CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191120_t0 (2533404)

Formula C₂₄H₃₀N₄O₃S

MW 454.59

InChIKey CTHVGIDCWWSEMS-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 5.5067

PSA 103.54

MR 128.036

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.11307

PM7_Total_Energy_ev -5159.48562

PM7_Electronic_Energy_ev -43305.78118

PM7_Dipole_Debye 9.75321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.854

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 480.83

PM7_COSMO_Volue_cubic_ang 554.02

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 7.854

PM7_Energy_Gap_ev 6.752

PM7_Global_Hardness_ev 3.376

PM7_Global_Softness_ev 0.2962085308056872

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -0.844

PM7_Electrophilicity_ev 2.969858412322275

OPENEYE_Name ~{N}-[[4-(diethylamino)phenyl]methyl]-5-(4-isopropylsulfonylphenyl)-1~{H}-pyrazole-3-carboxamide

SMILES c1cc(ccc1c2cc(n[nH]2)C(=O)NCc3ccc(cc3)N(CC)CC)S(=O)(=O)C(C)C

Canonical_SMILES CCN(c1ccc(cc1)CNC(=O)c1n[nH]c(c1)c1ccc(cc1)S(=O)(=O)C(C)C)CC

InChI 1/C24H30N4O3S/c1-5-28(6-2)20-11-7-18(8-12-20)16-25-24(29)23-15-22(26-27-23)19-9-13-21(14-10-19)32(30,31)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,25,29)(H,26,27)/f/h25-26H

InChI_3D 1S/C24H30N4O3S/c1-5-28(6-2)20-11-7-18(8-12-20)16-25-24(29)23-15-22(26-27-23)19-9-13-21(14-10-19)32(30,31)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,25,29)(H,26,27)

AuxInfo 1/1/N:17,18,19,20,22,23,3,4,1,2,5,6,7,8,9,21,24,11,10,12,13,14,15,16,27,26,25,28,29,30,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(30,31)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;s15;;;;;s11;s17;s18;s19s20;d15;s14s25;s16s21;s12s22s23;d16;;;s13s24d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;-5.3573,.7681,0;-4.8218,2.4184,0;-6.3134,1.0783,0;-5.7779,2.7286,0;3.1725,-1.5174,0;1.7677,-2.5356,0;;1.5883,-.8097,0;-4.6163,1.4397,0;-6.5286,2.0602,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;-8.9655,1.0299,0;-7.8964,4.3249,0;3.1319,-4.6439,0;4.7514,-3.4702,0;-2.9517,.8996,0;-8.2226,1.6994,0;-7.6881,3.3469,0;3.9416,-4.057,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;-7.4798,2.3688,0;-1.466,2.2385,0;4.1646,-2.6605,0;2.5451,-3.8341,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;-5.2524,.2792,0;-4.4499,2.7526,0;-6.6838,.7425,0;-5.8806,3.218,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-.2944,-.4041,0;-8.6308,.6585,0;-9.3002,1.4014,0;-9.3369,.6952,0;-8.3854,4.2208,0;-7.4074,4.4291,0;-8.0005,4.814,0;3.4253,-5.0487,0;2.8385,-4.239,0;2.7271,-4.9373,0;4.458,-3.0654,0;5.0448,-3.8751,0;5.1562,-3.1768,0;-2.7974,1.3752,0;-3.106,.424,0;-8.5573,2.0708,0;-7.8879,1.3279,0;-7.199,3.451,0;-8.1771,3.2427,0;4.235,-4.4619,0;1.789,1.1056,0;-1.8964,.102,0;

Duplicates CHEMBL5191120_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191120_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191120_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191120_t0.sdf

Formula	C₂₄H₃₀N₄O₃S
MW	454.59
InChIKey	CTHVGIDCWWSEMS-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	5.5067
PSA	103.54
MR	128.036
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.11307
PM7_Total_Energy_ev	-5159.48562
PM7_Electronic_Energy_ev	-43305.78118
PM7_Dipole_Debye	9.75321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.854
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	480.83
PM7_COSMO_Volue_cubic_ang	554.02
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	7.854
PM7_Energy_Gap_ev	6.752
PM7_Global_Hardness_ev	3.376
PM7_Global_Softness_ev	0.2962085308056872
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-0.844
PM7_Electrophilicity_ev	2.969858412322275
OPENEYE_Name	~{N}-[[4-(diethylamino)phenyl]methyl]-5-(4-isopropylsulfonylphenyl)-1~{H}-pyrazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(n[nH]2)C(=O)NCc3ccc(cc3)N(CC)CC)S(=O)(=O)C(C)C
Canonical_SMILES	CCN(c1ccc(cc1)CNC(=O)c1n[nH]c(c1)c1ccc(cc1)S(=O)(=O)C(C)C)CC
InChI	1/C24H30N4O3S/c1-5-28(6-2)20-11-7-18(8-12-20)16-25-24(29)23-15-22(26-27-23)19-9-13-21(14-10-19)32(30,31)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,25,29)(H,26,27)/f/h25-26H
InChI_3D	1S/C24H30N4O3S/c1-5-28(6-2)20-11-7-18(8-12-20)16-25-24(29)23-15-22(26-27-23)19-9-13-21(14-10-19)32(30,31)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,25,29)(H,26,27)
AuxInfo	1/1/N:17,18,19,20,22,23,3,4,1,2,5,6,7,8,9,21,24,11,10,12,13,14,15,16,27,26,25,28,29,30,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(30,31)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;s15;;;;;s11;s17;s18;s19s20;d15;s14s25;s16s21;s12s22s23;d16;;;s13s24d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;-5.3573,.7681,0;-4.8218,2.4184,0;-6.3134,1.0783,0;-5.7779,2.7286,0;3.1725,-1.5174,0;1.7677,-2.5356,0;;1.5883,-.8097,0;-4.6163,1.4397,0;-6.5286,2.0602,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;-8.9655,1.0299,0;-7.8964,4.3249,0;3.1319,-4.6439,0;4.7514,-3.4702,0;-2.9517,.8996,0;-8.2226,1.6994,0;-7.6881,3.3469,0;3.9416,-4.057,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;-7.4798,2.3688,0;-1.466,2.2385,0;4.1646,-2.6605,0;2.5451,-3.8341,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;-5.2524,.2792,0;-4.4499,2.7526,0;-6.6838,.7425,0;-5.8806,3.218,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-.2944,-.4041,0;-8.6308,.6585,0;-9.3002,1.4014,0;-9.3369,.6952,0;-8.3854,4.2208,0;-7.4074,4.4291,0;-8.0005,4.814,0;3.4253,-5.0487,0;2.8385,-4.239,0;2.7271,-4.9373,0;4.458,-3.0654,0;5.0448,-3.8751,0;5.1562,-3.1768,0;-2.7974,1.3752,0;-3.106,.424,0;-8.5573,2.0708,0;-7.8879,1.3279,0;-7.199,3.451,0;-8.1771,3.2427,0;4.235,-4.4619,0;1.789,1.1056,0;-1.8964,.102,0;
Duplicates	CHEMBL5191120_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191120_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191120_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191120_t0.sdf