CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9770_p7_t0 (4500)

Formula C₁₅H₂₁N₂O

MW 245.34

InChIKey DEDKBUWNGGQJMQ-NYLADRBBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 4

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 0.59

logP 1.5137

PSA 24.75

MR 79.6377

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.71372

PM7_Total_Energy_ev -2786.46451

PM7_Electronic_Energy_ev -22077.59384

PM7_Dipole_Debye 9.27212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.68

PM7_LUMO_Energy_ev -3.567

PM7_COSMO_Area_square_ang 255.17

PM7_COSMO_Volue_cubic_ang 308.49

PM7_Electron_Affinity_ev 3.567

PM7_Ionization_Energy_ev 12.68

PM7_Energy_Gap_ev 9.113

PM7_Global_Hardness_ev 4.5565

PM7_Global_Softness_ev 0.21946669592889279

PM7_Chemical_Potential_ev -8.1235

PM7_Electronigativity_ev 8.1235

PM7_Back_Donation_Energy_ev -1.139125

PM7_Electrophilicity_ev 7.2414410457588065

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

SMILES C1=CC23C4CC(CN2C(=O)C1)C[NH+](C4)C3CC=C

Canonical_SMILES C=CC[C@H]1[N@H+]2C[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/p+1/fC15H21N2O/h16H/q+1

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/p+1/t11-,12+,13+,15+/m0/s1

AuxInfo 1/1/N:4,5,1,15,6,2,7,9,8,10,11,12,13,3,14,17,16,18/F:m/rA:39cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-1.1873,-3.1156,0;

Duplicates ChEBI9770_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p7_t0.sdf

Formula	C₁₅H₂₁N₂O
MW	245.34
InChIKey	DEDKBUWNGGQJMQ-NYLADRBBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	4
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	0.59
logP	1.5137
PSA	24.75
MR	79.6377
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.71372
PM7_Total_Energy_ev	-2786.46451
PM7_Electronic_Energy_ev	-22077.59384
PM7_Dipole_Debye	9.27212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.68
PM7_LUMO_Energy_ev	-3.567
PM7_COSMO_Area_square_ang	255.17
PM7_COSMO_Volue_cubic_ang	308.49
PM7_Electron_Affinity_ev	3.567
PM7_Ionization_Energy_ev	12.68
PM7_Energy_Gap_ev	9.113
PM7_Global_Hardness_ev	4.5565
PM7_Global_Softness_ev	0.21946669592889279
PM7_Chemical_Potential_ev	-8.1235
PM7_Electronigativity_ev	8.1235
PM7_Back_Donation_Energy_ev	-1.139125
PM7_Electrophilicity_ev	7.2414410457588065
OPENEYE_Name	(1~{S},2~{R},3~{R},10~{R},12~{R})-2-allyl-8-aza-1-azoniatetracyclo[8.3.1.0^{3,8}.0^{3,12}]tetradec-4-en-7-one
SMILES	C1=CC23C4CC(CN2C(=O)C1)C[NH+](C4)C3CC=C
Canonical_SMILES	C=CC[C@H]1[N@H+]2C[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/p+1/fC15H21N2O/h16H/q+1
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/p+1/t11-,12+,13+,15+/m0/s1
AuxInfo	1/1/N:4,5,1,15,6,2,7,9,8,10,11,12,13,3,14,17,16,18/F:m/rA:39cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-1.1873,-3.1156,0;
Duplicates	ChEBI9770_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p7_t0.sdf