CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4988_p7 (2096)

Formula C₁₆H₂₄NO

MW 246.37

InChIKey ANHVSCXCALAIQN-YFTPHTQNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 3.1434

PSA 21.51

MR 77.8097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.79172

PM7_Total_Energy_ev -2764.64306

PM7_Electronic_Energy_ev -22715.31395

PM7_Dipole_Debye 10.07334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.845

PM7_LUMO_Energy_ev -3.726

PM7_COSMO_Area_square_ang 256.55

PM7_COSMO_Volue_cubic_ang 315.91

PM7_Electron_Affinity_ev 3.726

PM7_Ionization_Energy_ev 12.845

PM7_Energy_Gap_ev 9.119

PM7_Global_Hardness_ev 4.5595

PM7_Global_Softness_ev 0.21932229411119641

PM7_Chemical_Potential_ev -8.2855

PM7_Electronigativity_ev 8.2855

PM7_Back_Donation_Energy_ev -1.139875

PM7_Electrophilicity_ev 7.528184038820046

OPENEYE_Name (1~{S},4~{R},6~{S},9~{S},13~{R})-4-methyl-13-azoniatetracyclo[7.7.0.0^{1,6}.0^{2,13}]hexadec-2-en-8-one

SMILES C1=C2C34CCC[NH+]2CCCC3C(=O)CC4CC1C

Canonical_SMILES C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]42C(=C1)[NH+](CCC3)CCC4

InChI 1/C16H23NO/c1-11-8-12-10-14(18)13-4-2-6-17-7-3-5-16(12,13)15(17)9-11/h9,11-13H,2-8,10H2,1H3/p+1/fC16H24NO/h17H/q+1

InChI_3D 1S/C16H23NO/c1-11-8-12-10-14(18)13-4-2-6-17-7-3-5-16(12,13)15(17)9-11/h9,11-13H,2-8,10H2,1H3/p+1/t11-,12+,13-,16+/m1/s1

AuxInfo 1/1/N:16,5,6,7,8,10,11,9,1,4,12,14,13,3,2,15,17,18/F:m/rA:42cCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s5;s6;s1s9;s3s7;s4s9;s2s8s13s14;s12;s2s10s11;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;/rC:;-.5,.866,0;.7594,-1.4036,0;1.5125,-.7457,0;-1.901,-.8907,0;-1.5,2.5981,0;-1,-1.3246,0;-.5,2.5981,0;1.6951,-.6439,0;-2.1235,.0842,0;-2,1.7321,0;1.2747,-1.5512,0;-.099,-.8907,0;1.1195,.1738,0;0,1.7321,0;2.9662,-2,0;-1.5,.866,0;.8491,-2.3996,0;-.25,-.433,0;1.9492,-.5022,0;1.8003,-1.1546,0;-2.0122,-1.3782,0;-2.401,-.8907,0;-1.9698,2.7691,0;-1.4132,3.0905,0;-.6883,-1.7155,0;-1.3117,-1.7155,0;-.5868,3.0905,0;-.0302,2.7691,0;2.0478,-.2894,0;2.1054,-.9296,0;-2.574,-.1327,0;-2.4352,.4751,0;-2.383,1.4107,0;-2.383,2.0534,0;1.2324,-2.0494,0;-.1215,-1.3902,0;1.3296,.6275,0;3.0944,-1.5167,0;2.838,-2.4832,0;3.4495,-2.1282,0;-1.2831,.4155,0;

Duplicates ChEBI4988_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4988_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4988_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4988_p7.sdf

Formula	C₁₆H₂₄NO
MW	246.37
InChIKey	ANHVSCXCALAIQN-YFTPHTQNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	3.1434
PSA	21.51
MR	77.8097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.79172
PM7_Total_Energy_ev	-2764.64306
PM7_Electronic_Energy_ev	-22715.31395
PM7_Dipole_Debye	10.07334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.845
PM7_LUMO_Energy_ev	-3.726
PM7_COSMO_Area_square_ang	256.55
PM7_COSMO_Volue_cubic_ang	315.91
PM7_Electron_Affinity_ev	3.726
PM7_Ionization_Energy_ev	12.845
PM7_Energy_Gap_ev	9.119
PM7_Global_Hardness_ev	4.5595
PM7_Global_Softness_ev	0.21932229411119641
PM7_Chemical_Potential_ev	-8.2855
PM7_Electronigativity_ev	8.2855
PM7_Back_Donation_Energy_ev	-1.139875
PM7_Electrophilicity_ev	7.528184038820046
OPENEYE_Name	(1~{S},4~{R},6~{S},9~{S},13~{R})-4-methyl-13-azoniatetracyclo[7.7.0.0^{1,6}.0^{2,13}]hexadec-2-en-8-one
SMILES	C1=C2C34CCC[NH+]2CCCC3C(=O)CC4CC1C
Canonical_SMILES	C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]42C(=C1)[NH+](CCC3)CCC4
InChI	1/C16H23NO/c1-11-8-12-10-14(18)13-4-2-6-17-7-3-5-16(12,13)15(17)9-11/h9,11-13H,2-8,10H2,1H3/p+1/fC16H24NO/h17H/q+1
InChI_3D	1S/C16H23NO/c1-11-8-12-10-14(18)13-4-2-6-17-7-3-5-16(12,13)15(17)9-11/h9,11-13H,2-8,10H2,1H3/p+1/t11-,12+,13-,16+/m1/s1
AuxInfo	1/1/N:16,5,6,7,8,10,11,9,1,4,12,14,13,3,2,15,17,18/F:m/rA:42cCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s5;s6;s1s9;s3s7;s4s9;s2s8s13s14;s12;s2s10s11;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;/rC:;-.5,.866,0;.7594,-1.4036,0;1.5125,-.7457,0;-1.901,-.8907,0;-1.5,2.5981,0;-1,-1.3246,0;-.5,2.5981,0;1.6951,-.6439,0;-2.1235,.0842,0;-2,1.7321,0;1.2747,-1.5512,0;-.099,-.8907,0;1.1195,.1738,0;0,1.7321,0;2.9662,-2,0;-1.5,.866,0;.8491,-2.3996,0;-.25,-.433,0;1.9492,-.5022,0;1.8003,-1.1546,0;-2.0122,-1.3782,0;-2.401,-.8907,0;-1.9698,2.7691,0;-1.4132,3.0905,0;-.6883,-1.7155,0;-1.3117,-1.7155,0;-.5868,3.0905,0;-.0302,2.7691,0;2.0478,-.2894,0;2.1054,-.9296,0;-2.574,-.1327,0;-2.4352,.4751,0;-2.383,1.4107,0;-2.383,2.0534,0;1.2324,-2.0494,0;-.1215,-1.3902,0;1.3296,.6275,0;3.0944,-1.5167,0;2.838,-2.4832,0;3.4495,-2.1282,0;-1.2831,.4155,0;
Duplicates	ChEBI4988_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4988_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4988_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4988_p7.sdf