CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35650_p7 (11614)

Formula C₁₆H₂₈NO

MW 250.4

InChIKey VNAJNLDGWVFACK-KYIBIDGYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 2.7858

PSA 13.67

MR 79.1687

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.32146

PM7_Total_Energy_ev -2819.16302

PM7_Electronic_Energy_ev -24501.06681

PM7_Dipole_Debye 6.81952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.361

PM7_LUMO_Energy_ev -3.319

PM7_COSMO_Area_square_ang 267.53

PM7_COSMO_Volue_cubic_ang 335.96

PM7_Electron_Affinity_ev 3.319

PM7_Ionization_Energy_ev 13.361

PM7_Energy_Gap_ev 10.042

PM7_Global_Hardness_ev 5.021

PM7_Global_Softness_ev 0.19916351324437362

PM7_Chemical_Potential_ev -8.34

PM7_Electronigativity_ev 8.34

PM7_Back_Donation_Energy_ev -1.25525

PM7_Electrophilicity_ev 6.926468830910177

OPENEYE_Name (1~{S},2~{S},4~{S},7~{S},8~{R},11~{R},12~{R},13~{S})-13-isopropyl-2,12-dimethyl-10-oxa-2-azoniatetracyclo[5.4.1.1^{8,11}.0^{4,12}]tridecane

SMILES C1CC2C3COC(C3C(C)C)C4C2(C1C[NH+]4C)C

Canonical_SMILES CC([C@H]1[C@@H]2CO[C@H]1[C@@H]1[C@@]3([C@H]2CC[C@@H]3C[N@@H+]1C)C)C

InChI 1/C16H27NO/c1-9(2)13-11-8-18-14(13)15-16(3)10(7-17(15)4)5-6-12(11)16/h9-15H,5-8H2,1-4H3/p+1/fC16H28NO/h17H/q+1

InChI_3D 1S/C16H27NO/c1-9(2)13-11-8-18-14(13)15-16(3)10(7-17(15)4)5-6-12(11)16/h9-15H,5-8H2,1-4H3/p+1/t10-,11-,12+,13+,14-,15-,16+/m1/s1

AuxInfo 1/1/N:13,14,12,15,1,2,3,4,16,5,7,6,8,10,9,11,17,18/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2;s4s6;s7;;s8s9;s5s6s9;s11;;;;s8s13s14;s3s9s15;s4s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;1,0,0;7.0451,-3.7524,0;3.9781,.2079,0;6.2361,-3.1646,0;2,0,0;3,0,0;2.8955,-.9945,0;4.618,-1.989,0;3.809,-1.4013,0;5.4271,-2.5768,0;6.0148,-1.7678,0;1.4036,-2.3499,0;2.0457,-3.6099,0;8.6631,-4.928,0;2.3547,-2.6589,0;7.8541,-4.3402,0;4.4781,-.6581,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;7.339,-3.3479,0;6.7512,-4.1569,0;3.8236,.6834,0;4.4349,.4113,0;5.9422,-3.5691,0;2,.5,0;2.9477,.4973,0;2.4064,-.8906,0;4.3241,-2.3936,0;3.559,-1.8343,0;5.6103,-1.4739,0;6.3087,-1.3633,0;6.4193,-2.0617,0;1.5581,-1.8743,0;1.2491,-2.8254,0;.9281,-2.1953,0;1.5701,-3.4554,0;2.5212,-3.7644,0;1.8912,-4.0855,0;8.3692,-5.3325,0;8.957,-4.5235,0;9.0676,-5.2219,0;2.8302,-2.8134,0;8.148,-3.9357,0;

Duplicates ChEBI35650_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35650_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35650_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35650_p7.sdf

Formula	C₁₆H₂₈NO
MW	250.4
InChIKey	VNAJNLDGWVFACK-KYIBIDGYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	2.7858
PSA	13.67
MR	79.1687
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.32146
PM7_Total_Energy_ev	-2819.16302
PM7_Electronic_Energy_ev	-24501.06681
PM7_Dipole_Debye	6.81952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.361
PM7_LUMO_Energy_ev	-3.319
PM7_COSMO_Area_square_ang	267.53
PM7_COSMO_Volue_cubic_ang	335.96
PM7_Electron_Affinity_ev	3.319
PM7_Ionization_Energy_ev	13.361
PM7_Energy_Gap_ev	10.042
PM7_Global_Hardness_ev	5.021
PM7_Global_Softness_ev	0.19916351324437362
PM7_Chemical_Potential_ev	-8.34
PM7_Electronigativity_ev	8.34
PM7_Back_Donation_Energy_ev	-1.25525
PM7_Electrophilicity_ev	6.926468830910177
OPENEYE_Name	(1~{S},2~{S},4~{S},7~{S},8~{R},11~{R},12~{R},13~{S})-13-isopropyl-2,12-dimethyl-10-oxa-2-azoniatetracyclo[5.4.1.1^{8,11}.0^{4,12}]tridecane
SMILES	C1CC2C3COC(C3C(C)C)C4C2(C1C[NH+]4C)C
Canonical_SMILES	CC([C@H]1[C@@H]2CO[C@H]1[C@@H]1[C@@]3([C@H]2CC[C@@H]3C[N@@H+]1C)C)C
InChI	1/C16H27NO/c1-9(2)13-11-8-18-14(13)15-16(3)10(7-17(15)4)5-6-12(11)16/h9-15H,5-8H2,1-4H3/p+1/fC16H28NO/h17H/q+1
InChI_3D	1S/C16H27NO/c1-9(2)13-11-8-18-14(13)15-16(3)10(7-17(15)4)5-6-12(11)16/h9-15H,5-8H2,1-4H3/p+1/t10-,11-,12+,13+,14-,15-,16+/m1/s1
AuxInfo	1/1/N:13,14,12,15,1,2,3,4,16,5,7,6,8,10,9,11,17,18/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2;s4s6;s7;;s8s9;s5s6s9;s11;;;;s8s13s14;s3s9s15;s4s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;1,0,0;7.0451,-3.7524,0;3.9781,.2079,0;6.2361,-3.1646,0;2,0,0;3,0,0;2.8955,-.9945,0;4.618,-1.989,0;3.809,-1.4013,0;5.4271,-2.5768,0;6.0148,-1.7678,0;1.4036,-2.3499,0;2.0457,-3.6099,0;8.6631,-4.928,0;2.3547,-2.6589,0;7.8541,-4.3402,0;4.4781,-.6581,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;7.339,-3.3479,0;6.7512,-4.1569,0;3.8236,.6834,0;4.4349,.4113,0;5.9422,-3.5691,0;2,.5,0;2.9477,.4973,0;2.4064,-.8906,0;4.3241,-2.3936,0;3.559,-1.8343,0;5.6103,-1.4739,0;6.3087,-1.3633,0;6.4193,-2.0617,0;1.5581,-1.8743,0;1.2491,-2.8254,0;.9281,-2.1953,0;1.5701,-3.4554,0;2.5212,-3.7644,0;1.8912,-4.0855,0;8.3692,-5.3325,0;8.957,-4.5235,0;9.0676,-5.2219,0;2.8302,-2.8134,0;8.148,-3.9357,0;
Duplicates	ChEBI35650_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35650_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35650_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35650_p7.sdf