CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2724_p7 (789)

Formula C₁₄H₂₃N₂O

MW 235.35

InChIKey VTIPIBIDDZPDAV-QBCTXHHUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 2.0324

PSA 36.92

MR 77.2864

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.47217

PM7_Total_Energy_ev -2688.92727

PM7_Electronic_Energy_ev -20452.46903

PM7_Dipole_Debye 14.0084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.233

PM7_LUMO_Energy_ev -4.098

PM7_COSMO_Area_square_ang 265.86

PM7_COSMO_Volue_cubic_ang 307.32

PM7_Electron_Affinity_ev 4.098

PM7_Ionization_Energy_ev 12.233

PM7_Energy_Gap_ev 8.135

PM7_Global_Hardness_ev 4.0675

PM7_Global_Softness_ev 0.24585125998770743

PM7_Chemical_Potential_ev -8.1655

PM7_Electronigativity_ev 8.1655

PM7_Back_Donation_Energy_ev -1.016875

PM7_Electrophilicity_ev 8.196114351567301

OPENEYE_Name (1~{R},2~{R},9~{S},10~{S})-10-allyl-7-aza-11-azoniatricyclo[7.3.1.0^{2,7}]tridecan-6-one

SMILES C1(=O)CCCC2N1CC3CC2C[NH2+]C3CC=C

Canonical_SMILES C=CC[C@@H]1[NH2+]C[C@H]2C[C@H]1CN1[C@@H]2CCCC1=O

InChI 1/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/p+1/fC14H23N2O/h15H/q+1

InChI_3D 1S/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/p+1/t10-,11+,12+,13-/m1/s1

AuxInfo 1/1/N:2,3,5,14,6,4,7,8,9,10,11,13,12,1,15,16,17/F:m/rA:40cCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;s4;s5;;;;s7s8;s7s9;s6s10;s11;s3s13;s8s13;s1s9s12;d1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;/rC:.514,.889,0;7.423,2.0551,0;6.6581,2.6992,0;;.5157,-.889,0;1.5455,-.8888,0;3.5672,.8861,0;4.0723,-.0006,0;2.0411,1.7728,0;3.0724,.0093,0;3.0619,1.7728,0;2.0517,.0022,0;4.0723,1.7632,0;5.7178,2.3589,0;4.5856,.8785,0;1.536,.8911,0;.0134,1.7547,0;7.8932,2.2253,0;7.3353,1.5629,0;6.7458,3.1915,0;-.3826,-.3218,0;-.3831,.3213,0;.6029,-1.3813,0;.0461,-1.0607,0;2.0161,-1.0576,0;1.4599,-1.3814,0;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;1.5517,-.0001,0;3.9882,2.2561,0;5.888,1.8887,0;5.5476,2.829,0;4.9687,1.1998,0;4.9678,.5561,0;

Duplicates ChEBI2724_p7;ChEBI181380_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2724_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2724_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2724_p7.sdf

Formula	C₁₄H₂₃N₂O
MW	235.35
InChIKey	VTIPIBIDDZPDAV-QBCTXHHUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	2.0324
PSA	36.92
MR	77.2864
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.47217
PM7_Total_Energy_ev	-2688.92727
PM7_Electronic_Energy_ev	-20452.46903
PM7_Dipole_Debye	14.0084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.233
PM7_LUMO_Energy_ev	-4.098
PM7_COSMO_Area_square_ang	265.86
PM7_COSMO_Volue_cubic_ang	307.32
PM7_Electron_Affinity_ev	4.098
PM7_Ionization_Energy_ev	12.233
PM7_Energy_Gap_ev	8.135
PM7_Global_Hardness_ev	4.0675
PM7_Global_Softness_ev	0.24585125998770743
PM7_Chemical_Potential_ev	-8.1655
PM7_Electronigativity_ev	8.1655
PM7_Back_Donation_Energy_ev	-1.016875
PM7_Electrophilicity_ev	8.196114351567301
OPENEYE_Name	(1~{R},2~{R},9~{S},10~{S})-10-allyl-7-aza-11-azoniatricyclo[7.3.1.0^{2,7}]tridecan-6-one
SMILES	C1(=O)CCCC2N1CC3CC2C[NH2+]C3CC=C
Canonical_SMILES	C=CC[C@@H]1[NH2+]C[C@H]2C[C@H]1CN1[C@@H]2CCCC1=O
InChI	1/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/p+1/fC14H23N2O/h15H/q+1
InChI_3D	1S/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/p+1/t10-,11+,12+,13-/m1/s1
AuxInfo	1/1/N:2,3,5,14,6,4,7,8,9,10,11,13,12,1,15,16,17/F:m/rA:40cCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;s4;s5;;;;s7s8;s7s9;s6s10;s11;s3s13;s8s13;s1s9s12;d1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;/rC:.514,.889,0;7.423,2.0551,0;6.6581,2.6992,0;;.5157,-.889,0;1.5455,-.8888,0;3.5672,.8861,0;4.0723,-.0006,0;2.0411,1.7728,0;3.0724,.0093,0;3.0619,1.7728,0;2.0517,.0022,0;4.0723,1.7632,0;5.7178,2.3589,0;4.5856,.8785,0;1.536,.8911,0;.0134,1.7547,0;7.8932,2.2253,0;7.3353,1.5629,0;6.7458,3.1915,0;-.3826,-.3218,0;-.3831,.3213,0;.6029,-1.3813,0;.0461,-1.0607,0;2.0161,-1.0576,0;1.4599,-1.3814,0;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;1.5517,-.0001,0;3.9882,2.2561,0;5.888,1.8887,0;5.5476,2.829,0;4.9687,1.1998,0;4.9678,.5561,0;
Duplicates	ChEBI2724_p7;ChEBI181380_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2724_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2724_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2724_p7.sdf