CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8837_p0 (3958)

Formula C₁₅H₂₀N₂O

MW 244.34

InChIKey ZVTFRRVBMAUIQW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 1.7814

PSA 25.24

MR 77.495

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.01921

PM7_Total_Energy_ev -2776.30561

PM7_Electronic_Energy_ev -19964.9066

PM7_Dipole_Debye 4.15887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -0.11

PM7_COSMO_Area_square_ang 283.92

PM7_COSMO_Volue_cubic_ang 313.81

PM7_Electron_Affinity_ev 0.11

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -4.53

PM7_Electronigativity_ev 4.53

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.3213687782805428

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

SMILES c1cc(=O)n2c(c1)C3CC(C2)CN(C3)CCC=C

Canonical_SMILES C=CCCN1C[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

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/t12-,13-/m0/s1

AuxInfo 1/0/N:6,7,14,1,3,2,15,8,11,10,9,13,12,4,5,17,16,18/rA:38cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/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;/rC:.5157,-.889,0;;1.5455,-.8888,0;2.0517,.0022,0;.514,.889,0;8.0844,.0076,0;7.5856,.8744,0;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;6.5856,.8757,0;5.5856,.8771,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;.2662,-1.3223,0;-.5,-.0004,0;1.797,-1.3209,0;8.5844,.007,0;7.8338,-.425,0;7.8362,1.307,0;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;6.5849,.3757,0;6.5863,1.3757,0;5.5849,.3771,0;5.5863,1.3771,0;

Duplicates ChEBI8837_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8837_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8837_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8837_p0.sdf

Formula	C₁₅H₂₀N₂O
MW	244.34
InChIKey	ZVTFRRVBMAUIQW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	1.7814
PSA	25.24
MR	77.495
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.01921
PM7_Total_Energy_ev	-2776.30561
PM7_Electronic_Energy_ev	-19964.9066
PM7_Dipole_Debye	4.15887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-0.11
PM7_COSMO_Area_square_ang	283.92
PM7_COSMO_Volue_cubic_ang	313.81
PM7_Electron_Affinity_ev	0.11
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-4.53
PM7_Electronigativity_ev	4.53
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.3213687782805428
OPENEYE_Name	(9~{S},11~{S})-11-but-3-enyl-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
SMILES	c1cc(=O)n2c(c1)C3CC(C2)CN(C3)CCC=C
Canonical_SMILES	C=CCCN1C[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
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/t12-,13-/m0/s1
AuxInfo	1/0/N:6,7,14,1,3,2,15,8,11,10,9,13,12,4,5,17,16,18/rA:38cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/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;/rC:.5157,-.889,0;;1.5455,-.8888,0;2.0517,.0022,0;.514,.889,0;8.0844,.0076,0;7.5856,.8744,0;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;6.5856,.8757,0;5.5856,.8771,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;.2662,-1.3223,0;-.5,-.0004,0;1.797,-1.3209,0;8.5844,.007,0;7.8338,-.425,0;7.8362,1.307,0;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;6.5849,.3757,0;6.5863,1.3757,0;5.5849,.3771,0;5.5863,1.3771,0;
Duplicates	ChEBI8837_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8837_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8837_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8837_p0.sdf