CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194439_p0 (2537048)

Formula C₂₅H₂₆N₄O₂

MW 414.51

InChIKey LEFWOFCETUSMFZ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 5.2881

PSA 86.08

MR 120.767

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.74769

PM7_Total_Energy_ev -4756.02681

PM7_Electronic_Energy_ev -39529.98479

PM7_Dipole_Debye 5.47282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 455.81

PM7_COSMO_Volue_cubic_ang 512.52

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 2.94651052258978

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

SMILES c1ccc(cc1)c2nc(co2)Cn3c(cc(c3C)C(=O)NCc4ccc(cc4)CN)C

Canonical_SMILES NCc1ccc(cc1)CNC(=O)c1cc(n(c1C)Cc1coc(n1)c1ccccc1)C

InChI 1/C25H26N4O2/c1-17-12-23(24(30)27-14-20-10-8-19(13-26)9-11-20)18(2)29(17)15-22-16-31-25(28-22)21-6-4-3-5-7-21/h3-12,16H,13-15,26H2,1-2H3,(H,27,30)/f/h27H

InChI_3D 1S/C25H26N4O2/c1-17-12-23(24(30)27-14-20-10-8-19(13-26)9-11-20)18(2)29(17)15-22-16-31-25(28-22)21-6-4-3-5-7-21/h3-12,16H,13-15,26H2,1-2H3,(H,27,30)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,23,24,25,11,17,18,14,15,12,16,13,20,19,28,29,26,27,30,31/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s10;s6d7;s8d9;d11;d10;d13;s12;s13;s17;s18;s14;s15;s16;s16d19;s17s18s25;s23;s20s24;d20;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s28;s29;/rC:2.7619,7.5241,0;3.1727,6.6124,0;1.7675,7.63,0;2.5831,5.7982,0;1.1779,6.8159,0;3.9443,-4.0582,0;2.5394,-5.0763,0;3.3544,-3.2443,0;1.9496,-4.2624,0;;-.3114,4.1302,0;1.5827,5.8959,0;1.0015,0,0;3.5338,-4.9701,0;2.3541,-3.3422,0;.4977,3.5426,0;-.3065,.9518,0;1.3133,.9518,0;.9961,5.086,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;4.1206,-5.7798,0;1.7673,-2.5325,0;.4993,2.5426,0;1.3062,4.1335,0;.5008,1.5426,0;4.7074,-6.5896,0;1.1805,-1.7228,0;2.583,-.7064,0;-.0083,5.0835,0;3.0552,7.9291,0;3.6701,6.5616,0;1.5641,8.0868,0;2.7885,5.3424,0;.6807,6.8689,0;4.4417,-4.0073,0;2.3362,-5.5331,0;3.5597,-2.7883,0;1.4524,-4.3155,0;-.2944,-.4041,0;-.7864,3.9742,0;-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;3.7158,-6.0732,0;4.5255,-5.4864,0;2.1721,-2.2391,0;1.3624,-2.8259,0;.9993,2.5434,0;-.0007,2.5418,0;4.5035,-7.0461,0;5.2047,-6.5379,0;.6831,-1.7744,0;

Duplicates CHEMBL5194439_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194439_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194439_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194439_p0.sdf

Formula	C₂₅H₂₆N₄O₂
MW	414.51
InChIKey	LEFWOFCETUSMFZ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	5.2881
PSA	86.08
MR	120.767
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.74769
PM7_Total_Energy_ev	-4756.02681
PM7_Electronic_Energy_ev	-39529.98479
PM7_Dipole_Debye	5.47282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	455.81
PM7_COSMO_Volue_cubic_ang	512.52
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	2.94651052258978
OPENEYE_Name	~{N}-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(2-phenyloxazol-4-yl)methyl]pyrrole-3-carboxamide
SMILES	c1ccc(cc1)c2nc(co2)Cn3c(cc(c3C)C(=O)NCc4ccc(cc4)CN)C
Canonical_SMILES	NCc1ccc(cc1)CNC(=O)c1cc(n(c1C)Cc1coc(n1)c1ccccc1)C
InChI	1/C25H26N4O2/c1-17-12-23(24(30)27-14-20-10-8-19(13-26)9-11-20)18(2)29(17)15-22-16-31-25(28-22)21-6-4-3-5-7-21/h3-12,16H,13-15,26H2,1-2H3,(H,27,30)/f/h27H
InChI_3D	1S/C25H26N4O2/c1-17-12-23(24(30)27-14-20-10-8-19(13-26)9-11-20)18(2)29(17)15-22-16-31-25(28-22)21-6-4-3-5-7-21/h3-12,16H,13-15,26H2,1-2H3,(H,27,30)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,23,24,25,11,17,18,14,15,12,16,13,20,19,28,29,26,27,30,31/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s10;s6d7;s8d9;d11;d10;d13;s12;s13;s17;s18;s14;s15;s16;s16d19;s17s18s25;s23;s20s24;d20;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;s28;s29;/rC:2.7619,7.5241,0;3.1727,6.6124,0;1.7675,7.63,0;2.5831,5.7982,0;1.1779,6.8159,0;3.9443,-4.0582,0;2.5394,-5.0763,0;3.3544,-3.2443,0;1.9496,-4.2624,0;;-.3114,4.1302,0;1.5827,5.8959,0;1.0015,0,0;3.5338,-4.9701,0;2.3541,-3.3422,0;.4977,3.5426,0;-.3065,.9518,0;1.3133,.9518,0;.9961,5.086,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;4.1206,-5.7798,0;1.7673,-2.5325,0;.4993,2.5426,0;1.3062,4.1335,0;.5008,1.5426,0;4.7074,-6.5896,0;1.1805,-1.7228,0;2.583,-.7064,0;-.0083,5.0835,0;3.0552,7.9291,0;3.6701,6.5616,0;1.5641,8.0868,0;2.7885,5.3424,0;.6807,6.8689,0;4.4417,-4.0073,0;2.3362,-5.5331,0;3.5597,-2.7883,0;1.4524,-4.3155,0;-.2944,-.4041,0;-.7864,3.9742,0;-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;3.7158,-6.0732,0;4.5255,-5.4864,0;2.1721,-2.2391,0;1.3624,-2.8259,0;.9993,2.5434,0;-.0007,2.5418,0;4.5035,-7.0461,0;5.2047,-6.5379,0;.6831,-1.7744,0;
Duplicates	CHEMBL5194439_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194439_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194439_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194439_p0.sdf