CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187684 (2529608)

Formula C₂₂H₂₄N₂O₂

MW 348.44

InChIKey ZNPARSHRXHULRI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

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 3.03

logP 3.2173

PSA 40.62

MR 108.914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.26799

PM7_Total_Energy_ev -3989.3266

PM7_Electronic_Energy_ev -33492.12017

PM7_Dipole_Debye 6.3852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -0.154

PM7_COSMO_Area_square_ang 363.28

PM7_COSMO_Volue_cubic_ang 438.34

PM7_Electron_Affinity_ev 0.154

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 8.902

PM7_Global_Hardness_ev 4.451

PM7_Global_Softness_ev 0.2246686137946529

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -1.11275

PM7_Electrophilicity_ev 2.382164120422377

OPENEYE_Name 8-benzoyl-2-benzyl-2,8-diazaspiro[4.5]decan-1-one

SMILES c1ccc(cc1)C(=O)N2CCC3(C(=O)N(CC3)Cc4ccccc4)CC2

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

InChI 1/C22H24N2O2/c25-20(19-9-5-2-6-10-19)23-14-11-22(12-15-23)13-16-24(21(22)26)17-18-7-3-1-4-8-18/h1-10H,11-17H2

InChI_3D 1S/C22H24N2O2/c25-20(19-9-5-2-6-10-19)23-14-11-22(12-15-23)13-16-24(21(22)26)17-18-7-3-1-4-8-18/h1-10H,11-17H2

AuxInfo 1/0/N:2,1,5,6,3,4,9,10,7,8,16,17,15,19,20,18,22,12,11,14,13,21,24,23,26,25/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;;;;s15;s16;s17;s13s15s16s17;s12;s13s18s22;s14s19s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;/rC:-2.8847,3.2526,0;6.8312,-2.8426,0;-1.8847,3.2569,0;-3.3861,2.3873,0;5.9209,-3.2566,0;6.9337,-1.8479,0;-1.3809,2.387,0;-2.8822,1.5175,0;5.1047,-2.6698,0;6.1175,-1.2611,0;-1.8771,1.5129,0;5.1989,-1.6691,0;2.617,-.8182,0;-1,-.0014,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;3.57,.5074,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;4.3869,-1.0853,0;3.575,-.5016,0;;2.3128,-1.7708,0;-1.4988,-.8681,0;-3.1353,3.6852,0;7.2372,-3.1345,0;-1.636,3.6906,0;-3.8861,2.3873,0;5.8718,-3.7542,0;7.3897,-1.6429,0;-.8809,2.3892,0;-3.1329,1.0848,0;4.6496,-2.8768,0;6.1687,-.7637,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;3.6715,.997,0;4.0675,.4576,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.0951,-1.4913,0;4.6788,-.6794,0;

Duplicates CHEMBL5187684

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187684.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187684.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187684.sdf

Formula	C₂₂H₂₄N₂O₂
MW	348.44
InChIKey	ZNPARSHRXHULRI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
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	3.03
logP	3.2173
PSA	40.62
MR	108.914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.26799
PM7_Total_Energy_ev	-3989.3266
PM7_Electronic_Energy_ev	-33492.12017
PM7_Dipole_Debye	6.3852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-0.154
PM7_COSMO_Area_square_ang	363.28
PM7_COSMO_Volue_cubic_ang	438.34
PM7_Electron_Affinity_ev	0.154
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	8.902
PM7_Global_Hardness_ev	4.451
PM7_Global_Softness_ev	0.2246686137946529
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-1.11275
PM7_Electrophilicity_ev	2.382164120422377
OPENEYE_Name	8-benzoyl-2-benzyl-2,8-diazaspiro[4.5]decan-1-one
SMILES	c1ccc(cc1)C(=O)N2CCC3(C(=O)N(CC3)Cc4ccccc4)CC2
Canonical_SMILES	O=C(c1ccccc1)N1CCC2(CC1)CCN(C2=O)Cc1ccccc1
InChI	1/C22H24N2O2/c25-20(19-9-5-2-6-10-19)23-14-11-22(12-15-23)13-16-24(21(22)26)17-18-7-3-1-4-8-18/h1-10H,11-17H2
InChI_3D	1S/C22H24N2O2/c25-20(19-9-5-2-6-10-19)23-14-11-22(12-15-23)13-16-24(21(22)26)17-18-7-3-1-4-8-18/h1-10H,11-17H2
AuxInfo	1/0/N:2,1,5,6,3,4,9,10,7,8,16,17,15,19,20,18,22,12,11,14,13,21,24,23,26,25/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;;;;s15;s16;s17;s13s15s16s17;s12;s13s18s22;s14s19s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;/rC:-2.8847,3.2526,0;6.8312,-2.8426,0;-1.8847,3.2569,0;-3.3861,2.3873,0;5.9209,-3.2566,0;6.9337,-1.8479,0;-1.3809,2.387,0;-2.8822,1.5175,0;5.1047,-2.6698,0;6.1175,-1.2611,0;-1.8771,1.5129,0;5.1989,-1.6691,0;2.617,-.8182,0;-1,-.0014,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;3.57,.5074,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;4.3869,-1.0853,0;3.575,-.5016,0;;2.3128,-1.7708,0;-1.4988,-.8681,0;-3.1353,3.6852,0;7.2372,-3.1345,0;-1.636,3.6906,0;-3.8861,2.3873,0;5.8718,-3.7542,0;7.3897,-1.6429,0;-.8809,2.3892,0;-3.1329,1.0848,0;4.6496,-2.8768,0;6.1687,-.7637,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;3.6715,.997,0;4.0675,.4576,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.0951,-1.4913,0;4.6788,-.6794,0;
Duplicates	CHEMBL5187684
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187684.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187684.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187684.sdf