CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1996_p0 (432)

Formula C₁₅H₂₂N₂O

MW 246.35

InChIKey GSQQGCZVTAUICD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 0

Unbranched_Chain 1

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 1.14

logP 1.8727

PSA 23.55

MR 79.111

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.97786

PM7_Total_Energy_ev -2804.53947

PM7_Electronic_Energy_ev -21423.86437

PM7_Dipole_Debye 3.12546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev 0.63

PM7_COSMO_Area_square_ang 268.61

PM7_COSMO_Volue_cubic_ang 306.62

PM7_Electron_Affinity_ev -0.63

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 9.278

PM7_Global_Hardness_ev 4.639

PM7_Global_Softness_ev 0.2155636990730761

PM7_Chemical_Potential_ev -4.009

PM7_Electronigativity_ev 4.009

PM7_Back_Donation_Energy_ev -1.15975

PM7_Electrophilicity_ev 1.732278616081052

OPENEYE_Name (9~{S},10~{S},15~{S})-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-2-en-6-one

SMILES C1=C2C3CC(CN2C(=O)CC1)C4CCCCN4C3

Canonical_SMILES O=C1CCC=C2N1C[C@@H]1C[C@@H]2CN2[C@H]1CCCC2

InChI 1/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2

InChI_3D 1S/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2/t11-,12+,13+/m1/s1

AuxInfo 1/0/N:6,7,4,8,1,5,10,9,11,12,13,14,15,2,3,17,16,18/rA:40cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3s4;;s6;s6;;s7;;;s2s9s11;s9s12;s8s14;s2s3s12;s10s11s15;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:1.5496,-.8954,0;2.0598,-.0019,0;.5179,.8914,0;.5159,-.8934,0;;5.6156,2.655,0;6.1356,1.7696,0;4.5867,2.6493,0;3.5826,.8787,0;5.6268,.8787,0;4.0852,-.0094,0;2.0494,1.7695,0;3.0853,.0033,0;3.0749,1.7695,0;4.0856,1.7563,0;1.5438,.8915,0;4.6057,.871,0;.019,1.7581,0;1.8002,-1.3281,0;.6021,-1.3859,0;.046,-1.0641,0;-.3833,-.3211,0;-.3824,.3221,0;5.5257,3.1469,0;6.0843,2.8292,0;6.5165,2.0935,0;6.5204,1.4504,0;4.1152,2.8156,0;4.6697,3.1424,0;3.9661,1.1996,0;3.9665,.5584,0;6.0976,.7103,0;5.5432,.3857,0;4.5531,-.1856,0;3.9925,-.5007,0;1.5794,1.9402,0;2.136,2.2619,0;3.0834,-.4967,0;3.0782,2.2695,0;4.5856,1.7613,0;

Duplicates ChEBI1996_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1996_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1996_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1996_p0.sdf

Formula	C₁₅H₂₂N₂O
MW	246.35
InChIKey	GSQQGCZVTAUICD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	0
Unbranched_Chain	1
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	1.14
logP	1.8727
PSA	23.55
MR	79.111
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.97786
PM7_Total_Energy_ev	-2804.53947
PM7_Electronic_Energy_ev	-21423.86437
PM7_Dipole_Debye	3.12546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	0.63
PM7_COSMO_Area_square_ang	268.61
PM7_COSMO_Volue_cubic_ang	306.62
PM7_Electron_Affinity_ev	-0.63
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	9.278
PM7_Global_Hardness_ev	4.639
PM7_Global_Softness_ev	0.2155636990730761
PM7_Chemical_Potential_ev	-4.009
PM7_Electronigativity_ev	4.009
PM7_Back_Donation_Energy_ev	-1.15975
PM7_Electrophilicity_ev	1.732278616081052
OPENEYE_Name	(9~{S},10~{S},15~{S})-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-2-en-6-one
SMILES	C1=C2C3CC(CN2C(=O)CC1)C4CCCCN4C3
Canonical_SMILES	O=C1CCC=C2N1C[C@@H]1C[C@@H]2CN2[C@H]1CCCC2
InChI	1/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2
InChI_3D	1S/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2/t11-,12+,13+/m1/s1
AuxInfo	1/0/N:6,7,4,8,1,5,10,9,11,12,13,14,15,2,3,17,16,18/rA:40cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3s4;;s6;s6;;s7;;;s2s9s11;s9s12;s8s14;s2s3s12;s10s11s15;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:1.5496,-.8954,0;2.0598,-.0019,0;.5179,.8914,0;.5159,-.8934,0;;5.6156,2.655,0;6.1356,1.7696,0;4.5867,2.6493,0;3.5826,.8787,0;5.6268,.8787,0;4.0852,-.0094,0;2.0494,1.7695,0;3.0853,.0033,0;3.0749,1.7695,0;4.0856,1.7563,0;1.5438,.8915,0;4.6057,.871,0;.019,1.7581,0;1.8002,-1.3281,0;.6021,-1.3859,0;.046,-1.0641,0;-.3833,-.3211,0;-.3824,.3221,0;5.5257,3.1469,0;6.0843,2.8292,0;6.5165,2.0935,0;6.5204,1.4504,0;4.1152,2.8156,0;4.6697,3.1424,0;3.9661,1.1996,0;3.9665,.5584,0;6.0976,.7103,0;5.5432,.3857,0;4.5531,-.1856,0;3.9925,-.5007,0;1.5794,1.9402,0;2.136,2.2619,0;3.0834,-.4967,0;3.0782,2.2695,0;4.5856,1.7613,0;
Duplicates	ChEBI1996_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1996_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1996_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1996_p0.sdf