CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188861_p0 (103144)

Formula C₂₃H₂₇N₃

MW 345.49

InChIKey XCMUNUSWRUCQQS-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.98

logP 5.2006

PSA 28.16

MR 114.831

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.40406

PM7_Total_Energy_ev -3747.45245

PM7_Electronic_Energy_ev -31785.84924

PM7_Dipole_Debye 6.64252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.13

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 394.95

PM7_COSMO_Volue_cubic_ang 449.97

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 8.13

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -4.3355

PM7_Electronigativity_ev 4.3355

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 2.4768164777968114

OPENEYE_Name 2-phenyl-~{N}-[3-(1-piperidyl)propyl]quinolin-4-amine

SMILES c1ccc(cc1)c2cc(c3ccccc3n2)NCCCN4CCCCC4

Canonical_SMILES C1CCN(CC1)CCCNc1cc(nc2c1cccc2)c1ccccc1

InChI 1/C23H27N3/c1-3-10-19(11-4-1)22-18-23(20-12-5-6-13-21(20)25-22)24-14-9-17-26-15-7-2-8-16-26/h1,3-6,10-13,18H,2,7-9,14-17H2,(H,24,25)/f/h24H

InChI_3D 1S/C23H27N3/c1-3-10-19(11-4-1)22-18-23(20-12-5-6-13-21(20)25-22)24-14-9-17-26-15-7-2-8-16-26/h1,3-6,10-13,18H,2,7-9,14-17H2,(H,24,25)

AuxInfo 1/1/N:1,16,3,4,2,5,17,18,21,7,8,6,9,23,19,20,22,10,12,11,13,15,14,26,24,25/E:(3,4)(7,8)(10,11)(15,16)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;d10s11;s10s12;;s16;s16;s17;s18;;s21;s21;s13d15;s19s20s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:6.0999,2.4927,0;;6.0974,1.4926,0;5.238,2.9998,0;0,1.0089,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;7.7866,-4.5395,0;6.9193,-5.0372,0;7.7951,-3.5395,0;6.0515,-4.5297,0;6.9274,-3.032,0;4.3248,-2.5149,0;5.188,-3.0197,0;3.4615,-2.0101,0;2.6125,1.5125,0;6.0512,-3.5246,0;2.5983,-1.5053,0;6.5342,2.7404,0;-.4326,-.2506,0;6.5295,1.241,0;5.2414,3.4998,0;-.4338,1.2576,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;.8707,2.0185,0;3.9121,-.2597,0;8.2796,-4.4559,0;7.9555,-5.0101,0;7.2393,-5.4213,0;6.5961,-5.4187,0;7.9692,-3.0707,0;8.2869,-3.63,0;5.8788,-4.9989,0;5.5593,-4.4421,0;6.6097,-2.646,0;7.2517,-2.6514,0;4.0724,-2.9465,0;4.5772,-2.0833,0;5.4404,-2.5881,0;4.9356,-3.4514,0;3.2091,-2.4417,0;3.714,-1.5785,0;2.1639,-1.7529,0;

Duplicates ChEBI188861_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188861_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188861_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188861_p0.sdf

Formula	C₂₃H₂₇N₃
MW	345.49
InChIKey	XCMUNUSWRUCQQS-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.98
logP	5.2006
PSA	28.16
MR	114.831
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.40406
PM7_Total_Energy_ev	-3747.45245
PM7_Electronic_Energy_ev	-31785.84924
PM7_Dipole_Debye	6.64252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.13
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	394.95
PM7_COSMO_Volue_cubic_ang	449.97
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	8.13
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-4.3355
PM7_Electronigativity_ev	4.3355
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	2.4768164777968114
OPENEYE_Name	2-phenyl-~{N}-[3-(1-piperidyl)propyl]quinolin-4-amine
SMILES	c1ccc(cc1)c2cc(c3ccccc3n2)NCCCN4CCCCC4
Canonical_SMILES	C1CCN(CC1)CCCNc1cc(nc2c1cccc2)c1ccccc1
InChI	1/C23H27N3/c1-3-10-19(11-4-1)22-18-23(20-12-5-6-13-21(20)25-22)24-14-9-17-26-15-7-2-8-16-26/h1,3-6,10-13,18H,2,7-9,14-17H2,(H,24,25)/f/h24H
InChI_3D	1S/C23H27N3/c1-3-10-19(11-4-1)22-18-23(20-12-5-6-13-21(20)25-22)24-14-9-17-26-15-7-2-8-16-26/h1,3-6,10-13,18H,2,7-9,14-17H2,(H,24,25)
AuxInfo	1/1/N:1,16,3,4,2,5,17,18,21,7,8,6,9,23,19,20,22,10,12,11,13,15,14,26,24,25/E:(3,4)(7,8)(10,11)(15,16)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;d10s11;s10s12;;s16;s16;s17;s18;;s21;s21;s13d15;s19s20s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:6.0999,2.4927,0;;6.0974,1.4926,0;5.238,2.9998,0;0,1.0089,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;7.7866,-4.5395,0;6.9193,-5.0372,0;7.7951,-3.5395,0;6.0515,-4.5297,0;6.9274,-3.032,0;4.3248,-2.5149,0;5.188,-3.0197,0;3.4615,-2.0101,0;2.6125,1.5125,0;6.0512,-3.5246,0;2.5983,-1.5053,0;6.5342,2.7404,0;-.4326,-.2506,0;6.5295,1.241,0;5.2414,3.4998,0;-.4338,1.2576,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;.8707,2.0185,0;3.9121,-.2597,0;8.2796,-4.4559,0;7.9555,-5.0101,0;7.2393,-5.4213,0;6.5961,-5.4187,0;7.9692,-3.0707,0;8.2869,-3.63,0;5.8788,-4.9989,0;5.5593,-4.4421,0;6.6097,-2.646,0;7.2517,-2.6514,0;4.0724,-2.9465,0;4.5772,-2.0833,0;5.4404,-2.5881,0;4.9356,-3.4514,0;3.2091,-2.4417,0;3.714,-1.5785,0;2.1639,-1.7529,0;
Duplicates	ChEBI188861_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188861_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188861_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188861_p0.sdf