CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189737_p0 (2531853)

Formula C₂₈H₄₃N₅O₃

MW 497.68

InChIKey FGAGTVKUPJXOMV-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.7631

PSA 78.96

MR 155.037

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.1017

PM7_Total_Energy_ev -5836.57739

PM7_Electronic_Energy_ev -57565.70799

PM7_Dipole_Debye 2.48018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.956

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 546.68

PM7_COSMO_Volue_cubic_ang 632.15

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 7.956

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -4.17

PM7_Electronigativity_ev 4.17

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 2.296473851030111

OPENEYE_Name ~{N}-[4-[(1-isopropyl-4-piperidyl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2-quinolyl]propanamide

SMILES c1c2c(cc(c1OC)OCCCN3CCCC3)nc(cc2NC4CCN(CC4)C(C)C)NC(=O)CC

Canonical_SMILES CCC(=O)Nc1cc(NC2CCN(CC2)C(C)C)c2c(n1)cc(c(c2)OC)OCCCN1CCCC1

InChI 1/C28H43N5O3/c1-5-28(34)31-27-19-24(29-21-9-14-33(15-10-21)20(2)3)22-17-25(35-4)26(18-23(22)30-27)36-16-8-13-32-11-6-7-12-32/h17-21H,5-16H2,1-4H3,(H2,29,30,31,34)/f/h29,31H

InChI_3D 1S/C28H43N5O3/c1-5-28(34)31-27-19-24(29-21-9-14-33(15-10-21)20(2)3)22-17-25(35-4)26(18-23(22)30-27)36-16-8-13-32-11-6-7-12-32/h17-21H,5-16H2,1-4H3,(H2,29,30,31,34)

AuxInfo 1/1/N:20,21,22,23,24,11,12,25,13,14,15,16,26,17,18,27,1,2,3,28,19,4,5,6,7,8,9,10,32,29,33,30,31,34,35,36/E:(2,3)(6,7)(9,10)(11,12)(14,15)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;d3s4;s1;s2d7;s3;;;s11;;;s11;s12;s13;s14;s13s14;;;;;s10s20;;s25;s25;s21s22;s5d9;s15s16s26;s17s18s28;s6s19;s9s10;d10;s7s23;s8s27;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;s33;/rC:.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;;0,1.0089,0;3.4848,1.0014,0;4.3588,2.4968,0;-5.9115,-.8438,0;-5.4095,-1.7104,0;5.0935,-2.5641,0;3.4604,-3.1499,0;-5.2415,-.1015,0;-4.4296,-1.5031,0;5.4329,-3.5102,0;3.7999,-4.0961,0;4.109,-2.3887,0;2.6321,3.506,0;4.4375,-6.2659,0;6.3201,-5.5905,0;-.8638,-1.5013,0;3.4955,3.0014,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;5.3788,-5.9282,0;2.6125,1.5125,0;-4.3257,-.5039,0;4.7878,-4.281,0;2.5983,-1.5053,0;4.3535,1.4968,0;5.2275,2.9921,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;-6.3159,-1.1379,0;-6.246,-.4721,0;-5.2551,-2.1859,0;-5.8662,-1.914,0;5.0948,-2.0641,0;5.5862,-2.479,0;3.026,-3.3975,0;3.1415,-2.7648,0;-5.6463,.1921,0;-4.9928,.3322,0;-3.9296,-1.5029,0;-4.3775,-2.0004,0;5.8666,-3.2614,0;5.7541,-3.8934,0;3.7956,-4.5961,0;3.3069,-4.1797,0;4.2817,-1.9195,0;2.8844,3.9377,0;2.3798,3.0743,0;2.2005,3.7583,0;4.6064,-6.7365,0;4.2687,-5.7953,0;3.9669,-6.4348,0;6.1512,-5.1199,0;6.4889,-6.0612,0;6.7907,-5.4217,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.7478,3.433,0;3.2432,2.5697,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;5.5476,-6.3989,0;2.1639,-1.7529,0;4.7852,1.2445,0;

Duplicates CHEMBL5189737_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189737_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189737_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189737_p0.sdf

Formula	C₂₈H₄₃N₅O₃
MW	497.68
InChIKey	FGAGTVKUPJXOMV-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.7631
PSA	78.96
MR	155.037
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.1017
PM7_Total_Energy_ev	-5836.57739
PM7_Electronic_Energy_ev	-57565.70799
PM7_Dipole_Debye	2.48018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.956
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	546.68
PM7_COSMO_Volue_cubic_ang	632.15
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	7.956
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-4.17
PM7_Electronigativity_ev	4.17
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	2.296473851030111
OPENEYE_Name	~{N}-[4-[(1-isopropyl-4-piperidyl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2-quinolyl]propanamide
SMILES	c1c2c(cc(c1OC)OCCCN3CCCC3)nc(cc2NC4CCN(CC4)C(C)C)NC(=O)CC
Canonical_SMILES	CCC(=O)Nc1cc(NC2CCN(CC2)C(C)C)c2c(n1)cc(c(c2)OC)OCCCN1CCCC1
InChI	1/C28H43N5O3/c1-5-28(34)31-27-19-24(29-21-9-14-33(15-10-21)20(2)3)22-17-25(35-4)26(18-23(22)30-27)36-16-8-13-32-11-6-7-12-32/h17-21H,5-16H2,1-4H3,(H2,29,30,31,34)/f/h29,31H
InChI_3D	1S/C28H43N5O3/c1-5-28(34)31-27-19-24(29-21-9-14-33(15-10-21)20(2)3)22-17-25(35-4)26(18-23(22)30-27)36-16-8-13-32-11-6-7-12-32/h17-21H,5-16H2,1-4H3,(H2,29,30,31,34)
AuxInfo	1/1/N:20,21,22,23,24,11,12,25,13,14,15,16,26,17,18,27,1,2,3,28,19,4,5,6,7,8,9,10,32,29,33,30,31,34,35,36/E:(2,3)(6,7)(9,10)(11,12)(14,15)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;d3s4;s1;s2d7;s3;;;s11;;;s11;s12;s13;s14;s13s14;;;;;s10s20;;s25;s25;s21s22;s5d9;s15s16s26;s17s18s28;s6s19;s9s10;d10;s7s23;s8s27;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;s33;/rC:.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;;0,1.0089,0;3.4848,1.0014,0;4.3588,2.4968,0;-5.9115,-.8438,0;-5.4095,-1.7104,0;5.0935,-2.5641,0;3.4604,-3.1499,0;-5.2415,-.1015,0;-4.4296,-1.5031,0;5.4329,-3.5102,0;3.7999,-4.0961,0;4.109,-2.3887,0;2.6321,3.506,0;4.4375,-6.2659,0;6.3201,-5.5905,0;-.8638,-1.5013,0;3.4955,3.0014,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;5.3788,-5.9282,0;2.6125,1.5125,0;-4.3257,-.5039,0;4.7878,-4.281,0;2.5983,-1.5053,0;4.3535,1.4968,0;5.2275,2.9921,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;-6.3159,-1.1379,0;-6.246,-.4721,0;-5.2551,-2.1859,0;-5.8662,-1.914,0;5.0948,-2.0641,0;5.5862,-2.479,0;3.026,-3.3975,0;3.1415,-2.7648,0;-5.6463,.1921,0;-4.9928,.3322,0;-3.9296,-1.5029,0;-4.3775,-2.0004,0;5.8666,-3.2614,0;5.7541,-3.8934,0;3.7956,-4.5961,0;3.3069,-4.1797,0;4.2817,-1.9195,0;2.8844,3.9377,0;2.3798,3.0743,0;2.2005,3.7583,0;4.6064,-6.7365,0;4.2687,-5.7953,0;3.9669,-6.4348,0;6.1512,-5.1199,0;6.4889,-6.0612,0;6.7907,-5.4217,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.7478,3.433,0;3.2432,2.5697,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;5.5476,-6.3989,0;2.1639,-1.7529,0;4.7852,1.2445,0;
Duplicates	CHEMBL5189737_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189737_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189737_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189737_p0.sdf