CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4901_s0_p0 (2039)

Formula C₁₉H₂₅NO₂

MW 299.41

InChIKey SEJUQQOPVAUETF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.2946

PSA 40.54

MR 92.0475

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.07337

PM7_Total_Energy_ev -3447.36928

PM7_Electronic_Energy_ev -28761.48948

PM7_Dipole_Debye 4.1438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 314.11

PM7_COSMO_Volue_cubic_ang 384.1

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 8.193

PM7_Global_Hardness_ev 4.0965

PM7_Global_Softness_ev 0.24411082631514708

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -1.024125

PM7_Electrophilicity_ev 2.5063459355547417

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

SMILES c1cc(cc2c1C(=O)C3C(C2(CCN3CC4CC4)CC)C)O

Canonical_SMILES CC[C@@]12CCN([C@@H]([C@H]1C)C(=O)c1c2cc(O)cc1)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

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/t12-,17+,19-/m1/s1

AuxInfo 1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;2.0411,1.7728,0;6.7739,4.4424,0;6.6042,5.4279,0;4.0723,-.0006,0;4.5856,.8785,0;3.0619,1.7728,0;5.8334,4.7878,0;3.5672,.8861,0;3.0724,.0093,0;4.9083,2.0103,0;3.0684,-2.7407,0;4.9529,3.2755,0;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;7.2739,4.4405,0;6.6854,3.9503,0;6.3563,5.8621,0;7.0748,5.5968,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.0643,2.2728,0;5.4518,5.1109,0;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;5.385,3.0239,0;4.5208,3.5271,0;3.5698,-1.7414,0;2.5698,-1.74,0;.2672,-2.1883,0;

Duplicates ChEBI4901_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4901_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4901_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4901_s0_p0.sdf

Formula	C₁₉H₂₅NO₂
MW	299.41
InChIKey	SEJUQQOPVAUETF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.2946
PSA	40.54
MR	92.0475
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.07337
PM7_Total_Energy_ev	-3447.36928
PM7_Electronic_Energy_ev	-28761.48948
PM7_Dipole_Debye	4.1438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	314.11
PM7_COSMO_Volue_cubic_ang	384.1
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	8.193
PM7_Global_Hardness_ev	4.0965
PM7_Global_Softness_ev	0.24411082631514708
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-1.024125
PM7_Electrophilicity_ev	2.5063459355547417
OPENEYE_Name	(1~{R},9~{S},10~{R},13~{S})-10-(cyclopropylmethyl)-1-ethyl-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-8-one
SMILES	c1cc(cc2c1C(=O)C3C(C2(CCN3CC4CC4)CC)C)O
Canonical_SMILES	CC[C@@]12CCN([C@@H]([C@H]1C)C(=O)c1c2cc(O)cc1)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
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/t12-,17+,19-/m1/s1
AuxInfo	1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;2.0411,1.7728,0;6.7739,4.4424,0;6.6042,5.4279,0;4.0723,-.0006,0;4.5856,.8785,0;3.0619,1.7728,0;5.8334,4.7878,0;3.5672,.8861,0;3.0724,.0093,0;4.9083,2.0103,0;3.0684,-2.7407,0;4.9529,3.2755,0;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;7.2739,4.4405,0;6.6854,3.9503,0;6.3563,5.8621,0;7.0748,5.5968,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.0643,2.2728,0;5.4518,5.1109,0;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;5.385,3.0239,0;4.5208,3.5271,0;3.5698,-1.7414,0;2.5698,-1.74,0;.2672,-2.1883,0;
Duplicates	ChEBI4901_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4901_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4901_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4901_s0_p0.sdf