CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100214_t1 (239)

Formula C₂₄H₃₁N₃O₃

MW 409.53

InChIKey RANIOIWBSOZYOW-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 5.2676

PSA 76.24

MR 120.968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.72732

PM7_Total_Energy_ev -4810.08399

PM7_Electronic_Energy_ev -44721.51066

PM7_Dipole_Debye 4.07563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.64

PM7_LUMO_Energy_ev -0.24

PM7_COSMO_Area_square_ang 415.06

PM7_COSMO_Volue_cubic_ang 531.38

PM7_Electron_Affinity_ev 0.24

PM7_Ionization_Energy_ev 7.64

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -3.94

PM7_Electronigativity_ev 3.94

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 2.097783783783784

OPENEYE_Name ethyl 4-[[4-[(4-~{tert}-butylphenyl)methoxy]-1~{H}-indazol-3-yl]amino]butanoate

SMILES c1cc2c(c(c1)OCc3ccc(cc3)C(C)(C)C)c(n[nH]2)NCCCC(=O)OCC

Canonical_SMILES CCOC(=O)CCCNc1n[nH]c2c1c(ccc2)OCc1ccc(cc1)C(C)(C)C

InChI 1/C24H31N3O3/c1-5-29-21(28)10-7-15-25-23-22-19(26-27-23)8-6-9-20(22)30-16-17-11-13-18(14-12-17)24(2,3)4/h6,8-9,11-14H,5,7,10,15-16H2,1-4H3,(H2,25,26,27)/f/h25-26H

InChI_3D 1S/C24H31N3O3/c1-5-29-21(28)10-7-15-25-23-22-19(26-27-23)8-6-9-20(22)30-16-17-11-13-18(14-12-17)24(2,3)4/h6,8-9,11-14H,5,7,10,15-16H2,1-4H3,(H2,25,26,27)

AuxInfo 1/1/N:15,16,17,18,23,1,21,6,7,20,2,3,4,5,22,19,9,10,11,12,14,8,13,24,27,25,26,28,30,29/E:(2,3,4)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s8;;;;;;s9;s14;s20;s21;s15;s10s16s17s18;s11;d13s25;s13s22;d14;s12s19;s14s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;/rC:0,1.0058,0;-.8628,-3.497,0;-1.7295,-1.9939,0;-1.7337,-3.9991,0;-2.6003,-2.496,0;.868,1.5137,0;;1.736,-.0013,0;-.8652,-2.4969,0;-2.6068,-3.5011,0;1.736,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;6.9153,-2.0955,0;9.5408,-1.7683,0;-3.6233,-5.2416,0;-4.6224,-3.509,0;-4.9891,-4.8748,0;.0011,-1.9974,0;5.9372,-1.8875,0;4.959,-1.6796,0;3.9809,-1.4716,0;8.5626,-1.5604,0;-4.1228,-4.3753,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;7.2243,-3.0466,0;.8674,-1.4979,0;7.5845,-1.3524,0;-.4337,1.2545,0;-.4296,-3.7466,0;-1.7285,-1.4939,0;-1.7325,-4.4991,0;-3.0324,-2.2445,0;.868,2.0137,0;-.4327,-.2506,0;9.6447,-1.2792,0;10.0298,-1.8723,0;9.4368,-2.2574,0;-3.1902,-4.9918,0;-4.0565,-5.4913,0;-3.3736,-5.6747,0;-5.0555,-3.7587,0;-4.1892,-3.2592,0;-4.8721,-3.0758,0;-4.7394,-5.308,0;-5.2389,-4.4416,0;-5.4223,-5.1246,0;-.2486,-1.5643,0;.2509,-2.4306,0;5.8332,-2.3766,0;6.0412,-1.3985,0;4.8551,-2.1687,0;5.063,-1.1905,0;3.8769,-1.9607,0;4.0849,-.9826,0;8.4586,-2.0494,0;8.6666,-1.0713,0;2.8483,1.7923,0;2.6682,-1.6352,0;

Duplicates CHEMBL100214_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100214_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100214_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100214_t1.sdf

Formula	C₂₄H₃₁N₃O₃
MW	409.53
InChIKey	RANIOIWBSOZYOW-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	5.2676
PSA	76.24
MR	120.968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.72732
PM7_Total_Energy_ev	-4810.08399
PM7_Electronic_Energy_ev	-44721.51066
PM7_Dipole_Debye	4.07563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.64
PM7_LUMO_Energy_ev	-0.24
PM7_COSMO_Area_square_ang	415.06
PM7_COSMO_Volue_cubic_ang	531.38
PM7_Electron_Affinity_ev	0.24
PM7_Ionization_Energy_ev	7.64
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-3.94
PM7_Electronigativity_ev	3.94
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	2.097783783783784
OPENEYE_Name	ethyl 4-[[4-[(4-~{tert}-butylphenyl)methoxy]-1~{H}-indazol-3-yl]amino]butanoate
SMILES	c1cc2c(c(c1)OCc3ccc(cc3)C(C)(C)C)c(n[nH]2)NCCCC(=O)OCC
Canonical_SMILES	CCOC(=O)CCCNc1n[nH]c2c1c(ccc2)OCc1ccc(cc1)C(C)(C)C
InChI	1/C24H31N3O3/c1-5-29-21(28)10-7-15-25-23-22-19(26-27-23)8-6-9-20(22)30-16-17-11-13-18(14-12-17)24(2,3)4/h6,8-9,11-14H,5,7,10,15-16H2,1-4H3,(H2,25,26,27)/f/h25-26H
InChI_3D	1S/C24H31N3O3/c1-5-29-21(28)10-7-15-25-23-22-19(26-27-23)8-6-9-20(22)30-16-17-11-13-18(14-12-17)24(2,3)4/h6,8-9,11-14H,5,7,10,15-16H2,1-4H3,(H2,25,26,27)
AuxInfo	1/1/N:15,16,17,18,23,1,21,6,7,20,2,3,4,5,22,19,9,10,11,12,14,8,13,24,27,25,26,28,30,29/E:(2,3,4)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s8;;;;;;s9;s14;s20;s21;s15;s10s16s17s18;s11;d13s25;s13s22;d14;s12s19;s14s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;/rC:0,1.0058,0;-.8628,-3.497,0;-1.7295,-1.9939,0;-1.7337,-3.9991,0;-2.6003,-2.496,0;.868,1.5137,0;;1.736,-.0013,0;-.8652,-2.4969,0;-2.6068,-3.5011,0;1.736,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;6.9153,-2.0955,0;9.5408,-1.7683,0;-3.6233,-5.2416,0;-4.6224,-3.509,0;-4.9891,-4.8748,0;.0011,-1.9974,0;5.9372,-1.8875,0;4.959,-1.6796,0;3.9809,-1.4716,0;8.5626,-1.5604,0;-4.1228,-4.3753,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;7.2243,-3.0466,0;.8674,-1.4979,0;7.5845,-1.3524,0;-.4337,1.2545,0;-.4296,-3.7466,0;-1.7285,-1.4939,0;-1.7325,-4.4991,0;-3.0324,-2.2445,0;.868,2.0137,0;-.4327,-.2506,0;9.6447,-1.2792,0;10.0298,-1.8723,0;9.4368,-2.2574,0;-3.1902,-4.9918,0;-4.0565,-5.4913,0;-3.3736,-5.6747,0;-5.0555,-3.7587,0;-4.1892,-3.2592,0;-4.8721,-3.0758,0;-4.7394,-5.308,0;-5.2389,-4.4416,0;-5.4223,-5.1246,0;-.2486,-1.5643,0;.2509,-2.4306,0;5.8332,-2.3766,0;6.0412,-1.3985,0;4.8551,-2.1687,0;5.063,-1.1905,0;3.8769,-1.9607,0;4.0849,-.9826,0;8.4586,-2.0494,0;8.6666,-1.0713,0;2.8483,1.7923,0;2.6682,-1.6352,0;
Duplicates	CHEMBL100214_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100214_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100214_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100214_t1.sdf