CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31496_m1_p7 (9486)

Formula C₁₈H₂₆N

MW 256.41

InChIKey KBEZZLAAKIIPFK-JLNMKNFTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 3.8353

PSA 4.44

MR 85.9177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.73245

PM7_Total_Energy_ev -2742.74412

PM7_Electronic_Energy_ev -23400.14597

PM7_Dipole_Debye 8.76071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.045

PM7_LUMO_Energy_ev -3.439

PM7_COSMO_Area_square_ang 282.5

PM7_COSMO_Volue_cubic_ang 339.24

PM7_Electron_Affinity_ev 3.439

PM7_Ionization_Energy_ev 12.045

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -7.742

PM7_Electronigativity_ev 7.742

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 6.964741343248896

OPENEYE_Name (1~{R},9~{R},10~{S},17~{S})-4,17-dimethyl-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene

SMILES c1cc(cc2c1CC3C4C2(CCCC4)CC[NH+]3C)C

Canonical_SMILES Cc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@@H](C2)[N@H+](CC1)C

InChI 1/C18H25N/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3/p+1/fC18H26N/h19H/q+1

InChI_3D 1S/C18H25N/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3/p+1/t15-,17-,18-/m1/s1

AuxInfo 1/1/N:17,18,8,9,10,2,1,11,12,13,3,7,6,4,14,5,15,16,19/F:m/rA:45cCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;s8;s9;;s12;s10;s7s14;s5s11s12s14;s6;;s13s15s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;/rC:.5188,.8993,0;;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;2.0743,1.7953,0;5.033,.5095,0;4.5147,-.3846,0;4.5186,1.4084,0;3.4818,-.38,0;2.0743,1.033,0;1.5521,1.931,0;3.4878,1.4053,0;2.9436,2.2895,0;2.9694,.5112,0;.024,-1.7654,0;2.5917,3.6796,0;2.0743,2.8239,0;.2681,1.3319,0;-.5,-.0008,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.9841,-.5569,0;4.4261,-.8767,0;4.4314,1.9007,0;4.9887,1.5787,0;3.5669,-.8727,0;3.0115,-.5497,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.7381,.9724,0;3.2971,2.6431,0;-.4095,-1.5162,0;.4575,-2.0145,0;-.2251,-2.1989,0;2.1639,3.9383,0;2.8505,4.1075,0;3.0196,3.4209,0;1.6446,3.0795,0;

Duplicates ChEBI31496_m1_p7;ChEBI135048_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31496_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31496_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31496_m1_p7.sdf

Formula	C₁₈H₂₆N
MW	256.41
InChIKey	KBEZZLAAKIIPFK-JLNMKNFTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	3.8353
PSA	4.44
MR	85.9177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.73245
PM7_Total_Energy_ev	-2742.74412
PM7_Electronic_Energy_ev	-23400.14597
PM7_Dipole_Debye	8.76071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.045
PM7_LUMO_Energy_ev	-3.439
PM7_COSMO_Area_square_ang	282.5
PM7_COSMO_Volue_cubic_ang	339.24
PM7_Electron_Affinity_ev	3.439
PM7_Ionization_Energy_ev	12.045
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-7.742
PM7_Electronigativity_ev	7.742
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	6.964741343248896
OPENEYE_Name	(1~{R},9~{R},10~{S},17~{S})-4,17-dimethyl-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene
SMILES	c1cc(cc2c1CC3C4C2(CCCC4)CC[NH+]3C)C
Canonical_SMILES	Cc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@@H](C2)[N@H+](CC1)C
InChI	1/C18H25N/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3/p+1/fC18H26N/h19H/q+1
InChI_3D	1S/C18H25N/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3/p+1/t15-,17-,18-/m1/s1
AuxInfo	1/1/N:17,18,8,9,10,2,1,11,12,13,3,7,6,4,14,5,15,16,19/F:m/rA:45cCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;s8;s9;;s12;s10;s7s14;s5s11s12s14;s6;;s13s15s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;/rC:.5188,.8993,0;;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;2.0743,1.7953,0;5.033,.5095,0;4.5147,-.3846,0;4.5186,1.4084,0;3.4818,-.38,0;2.0743,1.033,0;1.5521,1.931,0;3.4878,1.4053,0;2.9436,2.2895,0;2.9694,.5112,0;.024,-1.7654,0;2.5917,3.6796,0;2.0743,2.8239,0;.2681,1.3319,0;-.5,-.0008,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.9841,-.5569,0;4.4261,-.8767,0;4.4314,1.9007,0;4.9887,1.5787,0;3.5669,-.8727,0;3.0115,-.5497,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.7381,.9724,0;3.2971,2.6431,0;-.4095,-1.5162,0;.4575,-2.0145,0;-.2251,-2.1989,0;2.1639,3.9383,0;2.8505,4.1075,0;3.0196,3.4209,0;1.6446,3.0795,0;
Duplicates	ChEBI31496_m1_p7;ChEBI135048_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31496_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31496_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31496_m1_p7.sdf