CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188581_p7 (102886)

Formula C₂₅H₃₀N

MW 344.52

InChIKey IOOXWFRUWSYPQB-JSUNWHSYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

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 1

XLogP3 0

XLogP 7.08

logP 4.6847

PSA 4.44

MR 113.378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.25837

PM7_Total_Energy_ev -3655.3216

PM7_Electronic_Energy_ev -34074.41127

PM7_Dipole_Debye 7.87224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.818

PM7_LUMO_Energy_ev -3.807

PM7_COSMO_Area_square_ang 363.37

PM7_COSMO_Volue_cubic_ang 493.2

PM7_Electron_Affinity_ev 3.807

PM7_Ionization_Energy_ev 11.818

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -7.8125

PM7_Electronigativity_ev 7.8125

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 7.618918518287355

OPENEYE_Name dibenzyl(5-phenylpentyl)ammonium

SMILES c1ccc(cc1)CCCCC[NH+](Cc2ccccc2)Cc3ccccc3

Canonical_SMILES c1ccc(cc1)CCCCC[NH+](Cc1ccccc1)Cc1ccccc1

InChI 1/C25H29N/c1-5-13-23(14-6-1)15-11-4-12-20-26(21-24-16-7-2-8-17-24)22-25-18-9-3-10-19-25/h1-3,5-10,13-14,16-19H,4,11-12,15,20-22H2/p+1/fC25H30N/h26H/q+1

InChI_3D 1S/C25H29N/c1-5-13-23(14-6-1)15-11-4-12-20-26(21-24-16-7-2-8-17-24)22-25-18-9-3-10-19-25/h1-3,5-10,13-14,16-19H,4,11-12,15,20-22H2/p+1

AuxInfo 1/1/N:1,2,3,23,4,5,6,7,8,9,22,24,10,11,19,12,13,14,15,25,20,21,16,17,18,26/E:(2,3)(5,6)(7,8,9,10)(13,14)(16,17,18,19)(21,22)(24,25)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;s17;s18;s19;s22;s23;s24;s20s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:;4.0104,8.0104,0;0,12.0208,0;-.8675,.4975,0;.8675,.4975,0;3.5129,8.8779,0;3.5129,7.1429,0;-.8675,11.5233,0;.8675,11.5233,0;-.8675,1.5027,0;.8675,1.5027,0;2.5077,8.8779,0;2.5077,7.1429,0;-.8675,10.5181,0;.8675,10.5181,0;0,2.0104,0;2,8.0104,0;0,10.0104,0;0,3.0104,0;1,8.0104,0;0,9.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;0,8.0104,0;0,-.5,0;4.5104,8.0104,0;0,12.5208,0;-1.3001,.2469,0;1.3001,.2469,0;3.7635,9.3105,0;3.7635,6.7103,0;-1.3001,11.7739,0;1.3001,11.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.259,9.3116,0;2.259,6.7092,0;-1.3012,10.2694,0;1.3012,10.2694,0;-.5,3.0104,0;.5,3.0104,0;1,8.5104,0;1,7.5104,0;-.5,9.0104,0;.5,9.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,8.0104,0;

Duplicates ChEBI188581_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188581_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188581_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188581_p7.sdf

Formula	C₂₅H₃₀N
MW	344.52
InChIKey	IOOXWFRUWSYPQB-JSUNWHSYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
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	1
XLogP3	0
XLogP	7.08
logP	4.6847
PSA	4.44
MR	113.378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.25837
PM7_Total_Energy_ev	-3655.3216
PM7_Electronic_Energy_ev	-34074.41127
PM7_Dipole_Debye	7.87224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.818
PM7_LUMO_Energy_ev	-3.807
PM7_COSMO_Area_square_ang	363.37
PM7_COSMO_Volue_cubic_ang	493.2
PM7_Electron_Affinity_ev	3.807
PM7_Ionization_Energy_ev	11.818
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-7.8125
PM7_Electronigativity_ev	7.8125
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	7.618918518287355
OPENEYE_Name	dibenzyl(5-phenylpentyl)ammonium
SMILES	c1ccc(cc1)CCCCC[NH+](Cc2ccccc2)Cc3ccccc3
Canonical_SMILES	c1ccc(cc1)CCCCC[NH+](Cc1ccccc1)Cc1ccccc1
InChI	1/C25H29N/c1-5-13-23(14-6-1)15-11-4-12-20-26(21-24-16-7-2-8-17-24)22-25-18-9-3-10-19-25/h1-3,5-10,13-14,16-19H,4,11-12,15,20-22H2/p+1/fC25H30N/h26H/q+1
InChI_3D	1S/C25H29N/c1-5-13-23(14-6-1)15-11-4-12-20-26(21-24-16-7-2-8-17-24)22-25-18-9-3-10-19-25/h1-3,5-10,13-14,16-19H,4,11-12,15,20-22H2/p+1
AuxInfo	1/1/N:1,2,3,23,4,5,6,7,8,9,22,24,10,11,19,12,13,14,15,25,20,21,16,17,18,26/E:(2,3)(5,6)(7,8,9,10)(13,14)(16,17,18,19)(21,22)(24,25)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;s17;s18;s19;s22;s23;s24;s20s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:;4.0104,8.0104,0;0,12.0208,0;-.8675,.4975,0;.8675,.4975,0;3.5129,8.8779,0;3.5129,7.1429,0;-.8675,11.5233,0;.8675,11.5233,0;-.8675,1.5027,0;.8675,1.5027,0;2.5077,8.8779,0;2.5077,7.1429,0;-.8675,10.5181,0;.8675,10.5181,0;0,2.0104,0;2,8.0104,0;0,10.0104,0;0,3.0104,0;1,8.0104,0;0,9.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;0,8.0104,0;0,-.5,0;4.5104,8.0104,0;0,12.5208,0;-1.3001,.2469,0;1.3001,.2469,0;3.7635,9.3105,0;3.7635,6.7103,0;-1.3001,11.7739,0;1.3001,11.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.259,9.3116,0;2.259,6.7092,0;-1.3012,10.2694,0;1.3012,10.2694,0;-.5,3.0104,0;.5,3.0104,0;1,8.5104,0;1,7.5104,0;-.5,9.0104,0;.5,9.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,8.0104,0;
Duplicates	ChEBI188581_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188581_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188581_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188581_p7.sdf