CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9770_p0_t0 (4498)

Formula C₁₅H₂₀N₂O

MW 244.34

InChIKey DEDKBUWNGGQJMQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 4

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 0.59

logP 1.2995

PSA 23.55

MR 78.675

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.68649

PM7_Total_Energy_ev -2779.26645

PM7_Electronic_Energy_ev -21663.94864

PM7_Dipole_Debye 3.48983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev 0.469

PM7_COSMO_Area_square_ang 255.54

PM7_COSMO_Volue_cubic_ang 306.11

PM7_Electron_Affinity_ev -0.469

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 9.388

PM7_Global_Hardness_ev 4.694

PM7_Global_Softness_ev 0.21303792074989347

PM7_Chemical_Potential_ev -4.225

PM7_Electronigativity_ev 4.225

PM7_Back_Donation_Energy_ev -1.1735

PM7_Electrophilicity_ev 1.9014300170430336

OPENEYE_Name (1~{S},2~{R},3~{R},10~{S},12~{R})-2-allyl-1,8-diazatetracyclo[8.3.1.0^{3,8}.0^{3,12}]tetradec-4-en-7-one

SMILES C1=CC23C4CC(CN2C(=O)C1)CN(C4)C3CC=C

Canonical_SMILES C=CC[C@H]1N2C[C@@H]3C[C@@H]([C@@]41C=CCC(=O)N4C3)C2

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

InChI_3D 1S/C15H20N2O/c1-2-4-13-15-6-3-5-14(18)17(15)9-11-7-12(15)10-16(13)8-11/h2-3,6,11-13H,1,4-5,7-10H2/t11-,12+,13+,15+/m0/s1

AuxInfo 1/0/N:4,5,1,15,6,2,7,9,8,10,11,12,13,3,14,17,16,18/rA:38cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1s3;;;;;s7s8s9;s7s10;;s2s12s13;s5s13;s3s8s14;s9s10s13;d3;s1;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;/rC:;-.5,-.866,0;1.5,-.866,0;-3.9216,-1.1674,0;-3.3959,-2.018,0;1,0,0;0,-3.4641,0;1.5,-2.5981,0;.0112,-3.6131,0;.2034,-3.3122,0;1,-3.4641,0;-.5,-2.5981,0;-.6472,-1.9358,0;0,-1.7321,0;-2.3964,-1.9881,0;1,-1.7321,0;-.7219,-2.933,0;2.5,-.866,0;-.25,.433,0;-1,-.866,0;-4.4214,-1.1823,0;-3.6847,-.7271,0;-3.6329,-2.4583,0;.9132,.4924,0;1.4698,.171,0;.0868,-3.9565,0;-.4698,-3.6351,0;1.883,-2.2767,0;1.883,-2.9195,0;.1938,-4.0786,0;-.402,-3.8948,0;.6165,-3.5939,0;-.0335,-3.7525,0;1.2817,-3.8772,0;0,-2.5981,0;-.7143,-1.4403,0;-2.4113,-1.4883,0;-2.3814,-2.4879,0;

Duplicates ChEBI9770_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p0_t0.sdf

Formula	C₁₅H₂₀N₂O
MW	244.34
InChIKey	DEDKBUWNGGQJMQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	4
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	0.59
logP	1.2995
PSA	23.55
MR	78.675
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.68649
PM7_Total_Energy_ev	-2779.26645
PM7_Electronic_Energy_ev	-21663.94864
PM7_Dipole_Debye	3.48983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	0.469
PM7_COSMO_Area_square_ang	255.54
PM7_COSMO_Volue_cubic_ang	306.11
PM7_Electron_Affinity_ev	-0.469
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	9.388
PM7_Global_Hardness_ev	4.694
PM7_Global_Softness_ev	0.21303792074989347
PM7_Chemical_Potential_ev	-4.225
PM7_Electronigativity_ev	4.225
PM7_Back_Donation_Energy_ev	-1.1735
PM7_Electrophilicity_ev	1.9014300170430336
OPENEYE_Name	(1~{S},2~{R},3~{R},10~{S},12~{R})-2-allyl-1,8-diazatetracyclo[8.3.1.0^{3,8}.0^{3,12}]tetradec-4-en-7-one
SMILES	C1=CC23C4CC(CN2C(=O)C1)CN(C4)C3CC=C
Canonical_SMILES	C=CC[C@H]1N2C[C@@H]3C[C@@H]([C@@]41C=CCC(=O)N4C3)C2
InChI	1/C15H20N2O/c1-2-4-13-15-6-3-5-14(18)17(15)9-11-7-12(15)10-16(13)8-11/h2-3,6,11-13H,1,4-5,7-10H2
InChI_3D	1S/C15H20N2O/c1-2-4-13-15-6-3-5-14(18)17(15)9-11-7-12(15)10-16(13)8-11/h2-3,6,11-13H,1,4-5,7-10H2/t11-,12+,13+,15+/m0/s1
AuxInfo	1/0/N:4,5,1,15,6,2,7,9,8,10,11,12,13,3,14,17,16,18/rA:38cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1s3;;;;;s7s8s9;s7s10;;s2s12s13;s5s13;s3s8s14;s9s10s13;d3;s1;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;/rC:;-.5,-.866,0;1.5,-.866,0;-3.9216,-1.1674,0;-3.3959,-2.018,0;1,0,0;0,-3.4641,0;1.5,-2.5981,0;.0112,-3.6131,0;.2034,-3.3122,0;1,-3.4641,0;-.5,-2.5981,0;-.6472,-1.9358,0;0,-1.7321,0;-2.3964,-1.9881,0;1,-1.7321,0;-.7219,-2.933,0;2.5,-.866,0;-.25,.433,0;-1,-.866,0;-4.4214,-1.1823,0;-3.6847,-.7271,0;-3.6329,-2.4583,0;.9132,.4924,0;1.4698,.171,0;.0868,-3.9565,0;-.4698,-3.6351,0;1.883,-2.2767,0;1.883,-2.9195,0;.1938,-4.0786,0;-.402,-3.8948,0;.6165,-3.5939,0;-.0335,-3.7525,0;1.2817,-3.8772,0;0,-2.5981,0;-.7143,-1.4403,0;-2.4113,-1.4883,0;-2.3814,-2.4879,0;
Duplicates	ChEBI9770_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p0_t0.sdf