CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193469_p7 (2535967)

Formula C₂₅H₃₂N₃O

MW 390.55

InChIKey KUPDSQQYKDYAGG-HAWVBMOVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.1906

PSA 61.67

MR 120.948

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.48618

PM7_Total_Energy_ev -4350.5678

PM7_Electronic_Energy_ev -36912.50494

PM7_Dipole_Debye 31.45198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.483

PM7_LUMO_Energy_ev -3.905

PM7_COSMO_Area_square_ang 459.3

PM7_COSMO_Volue_cubic_ang 518.69

PM7_Electron_Affinity_ev 3.905

PM7_Ionization_Energy_ev 10.483

PM7_Energy_Gap_ev 6.578

PM7_Global_Hardness_ev 3.289

PM7_Global_Softness_ev 0.30404378230465184

PM7_Chemical_Potential_ev -7.194

PM7_Electronigativity_ev 7.194

PM7_Back_Donation_Energy_ev -0.82225

PM7_Electrophilicity_ev 7.867685618729097

OPENEYE_Name [4-[[[2,5-dimethyl-1-(4-phenylbutyl)pyrrole-3-carbonyl]amino]methyl]phenyl]methylammonium

SMILES c1ccc(cc1)CCCCn2c(cc(c2C)C(=O)NCc3ccc(cc3)C[NH3+])C

Canonical_SMILES [NH3+]Cc1ccc(cc1)CNC(=O)c1cc(n(c1C)CCCCc1ccccc1)C

InChI 1/C25H31N3O/c1-19-16-24(25(29)27-18-23-13-11-22(17-26)12-14-23)20(2)28(19)15-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,11-14,16H,6-7,10,15,17-18,26H2,1-2H3,(H,27,29)/p+1/fC25H32N3O/h26-27H/q+1

InChI_3D 1S/C25H31N3O/c1-19-16-24(25(29)27-18-23-13-11-22(17-26)12-14-23)20(2)28(19)15-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,11-14,16H,6-7,10,15,17-18,26H2,1-2H3,(H,27,29)/p+1

AuxInfo 1/1/N:18,19,1,2,3,23,24,4,5,20,6,7,8,9,25,10,21,22,15,16,12,13,14,11,17,27,28,26,29/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s10;d4s5;s6d7;s8d9;d10;d11;s11;s15;s16;s12;s13;s14;s20;s23;s24;s15s16s25;s21;s17s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s27;/rC:.4901,8.553,0;1.3583,8.0568,0;-.3767,8.0542,0;1.3599,7.0516,0;-.3751,7.049,0;3.9443,-4.0582,0;2.5394,-5.0763,0;3.3544,-3.2443,0;1.9496,-4.2624,0;;1.0015,0,0;.4932,6.5426,0;3.5338,-4.9701,0;2.3541,-3.3422,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;.4947,5.5426,0;4.1206,-5.7798,0;1.7673,-2.5325,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;4.7074,-6.5896,0;1.1805,-1.7228,0;2.583,-.7064,0;.4893,9.053,0;1.7906,8.3081,0;-.8097,8.3041,0;1.794,6.8036,0;-.8085,6.7996,0;4.4417,-4.0073,0;2.3362,-5.5331,0;3.5597,-2.7883,0;1.4524,-4.3155,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.9947,5.5434,0;-.0053,5.5418,0;3.7158,-6.0732,0;4.5255,-5.4864,0;2.1721,-2.2391,0;1.3624,-2.8259,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;4.3026,-6.883,0;5.1123,-6.2961,0;.6831,-1.7744,0;5.0008,-6.9944,0;

Duplicates CHEMBL5193469_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193469_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193469_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193469_p7.sdf

Formula	C₂₅H₃₂N₃O
MW	390.55
InChIKey	KUPDSQQYKDYAGG-HAWVBMOVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.1906
PSA	61.67
MR	120.948
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.48618
PM7_Total_Energy_ev	-4350.5678
PM7_Electronic_Energy_ev	-36912.50494
PM7_Dipole_Debye	31.45198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.483
PM7_LUMO_Energy_ev	-3.905
PM7_COSMO_Area_square_ang	459.3
PM7_COSMO_Volue_cubic_ang	518.69
PM7_Electron_Affinity_ev	3.905
PM7_Ionization_Energy_ev	10.483
PM7_Energy_Gap_ev	6.578
PM7_Global_Hardness_ev	3.289
PM7_Global_Softness_ev	0.30404378230465184
PM7_Chemical_Potential_ev	-7.194
PM7_Electronigativity_ev	7.194
PM7_Back_Donation_Energy_ev	-0.82225
PM7_Electrophilicity_ev	7.867685618729097
OPENEYE_Name	[4-[[[2,5-dimethyl-1-(4-phenylbutyl)pyrrole-3-carbonyl]amino]methyl]phenyl]methylammonium
SMILES	c1ccc(cc1)CCCCn2c(cc(c2C)C(=O)NCc3ccc(cc3)C[NH3+])C
Canonical_SMILES	[NH3+]Cc1ccc(cc1)CNC(=O)c1cc(n(c1C)CCCCc1ccccc1)C
InChI	1/C25H31N3O/c1-19-16-24(25(29)27-18-23-13-11-22(17-26)12-14-23)20(2)28(19)15-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,11-14,16H,6-7,10,15,17-18,26H2,1-2H3,(H,27,29)/p+1/fC25H32N3O/h26-27H/q+1
InChI_3D	1S/C25H31N3O/c1-19-16-24(25(29)27-18-23-13-11-22(17-26)12-14-23)20(2)28(19)15-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,11-14,16H,6-7,10,15,17-18,26H2,1-2H3,(H,27,29)/p+1
AuxInfo	1/1/N:18,19,1,2,3,23,24,4,5,20,6,7,8,9,25,10,21,22,15,16,12,13,14,11,17,27,28,26,29/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s10;d4s5;s6d7;s8d9;d10;d11;s11;s15;s16;s12;s13;s14;s20;s23;s24;s15s16s25;s21;s17s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s27;/rC:.4901,8.553,0;1.3583,8.0568,0;-.3767,8.0542,0;1.3599,7.0516,0;-.3751,7.049,0;3.9443,-4.0582,0;2.5394,-5.0763,0;3.3544,-3.2443,0;1.9496,-4.2624,0;;1.0015,0,0;.4932,6.5426,0;3.5338,-4.9701,0;2.3541,-3.3422,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;.4947,5.5426,0;4.1206,-5.7798,0;1.7673,-2.5325,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;4.7074,-6.5896,0;1.1805,-1.7228,0;2.583,-.7064,0;.4893,9.053,0;1.7906,8.3081,0;-.8097,8.3041,0;1.794,6.8036,0;-.8085,6.7996,0;4.4417,-4.0073,0;2.3362,-5.5331,0;3.5597,-2.7883,0;1.4524,-4.3155,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.9947,5.5434,0;-.0053,5.5418,0;3.7158,-6.0732,0;4.5255,-5.4864,0;2.1721,-2.2391,0;1.3624,-2.8259,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;4.3026,-6.883,0;5.1123,-6.2961,0;.6831,-1.7744,0;5.0008,-6.9944,0;
Duplicates	CHEMBL5193469_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193469_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193469_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193469_p7.sdf