CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193361_s0 (2535847)

Formula C₃₁H₃₅N₃O₃

MW 497.64

InChIKey DTUFWDKGPHIYIX-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 8.55

logP 6.7691

PSA 71

MR 156.448

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.11592

PM7_Total_Energy_ev -5724.61614

PM7_Electronic_Energy_ev -54518.58793

PM7_Dipole_Debye 6.04627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 536.24

PM7_COSMO_Volue_cubic_ang 627.37

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 2.6778044367526745

OPENEYE_Name ~{tert}-butyl ~{N}-[4-[(3~{S})-2-(4-~{tert}-butylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate

SMILES c1ccc(cc1)C2CC(=NN2C(=O)c3ccc(cc3)C(C)(C)C)c4ccc(cc4)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)Nc1ccc(cc1)C1=NN([C@@H](C1)c1ccccc1)C(=O)c1ccc(cc1)C(C)(C)C

InChI 1/C31H35N3O3/c1-30(2,3)24-16-12-23(13-17-24)28(35)34-27(22-10-8-7-9-11-22)20-26(33-34)21-14-18-25(19-15-21)32-29(36)37-31(4,5)6/h7-19,27H,20H2,1-6H3,(H,32,36)/f/h32H

InChI_3D 1S/C31H35N3O3/c1-30(2,3)24-16-12-23(13-17-24)28(35)34-27(22-10-8-7-9-11-22)20-26(33-34)21-14-18-25(19-15-21)32-29(36)37-31(4,5)6/h7-19,27H,20H2,1-6H3,(H,32,36)/t27-/m0/s1

AuxInfo 1/1/N:24,25,26,27,28,29,1,2,3,8,9,6,7,4,5,10,11,12,13,22,14,16,15,17,18,19,23,20,21,30,31,34,32,33,35,36,37/E:(1,2,3)(4,5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d6;s7;d4;s5;s4d5;s6d7;d8s9;s10d11;s12d13;s14;s15;;s19;s16s22;;;;;;;s17s24s25s26;s27s28s29;d19;s20s23s32;s18s21;d20;d21;s21s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s34;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;2.5827,-.7035,0;1.1778,-1.7216,0;-.3661,4.0413,0;-1.2313,2.5374,0;-2.7219,.8275,0;-2.0172,-.758,0;-1.2374,4.5426,0;-2.1026,3.0387,0;3.1725,-1.5174,0;1.7677,-2.5356,0;1.5883,-.8097,0;-.3675,3.0413,0;-1.9056,.241,0;-2.1101,4.0438,0;2.768,-2.4376,0;1.0015,0,0;.4993,2.5426,0;2.947,-4.1604,0;;-.3065,.9518,0;-2.4782,5.4093,0;-3.4756,3.6757,0;-3.8437,5.0412,0;1.1367,-6.0898,0;2.4576,-5.5846,0;.6315,-4.7689,0;-2.9769,4.5425,0;1.5445,-5.1768,0;1.3133,.9518,0;.5008,1.5426,0;3.3548,-3.2473,0;1.3645,3.0439,0;3.5338,-4.9701,0;1.9524,-4.2637,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;2.7859,-.2467,0;.6804,-1.7726,0;.0668,4.2913,0;-1.2299,2.0374,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;-1.2367,5.0426,0;-2.5345,2.7868,0;3.6697,-1.4643,0;1.5624,-2.9915,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-2.0448,5.1599,0;-2.9116,5.6586,0;-2.2289,5.8427,0;-3.0422,3.4264,0;-3.7249,3.2423,0;-3.909,3.925,0;-3.5943,5.4746,0;-4.093,4.6078,0;-4.2771,5.2905,0;1.5932,-6.2937,0;.9328,-6.5463,0;.6801,-5.8859,0;2.2536,-6.0411,0;2.6615,-5.1281,0;2.9141,-5.7885,0;.8354,-4.3124,0;.4275,-5.2254,0;.1749,-4.565,0;3.8522,-3.1957,0;

Duplicates CHEMBL5193361_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193361_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193361_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193361_s0.sdf

Formula	C₃₁H₃₅N₃O₃
MW	497.64
InChIKey	DTUFWDKGPHIYIX-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	8.55
logP	6.7691
PSA	71
MR	156.448
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.11592
PM7_Total_Energy_ev	-5724.61614
PM7_Electronic_Energy_ev	-54518.58793
PM7_Dipole_Debye	6.04627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	536.24
PM7_COSMO_Volue_cubic_ang	627.37
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	2.6778044367526745
OPENEYE_Name	~{tert}-butyl ~{N}-[4-[(3~{S})-2-(4-~{tert}-butylbenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]carbamate
SMILES	c1ccc(cc1)C2CC(=NN2C(=O)c3ccc(cc3)C(C)(C)C)c4ccc(cc4)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)Nc1ccc(cc1)C1=NN([C@@H](C1)c1ccccc1)C(=O)c1ccc(cc1)C(C)(C)C
InChI	1/C31H35N3O3/c1-30(2,3)24-16-12-23(13-17-24)28(35)34-27(22-10-8-7-9-11-22)20-26(33-34)21-14-18-25(19-15-21)32-29(36)37-31(4,5)6/h7-19,27H,20H2,1-6H3,(H,32,36)/f/h32H
InChI_3D	1S/C31H35N3O3/c1-30(2,3)24-16-12-23(13-17-24)28(35)34-27(22-10-8-7-9-11-22)20-26(33-34)21-14-18-25(19-15-21)32-29(36)37-31(4,5)6/h7-19,27H,20H2,1-6H3,(H,32,36)/t27-/m0/s1
AuxInfo	1/1/N:24,25,26,27,28,29,1,2,3,8,9,6,7,4,5,10,11,12,13,22,14,16,15,17,18,19,23,20,21,30,31,34,32,33,35,36,37/E:(1,2,3)(4,5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d6;s7;d4;s5;s4d5;s6d7;d8s9;s10d11;s12d13;s14;s15;;s19;s16s22;;;;;;;s17s24s25s26;s27s28s29;d19;s20s23s32;s18s21;d20;d21;s21s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s34;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;2.5827,-.7035,0;1.1778,-1.7216,0;-.3661,4.0413,0;-1.2313,2.5374,0;-2.7219,.8275,0;-2.0172,-.758,0;-1.2374,4.5426,0;-2.1026,3.0387,0;3.1725,-1.5174,0;1.7677,-2.5356,0;1.5883,-.8097,0;-.3675,3.0413,0;-1.9056,.241,0;-2.1101,4.0438,0;2.768,-2.4376,0;1.0015,0,0;.4993,2.5426,0;2.947,-4.1604,0;;-.3065,.9518,0;-2.4782,5.4093,0;-3.4756,3.6757,0;-3.8437,5.0412,0;1.1367,-6.0898,0;2.4576,-5.5846,0;.6315,-4.7689,0;-2.9769,4.5425,0;1.5445,-5.1768,0;1.3133,.9518,0;.5008,1.5426,0;3.3548,-3.2473,0;1.3645,3.0439,0;3.5338,-4.9701,0;1.9524,-4.2637,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;2.7859,-.2467,0;.6804,-1.7726,0;.0668,4.2913,0;-1.2299,2.0374,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;-1.2367,5.0426,0;-2.5345,2.7868,0;3.6697,-1.4643,0;1.5624,-2.9915,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-2.0448,5.1599,0;-2.9116,5.6586,0;-2.2289,5.8427,0;-3.0422,3.4264,0;-3.7249,3.2423,0;-3.909,3.925,0;-3.5943,5.4746,0;-4.093,4.6078,0;-4.2771,5.2905,0;1.5932,-6.2937,0;.9328,-6.5463,0;.6801,-5.8859,0;2.2536,-6.0411,0;2.6615,-5.1281,0;2.9141,-5.7885,0;.8354,-4.3124,0;.4275,-5.2254,0;.1749,-4.565,0;3.8522,-3.1957,0;
Duplicates	CHEMBL5193361_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193361_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193361_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193361_s0.sdf