CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197133 (2539986)

Formula C₂₁H₂₂N₂O₂

MW 334.42

InChIKey STJULRYSHHELNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 2.8272

PSA 40.62

MR 104.107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.55164

PM7_Total_Energy_ev -3838.46438

PM7_Electronic_Energy_ev -30646.97757

PM7_Dipole_Debye 5.40026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.308

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 356.37

PM7_COSMO_Volue_cubic_ang 419.89

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 9.308

PM7_Energy_Gap_ev 9.033

PM7_Global_Hardness_ev 4.5165

PM7_Global_Softness_ev 0.2214103841470165

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -1.129125

PM7_Electrophilicity_ev 2.541622080150559

OPENEYE_Name 7-benzoyl-2-benzyl-2,7-diazaspiro[3.5]nonan-3-one

SMILES c1ccc(cc1)C(=O)N2CCC3(C(=O)N(C3)Cc4ccccc4)CC2

Canonical_SMILES O=C(c1ccccc1)N1CCC2(CC1)CN(C2=O)Cc1ccccc1

InChI 1/C21H22N2O2/c24-19(18-9-5-2-6-10-18)22-13-11-21(12-14-22)16-23(20(21)25)15-17-7-3-1-4-8-17/h1-10H,11-16H2

InChI_3D 1S/C21H22N2O2/c24-19(18-9-5-2-6-10-18)22-13-11-21(12-14-22)16-23(20(21)25)15-17-7-3-1-4-8-17/h1-10H,11-16H2

AuxInfo 1/0/N:2,1,5,6,3,4,9,10,7,8,15,16,17,18,21,19,12,11,14,13,20,23,22,25,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;;;s15;s16;;s13s15s16s19;s12;s13s19s21;s14s17s18;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;/rC:-2.8848,3.2526,0;7.4436,-.0001,0;-1.8847,3.2569,0;-3.3861,2.3873,0;6.9461,-.8676,0;6.9461,.8674,0;-1.3809,2.387,0;-2.8823,1.5174,0;5.9409,-.8676,0;5.9409,.8674,0;-1.8771,1.5129,0;5.4332,-.0001,0;2.7223,-.711,0;-1,-.0014,0;1.5112,-.866,0;1.5112,.8716,0;.5056,-.866,0;.5056,.8716,0;2.7223,.7111,0;2.0111,0,0;4.4332,0,0;3.4332,0,0;;2.7224,-1.711,0;-1.4988,-.8681,0;-3.1354,3.6852,0;7.9436,-.0002,0;-1.636,3.6906,0;-3.8861,2.3873,0;7.1967,-1.3003,0;7.1968,1.3,0;-.8809,2.3892,0;-3.1329,1.0848,0;5.6921,-1.3013,0;5.6922,1.3012,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;2.3688,1.0647,0;3.0759,1.0646,0;4.4332,-.5,0;4.4332,.5,0;

Duplicates CHEMBL5197133

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197133.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197133.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197133.sdf

Formula	C₂₁H₂₂N₂O₂
MW	334.42
InChIKey	STJULRYSHHELNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	2.8272
PSA	40.62
MR	104.107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.55164
PM7_Total_Energy_ev	-3838.46438
PM7_Electronic_Energy_ev	-30646.97757
PM7_Dipole_Debye	5.40026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.308
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	356.37
PM7_COSMO_Volue_cubic_ang	419.89
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	9.308
PM7_Energy_Gap_ev	9.033
PM7_Global_Hardness_ev	4.5165
PM7_Global_Softness_ev	0.2214103841470165
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-1.129125
PM7_Electrophilicity_ev	2.541622080150559
OPENEYE_Name	7-benzoyl-2-benzyl-2,7-diazaspiro[3.5]nonan-3-one
SMILES	c1ccc(cc1)C(=O)N2CCC3(C(=O)N(C3)Cc4ccccc4)CC2
Canonical_SMILES	O=C(c1ccccc1)N1CCC2(CC1)CN(C2=O)Cc1ccccc1
InChI	1/C21H22N2O2/c24-19(18-9-5-2-6-10-18)22-13-11-21(12-14-22)16-23(20(21)25)15-17-7-3-1-4-8-17/h1-10H,11-16H2
InChI_3D	1S/C21H22N2O2/c24-19(18-9-5-2-6-10-18)22-13-11-21(12-14-22)16-23(20(21)25)15-17-7-3-1-4-8-17/h1-10H,11-16H2
AuxInfo	1/0/N:2,1,5,6,3,4,9,10,7,8,15,16,17,18,21,19,12,11,14,13,20,23,22,25,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;;;s15;s16;;s13s15s16s19;s12;s13s19s21;s14s17s18;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;/rC:-2.8848,3.2526,0;7.4436,-.0001,0;-1.8847,3.2569,0;-3.3861,2.3873,0;6.9461,-.8676,0;6.9461,.8674,0;-1.3809,2.387,0;-2.8823,1.5174,0;5.9409,-.8676,0;5.9409,.8674,0;-1.8771,1.5129,0;5.4332,-.0001,0;2.7223,-.711,0;-1,-.0014,0;1.5112,-.866,0;1.5112,.8716,0;.5056,-.866,0;.5056,.8716,0;2.7223,.7111,0;2.0111,0,0;4.4332,0,0;3.4332,0,0;;2.7224,-1.711,0;-1.4988,-.8681,0;-3.1354,3.6852,0;7.9436,-.0002,0;-1.636,3.6906,0;-3.8861,2.3873,0;7.1967,-1.3003,0;7.1968,1.3,0;-.8809,2.3892,0;-3.1329,1.0848,0;5.6921,-1.3013,0;5.6922,1.3012,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;2.3688,1.0647,0;3.0759,1.0646,0;4.4332,-.5,0;4.4332,.5,0;
Duplicates	CHEMBL5197133
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197133.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197133.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197133.sdf