CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9601_p0 (4385)

Formula C₁₅H₂₀N₂O

MW 244.34

InChIKey VUJISNFQYSHCGH-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 2

Unbranched_Chain 3

Chiral_Centers 3

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 1.3

logP 1.7798

PSA 25.24

MR 77.495

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.35885

PM7_Total_Energy_ev -2776.20274

PM7_Electronic_Energy_ev -20577.27413

PM7_Dipole_Debye 4.66424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev -0.078

PM7_COSMO_Area_square_ang 275.22

PM7_COSMO_Volue_cubic_ang 314.74

PM7_Electron_Affinity_ev 0.078

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 8.837

PM7_Global_Hardness_ev 4.4185

PM7_Global_Softness_ev 0.22632114971144054

PM7_Chemical_Potential_ev -4.4965

PM7_Electronigativity_ev 4.4965

PM7_Back_Donation_Energy_ev -1.104625

PM7_Electrophilicity_ev 2.2879384689374223

OPENEYE_Name (9~{R},10~{R},11~{R})-10-allyl-11-methyl-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one

SMILES c1cc(=O)n2c(c1)C3CC(C2)C(N(C3)C)CC=C

Canonical_SMILES C=CC[C@H]1N(C)C[C@@H]2C[C@@H]1Cn1c2cccc1=O

InChI 1/C15H20N2O/c1-3-5-13-12-8-11(9-16(13)2)14-6-4-7-15(18)17(14)10-12/h3-4,6-7,11-13H,1,5,8-10H2,2H3

InChI_3D 1S/C15H20N2O/c1-3-5-13-12-8-11(9-16(13)2)14-6-4-7-15(18)17(14)10-12/h3-4,6-7,11-13H,1,5,8-10H2,2H3/t11-,12+,13+/m0/s1

AuxInfo 1/0/N:6,14,7,1,15,3,2,8,9,10,11,12,13,4,5,17,16,18/rA:38cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;d6;;;;s4s8s9;s8s10;s12;;s7s13;s4s5s10;s9s13s14;d5;s1;s2;s3;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;/rC:.5157,-.889,0;;1.5455,-.8888,0;2.0517,.0022,0;.514,.889,0;4.3797,5.1125,0;3.61,4.4741,0;3.5672,.8861,0;4.0723,-.0006,0;2.0411,1.7728,0;3.0724,.0093,0;3.0619,1.7728,0;4.0723,1.7632,0;5.5856,.8771,0;3.7781,3.4883,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;.2662,-1.3223,0;-.5,-.0004,0;1.797,-1.3209,0;4.2956,5.6054,0;4.8485,4.9389,0;3.1411,4.6477,0;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;3.0717,-.4907,0;3.0643,2.2728,0;4.5424,1.9334,0;5.5849,.3771,0;5.5863,1.3771,0;6.0856,.8764,0;4.271,3.5723,0;3.2852,3.4042,0;

Duplicates ChEBI9601_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9601_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9601_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9601_p0.sdf

Formula	C₁₅H₂₀N₂O
MW	244.34
InChIKey	VUJISNFQYSHCGH-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	2
Unbranched_Chain	3
Chiral_Centers	3
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	1.3
logP	1.7798
PSA	25.24
MR	77.495
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.35885
PM7_Total_Energy_ev	-2776.20274
PM7_Electronic_Energy_ev	-20577.27413
PM7_Dipole_Debye	4.66424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	-0.078
PM7_COSMO_Area_square_ang	275.22
PM7_COSMO_Volue_cubic_ang	314.74
PM7_Electron_Affinity_ev	0.078
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	8.837
PM7_Global_Hardness_ev	4.4185
PM7_Global_Softness_ev	0.22632114971144054
PM7_Chemical_Potential_ev	-4.4965
PM7_Electronigativity_ev	4.4965
PM7_Back_Donation_Energy_ev	-1.104625
PM7_Electrophilicity_ev	2.2879384689374223
OPENEYE_Name	(9~{R},10~{R},11~{R})-10-allyl-11-methyl-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
SMILES	c1cc(=O)n2c(c1)C3CC(C2)C(N(C3)C)CC=C
Canonical_SMILES	C=CC[C@H]1N(C)C[C@@H]2C[C@@H]1Cn1c2cccc1=O
InChI	1/C15H20N2O/c1-3-5-13-12-8-11(9-16(13)2)14-6-4-7-15(18)17(14)10-12/h3-4,6-7,11-13H,1,5,8-10H2,2H3
InChI_3D	1S/C15H20N2O/c1-3-5-13-12-8-11(9-16(13)2)14-6-4-7-15(18)17(14)10-12/h3-4,6-7,11-13H,1,5,8-10H2,2H3/t11-,12+,13+/m0/s1
AuxInfo	1/0/N:6,14,7,1,15,3,2,8,9,10,11,12,13,4,5,17,16,18/rA:38cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;d6;;;;s4s8s9;s8s10;s12;;s7s13;s4s5s10;s9s13s14;d5;s1;s2;s3;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;/rC:.5157,-.889,0;;1.5455,-.8888,0;2.0517,.0022,0;.514,.889,0;4.3797,5.1125,0;3.61,4.4741,0;3.5672,.8861,0;4.0723,-.0006,0;2.0411,1.7728,0;3.0724,.0093,0;3.0619,1.7728,0;4.0723,1.7632,0;5.5856,.8771,0;3.7781,3.4883,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;.2662,-1.3223,0;-.5,-.0004,0;1.797,-1.3209,0;4.2956,5.6054,0;4.8485,4.9389,0;3.1411,4.6477,0;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;3.0717,-.4907,0;3.0643,2.2728,0;4.5424,1.9334,0;5.5849,.3771,0;5.5863,1.3771,0;6.0856,.8764,0;4.271,3.5723,0;3.2852,3.4042,0;
Duplicates	ChEBI9601_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9601_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9601_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9601_p0.sdf