CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8837_p7 (3959)

Formula C₁₅H₂₁N₂O

MW 245.34

InChIKey ZVTFRRVBMAUIQW-NYLADRBBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 1.9956

PSA 26.44

MR 78.4577

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.83661

PM7_Total_Energy_ev -2783.43058

PM7_Electronic_Energy_ev -20324.88949

PM7_Dipole_Debye 11.54065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.85

PM7_LUMO_Energy_ev -4.368

PM7_COSMO_Area_square_ang 285.87

PM7_COSMO_Volue_cubic_ang 319.78

PM7_Electron_Affinity_ev 4.368

PM7_Ionization_Energy_ev 11.85

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -8.109

PM7_Electronigativity_ev 8.109

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 8.78854330392943

OPENEYE_Name (9~{R},11~{S})-11-but-3-enyl-7-aza-11-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one

SMILES c1cc(=O)n2c(c1)C3CC(C2)C[NH+](C3)CCC=C

Canonical_SMILES C=CCC[N@H+]1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1

InChI 1/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/p+1/fC15H21N2O/h16H/q+1

InChI_3D 1S/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/p+1/t12-,13-/m0/s1

AuxInfo 1/1/N:6,7,14,1,3,2,15,8,11,10,9,13,12,4,5,17,16,18/F:m/rA:39cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;d6;;;;;s4s8s9;s8s10s11;s7;s14;s4s5s10;s9s11s15;d5;s1;s2;s3;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s17;/rC:.5157,-.889,0;;1.5455,-.8888,0;2.0517,.0022,0;.514,.889,0;7.2853,4.2732,0;7.4588,3.2884,0;3.5672,.8861,0;4.0723,-.0006,0;2.0411,1.7728,0;4.0723,1.7632,0;3.0724,.0093,0;3.0619,1.7728,0;6.6926,2.6457,0;5.9264,2.0031,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;.2662,-1.3223,0;-.5,-.0004,0;1.797,-1.3209,0;7.6684,4.5945,0;6.8155,4.4443,0;7.9286,3.1172,0;3.9504,1.2073,0;3.9517,.5665,0;4.541,-.1747,0;3.9814,-.4923,0;1.5709,1.9428,0;2.1274,2.2653,0;3.9882,2.2561,0;4.5424,1.9334,0;3.0717,-.4907,0;3.0643,2.2728,0;7.0139,2.2626,0;6.3713,3.0288,0;6.2477,1.62,0;5.6051,2.3862,0;4.9678,.5561,0;

Duplicates ChEBI8837_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8837_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8837_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8837_p7.sdf

Formula	C₁₅H₂₁N₂O
MW	245.34
InChIKey	ZVTFRRVBMAUIQW-NYLADRBBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	1.9956
PSA	26.44
MR	78.4577
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.83661
PM7_Total_Energy_ev	-2783.43058
PM7_Electronic_Energy_ev	-20324.88949
PM7_Dipole_Debye	11.54065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.85
PM7_LUMO_Energy_ev	-4.368
PM7_COSMO_Area_square_ang	285.87
PM7_COSMO_Volue_cubic_ang	319.78
PM7_Electron_Affinity_ev	4.368
PM7_Ionization_Energy_ev	11.85
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-8.109
PM7_Electronigativity_ev	8.109
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	8.78854330392943
OPENEYE_Name	(9~{R},11~{S})-11-but-3-enyl-7-aza-11-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
SMILES	c1cc(=O)n2c(c1)C3CC(C2)C[NH+](C3)CCC=C
Canonical_SMILES	C=CCC[N@H+]1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
InChI	1/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/p+1/fC15H21N2O/h16H/q+1
InChI_3D	1S/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/p+1/t12-,13-/m0/s1
AuxInfo	1/1/N:6,7,14,1,3,2,15,8,11,10,9,13,12,4,5,17,16,18/F:m/rA:39cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;d6;;;;;s4s8s9;s8s10s11;s7;s14;s4s5s10;s9s11s15;d5;s1;s2;s3;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s17;/rC:.5157,-.889,0;;1.5455,-.8888,0;2.0517,.0022,0;.514,.889,0;7.2853,4.2732,0;7.4588,3.2884,0;3.5672,.8861,0;4.0723,-.0006,0;2.0411,1.7728,0;4.0723,1.7632,0;3.0724,.0093,0;3.0619,1.7728,0;6.6926,2.6457,0;5.9264,2.0031,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;.2662,-1.3223,0;-.5,-.0004,0;1.797,-1.3209,0;7.6684,4.5945,0;6.8155,4.4443,0;7.9286,3.1172,0;3.9504,1.2073,0;3.9517,.5665,0;4.541,-.1747,0;3.9814,-.4923,0;1.5709,1.9428,0;2.1274,2.2653,0;3.9882,2.2561,0;4.5424,1.9334,0;3.0717,-.4907,0;3.0643,2.2728,0;7.0139,2.2626,0;6.3713,3.0288,0;6.2477,1.62,0;5.6051,2.3862,0;4.9678,.5561,0;
Duplicates	ChEBI8837_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8837_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8837_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8837_p7.sdf