CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9601_p7 (4386)

Formula C₁₅H₂₁N₂O

MW 245.34

InChIKey VUJISNFQYSHCGH-NYLADRBBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 3

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 1.3

logP 1.994

PSA 26.44

MR 78.4577

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.90057

PM7_Total_Energy_ev -2783.42756

PM7_Electronic_Energy_ev -20908.46302

PM7_Dipole_Debye 13.70389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.825

PM7_LUMO_Energy_ev -4.394

PM7_COSMO_Area_square_ang 277.95

PM7_COSMO_Volue_cubic_ang 319.81

PM7_Electron_Affinity_ev 4.394

PM7_Ionization_Energy_ev 11.825

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -8.1095

PM7_Electronigativity_ev 8.1095

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 8.849951587942403

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

SMILES c1cc(=O)n2c(c1)C3CC(C2)C([NH+](C3)C)CC=C

Canonical_SMILES C=CC[C@@H]1[C@@H]2C[C@@H](C[N@H+]1C)c1n(C2)c(=O)ccc1

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/p+1/fC15H21N2O/h16H/q+1

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

AuxInfo 1/1/N:6,14,7,1,15,3,2,8,9,10,11,12,13,4,5,17,16,18/F:m/rA:39cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;5.9264,2.0031,0;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;5.6051,2.3862,0;6.2477,1.62,0;6.3095,2.3244,0;4.271,3.5723,0;3.2852,3.4042,0;4.9678,.5561,0;

Duplicates ChEBI9601_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9601_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9601_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9601_p7.sdf

Formula	C₁₅H₂₁N₂O
MW	245.34
InChIKey	VUJISNFQYSHCGH-NYLADRBBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	3
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	1.3
logP	1.994
PSA	26.44
MR	78.4577
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.90057
PM7_Total_Energy_ev	-2783.42756
PM7_Electronic_Energy_ev	-20908.46302
PM7_Dipole_Debye	13.70389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.825
PM7_LUMO_Energy_ev	-4.394
PM7_COSMO_Area_square_ang	277.95
PM7_COSMO_Volue_cubic_ang	319.81
PM7_Electron_Affinity_ev	4.394
PM7_Ionization_Energy_ev	11.825
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-8.1095
PM7_Electronigativity_ev	8.1095
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	8.849951587942403
OPENEYE_Name	(9~{R},10~{R},11~{R})-10-allyl-11-methyl-7-aza-11-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
SMILES	c1cc(=O)n2c(c1)C3CC(C2)C([NH+](C3)C)CC=C
Canonical_SMILES	C=CC[C@@H]1[C@@H]2C[C@@H](C[N@H+]1C)c1n(C2)c(=O)ccc1
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/p+1/fC15H21N2O/h16H/q+1
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/p+1/t11-,12+,13+/m0/s1
AuxInfo	1/1/N:6,14,7,1,15,3,2,8,9,10,11,12,13,4,5,17,16,18/F:m/rA:39cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;5.9264,2.0031,0;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;5.6051,2.3862,0;6.2477,1.62,0;6.3095,2.3244,0;4.271,3.5723,0;3.2852,3.4042,0;4.9678,.5561,0;
Duplicates	ChEBI9601_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9601_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9601_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9601_p7.sdf