672,.8861,0;3.0724,.0093,0;4.9083,2.0103,0;3.0684,-2.7407,0;3.7781,3.4883,0;3.0698,-1.7407,0;4.0723,1.7632,0;1.5396,2.638,0;.0167,-1.7556,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;4.8119,5.8707,0;4.6748,5.1171,0;3.1962,6.373,0;3.9176,6.6302,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.0643,2.2728,0;2.9839,5.2166,0;3.9517,.5665,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5684,-2.7414,0;3.0676,-3.2407,0;2.5684,-2.74,0;4.271,3.5724,0;3.2852,3.4042,0;3.5698,-1.7414,0;2.5698,-1.74,0;.2672,-2.1883,0;4.5424,1.9334,0;

Duplicates ChEBI4901_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4901_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4901_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4901_s0_p7.sdf

Formula	C₁₉H₂₆NO₂
MW	300.42
InChIKey	SEJUQQOPVAUETF-YUYFKFMWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.5088
PSA	41.74
MR	93.0102
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.97069
PM7_Total_Energy_ev	-3454.74479
PM7_Electronic_Energy_ev	-29174.08425
PM7_Dipole_Debye	7.74015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.398
PM7_LUMO_Energy_ev	-4.074
PM7_COSMO_Area_square_ang	316.53
PM7_COSMO_Volue_cubic_ang	386.33
PM7_Electron_Affinity_ev	4.074
PM7_Ionization_Energy_ev	12.398
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-8.236
PM7_Electronigativity_ev	8.236
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	8.148930321960595
OPENEYE_Name	(1~{R},9~{S},10~{R},13~{S})-10-(cyclopropylmethyl)-1-ethyl-4-hydroxy-13-methyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-8-one
SMILES	c1cc(cc2c1C(=O)C3C(C2(CC[NH+]3CC4CC4)CC)C)O
Canonical_SMILES	CC[C@]12CC[N@@H+]([C@@H]([C@H]2C)C(=O)c2c1cc(O)cc2)CC1CC1
InChI	1/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/p+1/fC19H26NO2/h20H/q+1
InChI_3D	1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/p+1/t12-,17+,19-/m1/s1
AuxInfo	1/1/N:17,16,19,8,9,2,1,10,11,3,18,14,13,6,4,5,12,7,15,20,22,21/E:(4,5)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;;s10;s7;s8s9;s12;s5s10s14;s14;;s13;s15s17;s11s12s18;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s20;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;2.0411,1.7728,0;4.427,5.5514,0;3.6648,6.1988,0;4.0723,-.0006,0;4.5856,.8785,0;3.0619,1.7728,0;3.4839,5.2134,0;3.5672,.8861,0;3.0724,.0093,0;4.9083,2.0103,0;3.0684,-2.7407,0;3.7781,3.4883,0;3.0698,-1.7407,0;4.0723,1.7632,0;1.5396,2.638,0;.0167,-1.7556,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;4.8119,5.8707,0;4.6748,5.1171,0;3.1962,6.373,0;3.9176,6.6302,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.0643,2.2728,0;2.9839,5.2166,0;3.9517,.5665,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5684,-2.7414,0;3.0676,-3.2407,0;2.5684,-2.74,0;4.271,3.5724,0;3.2852,3.4042,0;3.5698,-1.7414,0;2.5698,-1.74,0;.2672,-2.1883,0;4.5424,1.9334,0;
Duplicates	ChEBI4901_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4901_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4901_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4901_s0_p7.sdf