CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188548_p0 (102853)

Formula C₂₁H₂₃N₃

MW 317.43

InChIKey OFJOGASATYCYAV-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 3

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

logP 4.4204

PSA 28.16

MR 105.217

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.30131

PM7_Total_Energy_ev -3447.41369

PM7_Electronic_Energy_ev -27227.32273

PM7_Dipole_Debye 5.54871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.275

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 367.28

PM7_COSMO_Volue_cubic_ang 401.89

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.275

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 2.607024901703801

OPENEYE_Name 2-phenyl-~{N}-(2-pyrrolidin-1-ylethyl)quinolin-4-amine

SMILES c1ccc(cc1)c2cc(c3ccccc3n2)NCCN4CCCC4

Canonical_SMILES c1ccc(cc1)c1cc(NCCN2CCCC2)c2c(n1)cccc2

InChI 1/C21H23N3/c1-2-8-17(9-3-1)20-16-21(18-10-4-5-11-19(18)23-20)22-12-15-24-13-6-7-14-24/h1-5,8-11,16H,6-7,12-15H2,(H,22,23)/f/h22H

InChI_3D 1S/C21H23N3/c1-2-8-17(9-3-1)20-16-21(18-10-4-5-11-19(18)23-20)22-12-15-24-13-6-7-14-24/h1-5,8-11,16H,6-7,12-15H2,(H,22,23)

AuxInfo 1/1/N:1,3,4,2,5,16,17,7,8,6,9,21,18,19,20,10,12,11,13,15,14,24,22,23/E:(2,3)(6,7)(8,9)(13,14)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;d10s11;s10s12;;s16;s16;s17;;s20;s13d15;s18s19s20;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/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;6.2649,-4.2324,0;6.7718,-3.3687,0;5.2889,-4.015,0;6.1088,-2.618,0;4.3248,-2.5149,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.188,-3.0197,0;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;6.7201,-4.4394,0;6.1062,-4.7066,0;7.1096,-3,0;7.174,-3.6658,0;5.2328,-4.5119,0;4.7889,-4.0122,0;5.8623,-2.183,0;6.5159,-2.3277,0;4.5772,-2.0833,0;4.0724,-2.9465,0;3.2091,-2.4417,0;3.714,-1.5785,0;2.1639,-1.7529,0;

Duplicates ChEBI188548_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188548_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188548_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188548_p0.sdf

Formula	C₂₁H₂₃N₃
MW	317.43
InChIKey	OFJOGASATYCYAV-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	3
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
logP	4.4204
PSA	28.16
MR	105.217
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.30131
PM7_Total_Energy_ev	-3447.41369
PM7_Electronic_Energy_ev	-27227.32273
PM7_Dipole_Debye	5.54871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.275
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	367.28
PM7_COSMO_Volue_cubic_ang	401.89
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.275
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	2.607024901703801
OPENEYE_Name	2-phenyl-~{N}-(2-pyrrolidin-1-ylethyl)quinolin-4-amine
SMILES	c1ccc(cc1)c2cc(c3ccccc3n2)NCCN4CCCC4
Canonical_SMILES	c1ccc(cc1)c1cc(NCCN2CCCC2)c2c(n1)cccc2
InChI	1/C21H23N3/c1-2-8-17(9-3-1)20-16-21(18-10-4-5-11-19(18)23-20)22-12-15-24-13-6-7-14-24/h1-5,8-11,16H,6-7,12-15H2,(H,22,23)/f/h22H
InChI_3D	1S/C21H23N3/c1-2-8-17(9-3-1)20-16-21(18-10-4-5-11-19(18)23-20)22-12-15-24-13-6-7-14-24/h1-5,8-11,16H,6-7,12-15H2,(H,22,23)
AuxInfo	1/1/N:1,3,4,2,5,16,17,7,8,6,9,21,18,19,20,10,12,11,13,15,14,24,22,23/E:(2,3)(6,7)(8,9)(13,14)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;d10s11;s10s12;;s16;s16;s17;;s20;s13d15;s18s19s20;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/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;6.2649,-4.2324,0;6.7718,-3.3687,0;5.2889,-4.015,0;6.1088,-2.618,0;4.3248,-2.5149,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.188,-3.0197,0;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;6.7201,-4.4394,0;6.1062,-4.7066,0;7.1096,-3,0;7.174,-3.6658,0;5.2328,-4.5119,0;4.7889,-4.0122,0;5.8623,-2.183,0;6.5159,-2.3277,0;4.5772,-2.0833,0;4.0724,-2.9465,0;3.2091,-2.4417,0;3.714,-1.5785,0;2.1639,-1.7529,0;
Duplicates	ChEBI188548_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188548_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188548_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188548_p0.sdf