CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193469_p0 (2535966)

Formula C₂₅H₃₁N₃O

MW 389.54

InChIKey KUPDSQQYKDYAGG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 5.6077

PSA 60.05

MR 119.691

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.3835

PM7_Total_Energy_ev -4343.49933

PM7_Electronic_Energy_ev -36095.6843

PM7_Dipole_Debye 5.17863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 462.21

PM7_COSMO_Volue_cubic_ang 513.79

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -4.402

PM7_Electronigativity_ev 4.402

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 2.289955566060033

OPENEYE_Name ~{N}-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-(4-phenylbutyl)pyrrole-3-carboxamide

SMILES c1ccc(cc1)CCCCn2c(cc(c2C)C(=O)NCc3ccc(cc3)CN)C

Canonical_SMILES NCc1ccc(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)/f/h27H

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)

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:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.5035,-7.0461,0;5.2047,-6.5379,0;.6831,-1.7744,0;

Duplicates CHEMBL5193469_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193469_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193469_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193469_p0.sdf

Formula	C₂₅H₃₁N₃O
MW	389.54
InChIKey	KUPDSQQYKDYAGG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	5.6077
PSA	60.05
MR	119.691
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.3835
PM7_Total_Energy_ev	-4343.49933
PM7_Electronic_Energy_ev	-36095.6843
PM7_Dipole_Debye	5.17863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	462.21
PM7_COSMO_Volue_cubic_ang	513.79
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-4.402
PM7_Electronigativity_ev	4.402
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	2.289955566060033
OPENEYE_Name	~{N}-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-(4-phenylbutyl)pyrrole-3-carboxamide
SMILES	c1ccc(cc1)CCCCn2c(cc(c2C)C(=O)NCc3ccc(cc3)CN)C
Canonical_SMILES	NCc1ccc(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)/f/h27H
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)
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:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.5035,-7.0461,0;5.2047,-6.5379,0;.6831,-1.7744,0;
Duplicates	CHEMBL5193469_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193469_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193469_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193469_p0.sdf