CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188880_p0 (103160)

Formula C₂₂H₂₅N₃

MW 331.46

InChIKey SGXGHCIPPADGCD-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 53

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 4.49

logP 4.8105

PSA 28.16

MR 110.024

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.64259

PM7_Total_Energy_ev -3597.47604

PM7_Electronic_Energy_ev -29202.17161

PM7_Dipole_Debye 5.58365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.271

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 382.04

PM7_COSMO_Volue_cubic_ang 420.84

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.271

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -4.457

PM7_Electronigativity_ev 4.457

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 2.6042014944939695

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

SMILES c1ccc(cc1)c2cc(c3ccccc3n2)NCCN4CCCCC4

Canonical_SMILES C1CCN(CC1)CCNc1cc(nc2c1cccc2)c1ccccc1

InChI 1/C22H25N3/c1-3-9-18(10-4-1)21-17-22(19-11-5-6-12-20(19)24-21)23-13-16-25-14-7-2-8-15-25/h1,3-6,9-12,17H,2,7-8,13-16H2,(H,23,24)/f/h23H

InChI_3D 1S/C22H25N3/c1-3-9-18(10-4-1)21-17-22(19-11-5-6-12-20(19)24-21)23-13-16-25-14-7-2-8-15-25/h1,3-6,9-12,17H,2,7-8,13-16H2,(H,23,24)

AuxInfo 1/1/N:1,16,3,4,2,5,17,18,7,8,6,9,22,19,20,21,10,12,11,13,15,14,25,23,24/E:(3,4)(7,8)(9,10)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;d10s11;s10s12;;s16;s16;s17;s18;;s21;s13d15;s19s20s21;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/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;6.9234,-4.0346,0;6.056,-4.5323,0;6.9319,-3.0346,0;5.1883,-4.0249,0;6.0642,-2.5272,0;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;7.4164,-3.951,0;7.0923,-4.5053,0;6.376,-4.9165,0;5.7329,-4.9139,0;7.106,-2.5659,0;7.4236,-3.1252,0;5.0156,-4.4941,0;4.6961,-3.9373,0;5.7465,-2.1411,0;6.3885,-2.1466,0;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 ChEBI188880_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188880_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188880_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188880_p0.sdf

Formula	C₂₂H₂₅N₃
MW	331.46
InChIKey	SGXGHCIPPADGCD-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	53
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	4.49
logP	4.8105
PSA	28.16
MR	110.024
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.64259
PM7_Total_Energy_ev	-3597.47604
PM7_Electronic_Energy_ev	-29202.17161
PM7_Dipole_Debye	5.58365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.271
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	382.04
PM7_COSMO_Volue_cubic_ang	420.84
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.271
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-4.457
PM7_Electronigativity_ev	4.457
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	2.6042014944939695
OPENEYE_Name	2-phenyl-~{N}-[2-(1-piperidyl)ethyl]quinolin-4-amine
SMILES	c1ccc(cc1)c2cc(c3ccccc3n2)NCCN4CCCCC4
Canonical_SMILES	C1CCN(CC1)CCNc1cc(nc2c1cccc2)c1ccccc1
InChI	1/C22H25N3/c1-3-9-18(10-4-1)21-17-22(19-11-5-6-12-20(19)24-21)23-13-16-25-14-7-2-8-15-25/h1,3-6,9-12,17H,2,7-8,13-16H2,(H,23,24)/f/h23H
InChI_3D	1S/C22H25N3/c1-3-9-18(10-4-1)21-17-22(19-11-5-6-12-20(19)24-21)23-13-16-25-14-7-2-8-15-25/h1,3-6,9-12,17H,2,7-8,13-16H2,(H,23,24)
AuxInfo	1/1/N:1,16,3,4,2,5,17,18,7,8,6,9,22,19,20,21,10,12,11,13,15,14,25,23,24/E:(3,4)(7,8)(9,10)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;d10s11;s10s12;;s16;s16;s17;s18;;s21;s13d15;s19s20s21;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/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;6.9234,-4.0346,0;6.056,-4.5323,0;6.9319,-3.0346,0;5.1883,-4.0249,0;6.0642,-2.5272,0;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;7.4164,-3.951,0;7.0923,-4.5053,0;6.376,-4.9165,0;5.7329,-4.9139,0;7.106,-2.5659,0;7.4236,-3.1252,0;5.0156,-4.4941,0;4.6961,-3.9373,0;5.7465,-2.1411,0;6.3885,-2.1466,0;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	ChEBI188880_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188880_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188880_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188880_p0.sdf