CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191712 (2534043)

Formula C₂₅H₂₇N₅O

MW 413.52

InChIKey HJMXHLVMJBQPES-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.69

logP 5.1734

PSA 75.07

MR 125.237

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.77734

PM7_Total_Energy_ev -4659.42882

PM7_Electronic_Energy_ev -40879.15229

PM7_Dipole_Debye 1.8182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 453.92

PM7_COSMO_Volue_cubic_ang 518.14

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -4.534

PM7_Electronigativity_ev 4.534

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 2.619413353720693

OPENEYE_Name 3-~{tert}-butyl-~{N}-[(~{E})-1~{H}-indol-6-ylmethyleneamino]-1-(m-tolylmethyl)pyrazole-5-carboxamide

SMILES c1cc(cc(c1)Cn2c(cc(n2)C(C)(C)C)C(=O)NN=Cc3ccc4cc[nH]c4c3)C

Canonical_SMILES Cc1cccc(c1)Cn1nc(cc1C(=O)N/N=C/c1ccc2c(c1)[nH]cc2)C(C)(C)C

InChI 1/C25H27N5O/c1-17-6-5-7-19(12-17)16-30-22(14-23(29-30)25(2,3)4)24(31)28-27-15-18-8-9-20-10-11-26-21(20)13-18/h5-15,26H,16H2,1-4H3,(H,28,31)/f/h28H

InChI_3D 1S/C25H27N5O/c1-17-6-5-7-19(12-17)16-30-22(14-23(29-30)25(2,3)4)24(31)28-27-15-18-8-9-20-10-11-26-21(20)13-18/h5-15,26H,16H2,1-4H3,(H,28,31)/b27-15+

AuxInfo 1/1/N:20,21,22,23,1,4,5,3,2,6,10,8,7,9,18,24,13,12,14,11,15,16,17,19,25,28,27,30,26,29,31/E:(2,3,4)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;d6;s2s6;s3d7;s4d8;d5s8;s7d11;d9;s9;s12;s16;s13;;;;s14;s17s21s22s23;d17;w18;s10s15;s16s24s26;s19s27;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s30;/rC:-4.8955,-3.6586,0;.868,-.4978,0;;-5.8465,-3.9679,0;-4.6896,-2.6747,0;2.6938,-.3125,0;.868,1.5138,0;-6.3878,-2.3194,0;-4.2182,1.3645,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-6.5937,-3.3033,0;-5.4347,-2.0001,0;1.736,1.0058,0;-4.1118,.3687,0;-5.1972,1.5681,0;-1.5181,1.8763,0;-3.2443,-.1288,0;-7.5433,-3.6166,0;-6.8241,2.7579,0;-4.9981,3.5738,0;-6.319,4.0789,0;-5.2299,-1.0213,0;-5.9111,3.1659,0;-5.6988,.7026,0;-2.3827,1.3738,0;2.6938,1.3169,0;-5.025,-.0425,0;-2.3797,.3738,0;-3.2413,-1.1288,0;-4.5233,-3.9926,0;.8677,-.9978,0;-.4327,-.2506,0;-5.9489,-4.4573,0;-4.2141,-2.5201,0;2.8483,-.788,0;.868,2.0138,0;-6.7614,-1.9871,0;-3.8476,1.7002,0;3.7858,.5023,0;-1.5196,2.3763,0;-7.7,-3.1418,0;-7.3866,-4.0915,0;-8.0181,-3.7733,0;-6.6201,2.3014,0;-7.0281,3.2144,0;-7.2806,2.5539,0;-5.2021,4.0303,0;-4.5416,3.7778,0;-4.7941,3.1173,0;-6.7755,3.8749,0;-5.8625,4.2828,0;-6.523,4.5354,0;-4.7405,-1.1237,0;-5.7193,-.9189,0;2.8483,1.7924,0;-1.946,.125,0;

Duplicates CHEMBL5191712

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191712.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191712.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191712.sdf

Formula	C₂₅H₂₇N₅O
MW	413.52
InChIKey	HJMXHLVMJBQPES-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.69
logP	5.1734
PSA	75.07
MR	125.237
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.77734
PM7_Total_Energy_ev	-4659.42882
PM7_Electronic_Energy_ev	-40879.15229
PM7_Dipole_Debye	1.8182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	453.92
PM7_COSMO_Volue_cubic_ang	518.14
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-4.534
PM7_Electronigativity_ev	4.534
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	2.619413353720693
OPENEYE_Name	3-~{tert}-butyl-~{N}-[(~{E})-1~{H}-indol-6-ylmethyleneamino]-1-(m-tolylmethyl)pyrazole-5-carboxamide
SMILES	c1cc(cc(c1)Cn2c(cc(n2)C(C)(C)C)C(=O)NN=Cc3ccc4cc[nH]c4c3)C
Canonical_SMILES	Cc1cccc(c1)Cn1nc(cc1C(=O)N/N=C/c1ccc2c(c1)[nH]cc2)C(C)(C)C
InChI	1/C25H27N5O/c1-17-6-5-7-19(12-17)16-30-22(14-23(29-30)25(2,3)4)24(31)28-27-15-18-8-9-20-10-11-26-21(20)13-18/h5-15,26H,16H2,1-4H3,(H,28,31)/f/h28H
InChI_3D	1S/C25H27N5O/c1-17-6-5-7-19(12-17)16-30-22(14-23(29-30)25(2,3)4)24(31)28-27-15-18-8-9-20-10-11-26-21(20)13-18/h5-15,26H,16H2,1-4H3,(H,28,31)/b27-15+
AuxInfo	1/1/N:20,21,22,23,1,4,5,3,2,6,10,8,7,9,18,24,13,12,14,11,15,16,17,19,25,28,27,30,26,29,31/E:(2,3,4)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;d6;s2s6;s3d7;s4d8;d5s8;s7d11;d9;s9;s12;s16;s13;;;;s14;s17s21s22s23;d17;w18;s10s15;s16s24s26;s19s27;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s30;/rC:-4.8955,-3.6586,0;.868,-.4978,0;;-5.8465,-3.9679,0;-4.6896,-2.6747,0;2.6938,-.3125,0;.868,1.5138,0;-6.3878,-2.3194,0;-4.2182,1.3645,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-6.5937,-3.3033,0;-5.4347,-2.0001,0;1.736,1.0058,0;-4.1118,.3687,0;-5.1972,1.5681,0;-1.5181,1.8763,0;-3.2443,-.1288,0;-7.5433,-3.6166,0;-6.8241,2.7579,0;-4.9981,3.5738,0;-6.319,4.0789,0;-5.2299,-1.0213,0;-5.9111,3.1659,0;-5.6988,.7026,0;-2.3827,1.3738,0;2.6938,1.3169,0;-5.025,-.0425,0;-2.3797,.3738,0;-3.2413,-1.1288,0;-4.5233,-3.9926,0;.8677,-.9978,0;-.4327,-.2506,0;-5.9489,-4.4573,0;-4.2141,-2.5201,0;2.8483,-.788,0;.868,2.0138,0;-6.7614,-1.9871,0;-3.8476,1.7002,0;3.7858,.5023,0;-1.5196,2.3763,0;-7.7,-3.1418,0;-7.3866,-4.0915,0;-8.0181,-3.7733,0;-6.6201,2.3014,0;-7.0281,3.2144,0;-7.2806,2.5539,0;-5.2021,4.0303,0;-4.5416,3.7778,0;-4.7941,3.1173,0;-6.7755,3.8749,0;-5.8625,4.2828,0;-6.523,4.5354,0;-4.7405,-1.1237,0;-5.7193,-.9189,0;2.8483,1.7924,0;-1.946,.125,0;
Duplicates	CHEMBL5191712
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191712.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191712.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191712.sdf