CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188581_p0 (102885)

Formula C₂₅H₂₉N

MW 343.51

InChIKey IOOXWFRUWSYPQB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.08

logP 6.1018

PSA 3.24

MR 112.12

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.9846

PM7_Total_Energy_ev -3647.6608

PM7_Electronic_Energy_ev -33243.18451

PM7_Dipole_Debye 1.96314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev 0.324

PM7_COSMO_Area_square_ang 370.44

PM7_COSMO_Volue_cubic_ang 488.72

PM7_Electron_Affinity_ev -0.324

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 9.008

PM7_Global_Hardness_ev 4.504

PM7_Global_Softness_ev 0.22202486678507993

PM7_Chemical_Potential_ev -4.18

PM7_Electronigativity_ev 4.18

PM7_Back_Donation_Energy_ev -1.126

PM7_Electrophilicity_ev 1.9396536412078154

OPENEYE_Name ~{N},~{N}-dibenzyl-5-phenyl-pentan-1-amine

SMILES c1ccc(cc1)CCCCCN(Cc2ccccc2)Cc3ccccc3

Canonical_SMILES c1ccc(cc1)CCCCCN(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

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

AuxInfo 1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-3.4731,10.0156,0;3.4731,10.0156,0;-.8675,.4975,0;.8675,.4975,0;-2.6085,10.5181,0;-3.476,9.0156,0;3.476,9.0156,0;2.6085,10.5181,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,10.0155,0;-2.6055,8.513,0;2.6055,8.513,0;1.738,10.0155,0;0,2.0104,0;-1.7321,9.0104,0;1.7321,9.0104,0;0,3.0104,0;-.866,8.5104,0;.866,8.5104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;0,8.0104,0;0,-.5,0;-3.9061,10.2656,0;3.9061,10.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,11.0181,0;-3.9094,8.7662,0;3.9094,8.7662,0;2.6092,11.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,10.2668,0;-2.607,8.013,0;2.607,8.013,0;1.3057,10.2668,0;-.5,3.0104,0;.5,3.0104,0;-.616,8.9434,0;-1.116,8.0774,0;1.116,8.0774,0;.616,8.9434,0;-.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;

Duplicates ChEBI188581_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188581_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188581_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188581_p0.sdf

Formula	C₂₅H₂₉N
MW	343.51
InChIKey	IOOXWFRUWSYPQB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.08
logP	6.1018
PSA	3.24
MR	112.12
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.9846
PM7_Total_Energy_ev	-3647.6608
PM7_Electronic_Energy_ev	-33243.18451
PM7_Dipole_Debye	1.96314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	0.324
PM7_COSMO_Area_square_ang	370.44
PM7_COSMO_Volue_cubic_ang	488.72
PM7_Electron_Affinity_ev	-0.324
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	9.008
PM7_Global_Hardness_ev	4.504
PM7_Global_Softness_ev	0.22202486678507993
PM7_Chemical_Potential_ev	-4.18
PM7_Electronigativity_ev	4.18
PM7_Back_Donation_Energy_ev	-1.126
PM7_Electrophilicity_ev	1.9396536412078154
OPENEYE_Name	~{N},~{N}-dibenzyl-5-phenyl-pentan-1-amine
SMILES	c1ccc(cc1)CCCCCN(Cc2ccccc2)Cc3ccccc3
Canonical_SMILES	c1ccc(cc1)CCCCCN(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
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
AuxInfo	1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-3.4731,10.0156,0;3.4731,10.0156,0;-.8675,.4975,0;.8675,.4975,0;-2.6085,10.5181,0;-3.476,9.0156,0;3.476,9.0156,0;2.6085,10.5181,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,10.0155,0;-2.6055,8.513,0;2.6055,8.513,0;1.738,10.0155,0;0,2.0104,0;-1.7321,9.0104,0;1.7321,9.0104,0;0,3.0104,0;-.866,8.5104,0;.866,8.5104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;0,8.0104,0;0,-.5,0;-3.9061,10.2656,0;3.9061,10.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,11.0181,0;-3.9094,8.7662,0;3.9094,8.7662,0;2.6092,11.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,10.2668,0;-2.607,8.013,0;2.607,8.013,0;1.3057,10.2668,0;-.5,3.0104,0;.5,3.0104,0;-.616,8.9434,0;-1.116,8.0774,0;1.116,8.0774,0;.616,8.9434,0;-.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;
Duplicates	ChEBI188581_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188581_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188581_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188581_p0.sdf