CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194041_t0 (2536608)

Formula C₂₁H₂₆N₂O

MW 322.45

InChIKey LTWYEZOHABPGSX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 4.1131

PSA 32.67

MR 104.888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.47185

PM7_Total_Energy_ev -3598.37295

PM7_Electronic_Energy_ev -30795.55761

PM7_Dipole_Debye 3.41365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.391

PM7_LUMO_Energy_ev 0.113

PM7_COSMO_Area_square_ang 338.12

PM7_COSMO_Volue_cubic_ang 399.94

PM7_Electron_Affinity_ev -0.113

PM7_Ionization_Energy_ev 8.391

PM7_Energy_Gap_ev 8.504

PM7_Global_Hardness_ev 4.252

PM7_Global_Softness_ev 0.23518344308560676

PM7_Chemical_Potential_ev -4.139

PM7_Electronigativity_ev 4.139

PM7_Back_Donation_Energy_ev -1.063

PM7_Electrophilicity_ev 2.01450152869238

OPENEYE_Name 5-(1-adamantyl)-2-(2,4-dimethylphenyl)-4~{H}-pyrazol-3-one

SMILES c1cc(c(cc1C)C)N2C(=O)CC(=N2)C34CC5CC(C3)CC(C5)C4

Canonical_SMILES Cc1ccc(c(c1)C)N1N=C(CC1=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C21H26N2O/c1-13-3-4-18(14(2)5-13)23-20(24)9-19(22-23)21-10-15-6-16(11-21)8-17(7-15)12-21/h3-5,15-17H,6-12H2,1-2H3

InChI_3D 1S/C21H26N2O/c1-13-3-4-18(14(2)5-13)23-20(24)9-19(22-23)21-10-15-6-16(11-21)8-17(7-15)12-21/h3-5,15-17H,6-12H2,1-2H3/t15-,16+,17-,21-

AuxInfo 1/0/N:20,21,1,2,3,10,11,12,9,13,14,15,4,5,16,17,18,6,7,8,19,22,23,24/E:(6,7,8)(10,11,12)(15,16,17)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s7s8;;;;;;;s10s11s13;s10s12s14;s11s12s15;s7s13s14s15;s4;s5;d7;s6s8s22;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:3.9712,.8996,0;3.0148,.5903,0;3.4374,2.5504,0;4.1777,1.8781,0;2.4809,2.2411,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;;-2.9469,3.6319,0;-3.6239,1.6869,0;-2.9155,1.759,0;-1.8825,2.2122,0;-1.3067,2.2691,0;-1.9257,.4276,0;-2.9635,2.5284,0;-2.3213,2.5633,0;-2.9609,.7421,0;-1.2577,1.2604,0;5.1292,2.1857,0;1.7407,2.9135,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;4.3428,.565,0;2.9116,.101,0;3.5427,3.0392,0;.0518,-.4973,0;-.4893,-.1031,0;-3.4154,3.8067,0;-2.6252,4.0146,0;-4.0032,1.3611,0;-3.9852,2.0325,0;-3.3957,1.62,0;-3.2011,2.1693,0;-1.8844,2.7122,0;-1.4037,2.3563,0;-1.2211,2.7617,0;-.8076,2.2382,0;-1.4992,.1666,0;-2.1305,-.0286,0;-3.4348,2.6953,0;-2.014,2.9578,0;-3.2542,.3371,0;4.9753,2.6615,0;5.283,1.71,0;5.6049,2.3396,0;1.4045,2.5434,0;2.0769,3.2836,0;1.3706,3.2496,0;

Duplicates CHEMBL5194041_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194041_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194041_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194041_t0.sdf

Formula	C₂₁H₂₆N₂O
MW	322.45
InChIKey	LTWYEZOHABPGSX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	4.1131
PSA	32.67
MR	104.888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.47185
PM7_Total_Energy_ev	-3598.37295
PM7_Electronic_Energy_ev	-30795.55761
PM7_Dipole_Debye	3.41365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.391
PM7_LUMO_Energy_ev	0.113
PM7_COSMO_Area_square_ang	338.12
PM7_COSMO_Volue_cubic_ang	399.94
PM7_Electron_Affinity_ev	-0.113
PM7_Ionization_Energy_ev	8.391
PM7_Energy_Gap_ev	8.504
PM7_Global_Hardness_ev	4.252
PM7_Global_Softness_ev	0.23518344308560676
PM7_Chemical_Potential_ev	-4.139
PM7_Electronigativity_ev	4.139
PM7_Back_Donation_Energy_ev	-1.063
PM7_Electrophilicity_ev	2.01450152869238
OPENEYE_Name	5-(1-adamantyl)-2-(2,4-dimethylphenyl)-4~{H}-pyrazol-3-one
SMILES	c1cc(c(cc1C)C)N2C(=O)CC(=N2)C34CC5CC(C3)CC(C5)C4
Canonical_SMILES	Cc1ccc(c(c1)C)N1N=C(CC1=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C21H26N2O/c1-13-3-4-18(14(2)5-13)23-20(24)9-19(22-23)21-10-15-6-16(11-21)8-17(7-15)12-21/h3-5,15-17H,6-12H2,1-2H3
InChI_3D	1S/C21H26N2O/c1-13-3-4-18(14(2)5-13)23-20(24)9-19(22-23)21-10-15-6-16(11-21)8-17(7-15)12-21/h3-5,15-17H,6-12H2,1-2H3/t15-,16+,17-,21-
AuxInfo	1/0/N:20,21,1,2,3,10,11,12,9,13,14,15,4,5,16,17,18,6,7,8,19,22,23,24/E:(6,7,8)(10,11,12)(15,16,17)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s7s8;;;;;;;s10s11s13;s10s12s14;s11s12s15;s7s13s14s15;s4;s5;d7;s6s8s22;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:3.9712,.8996,0;3.0148,.5903,0;3.4374,2.5504,0;4.1777,1.8781,0;2.4809,2.2411,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;;-2.9469,3.6319,0;-3.6239,1.6869,0;-2.9155,1.759,0;-1.8825,2.2122,0;-1.3067,2.2691,0;-1.9257,.4276,0;-2.9635,2.5284,0;-2.3213,2.5633,0;-2.9609,.7421,0;-1.2577,1.2604,0;5.1292,2.1857,0;1.7407,2.9135,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;4.3428,.565,0;2.9116,.101,0;3.5427,3.0392,0;.0518,-.4973,0;-.4893,-.1031,0;-3.4154,3.8067,0;-2.6252,4.0146,0;-4.0032,1.3611,0;-3.9852,2.0325,0;-3.3957,1.62,0;-3.2011,2.1693,0;-1.8844,2.7122,0;-1.4037,2.3563,0;-1.2211,2.7617,0;-.8076,2.2382,0;-1.4992,.1666,0;-2.1305,-.0286,0;-3.4348,2.6953,0;-2.014,2.9578,0;-3.2542,.3371,0;4.9753,2.6615,0;5.283,1.71,0;5.6049,2.3396,0;1.4045,2.5434,0;2.0769,3.2836,0;1.3706,3.2496,0;
Duplicates	CHEMBL5194041_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194041_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194041_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194041_t0.sdf