CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186973_p0 (2528856)

Formula C₂₁H₂₇N₃O

MW 337.46

InChIKey KQTVBOYUIMMFGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 3.33368

PSA 47.34

MR 106.132

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.53207

PM7_Total_Energy_ev -3797.53223

PM7_Electronic_Energy_ev -32253.9766

PM7_Dipole_Debye 9.18307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 368.8

PM7_COSMO_Volue_cubic_ang 441.76

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 8.288

PM7_Global_Hardness_ev 4.144

PM7_Global_Softness_ev 0.2413127413127413

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -1.036

PM7_Electrophilicity_ev 2.697150579150579

OPENEYE_Name 4-[[(1~{R},5~{S})-7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)CN2CCCC23C(=O)N(CC3)C4CCCCC4

Canonical_SMILES N#Cc1ccc(cc1)CN1CCC[C@]21CCN(C2=O)C1CCCCC1

InChI 1/C21H27N3O/c22-15-17-7-9-18(10-8-17)16-23-13-4-11-21(23)12-14-24(20(21)25)19-5-2-1-3-6-19/h7-10,19H,1-6,11-14,16H2

InChI_3D 1S/C21H27N3O/c22-15-17-7-9-18(10-8-17)16-23-13-4-11-21(23)12-14-24(20(21)25)19-5-2-1-3-6-19/h7-10,19H,1-6,11-14,16H2/t21-/m0/s1

AuxInfo 1/0/N:9,10,11,12,13,14,2,3,4,5,15,16,17,18,1,21,6,7,19,8,20,22,24,23,25/E:(2,3)(5,6)(7,8)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;;s9;s9;;s10;s11;s12;;s12;s16;s13s14;s8s15s16;s7;t1;s8s18s19;s17s20s21;d8;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;/rC:2.6969,-6.8012,0;1.4149,-5.6386,0;3.0677,-5.1108,0;1.1091,-4.681,0;2.7619,-4.1532,0;2.3926,-5.8486,0;1.7811,-3.9335,0;2.1285,-1.3138,0;6.5035,-1.8675,0;5.9409,-1.0407,0;6.074,-2.7706,0;;4.9387,-1.1178,0;5.0717,-2.8477,0;.9527,.3042,0;2.1203,.3042,0;-.0051,-1.0001,0;3.073,0,0;4.499,-2.0217,0;1.5365,-.5078,0;1.4769,-2.9809,0;3.0011,-7.7538,0;3.0781,-1.0001,0;.9445,-1.3138,0;1.8243,-2.2664,0;1.079,-6.0089,0;3.5561,-5.2179,0;.6203,-4.576,0;3.0994,-3.7843,0;6.9103,-2.1581,0;6.8611,-1.518,0;6.3966,-.835,0;5.817,-.5563,0;6.0257,-3.2682,0;6.5558,-2.9041,0;-.4975,-.0497,0;-.1015,.4896,0;4.9884,-.6203,0;4.4576,-.9814,0;4.6172,-3.056,0;5.197,-3.3317,0;.7516,.762,0;1.387,.552,0;1.686,.552,0;2.3214,.762,0;-.1115,-1.4886,0;-.5021,-.9453,0;3.1745,.4896,0;3.5705,-.0497,0;4.1424,-2.3722,0;1.0006,-3.133,0;1.9532,-2.8288,0;

Duplicates CHEMBL5186973_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186973_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186973_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186973_p0.sdf

Formula	C₂₁H₂₇N₃O
MW	337.46
InChIKey	KQTVBOYUIMMFGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	3.33368
PSA	47.34
MR	106.132
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.53207
PM7_Total_Energy_ev	-3797.53223
PM7_Electronic_Energy_ev	-32253.9766
PM7_Dipole_Debye	9.18307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	368.8
PM7_COSMO_Volue_cubic_ang	441.76
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	8.288
PM7_Global_Hardness_ev	4.144
PM7_Global_Softness_ev	0.2413127413127413
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-1.036
PM7_Electrophilicity_ev	2.697150579150579
OPENEYE_Name	4-[[(1~{R},5~{S})-7-cyclohexyl-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)CN2CCCC23C(=O)N(CC3)C4CCCCC4
Canonical_SMILES	N#Cc1ccc(cc1)CN1CCC[C@]21CCN(C2=O)C1CCCCC1
InChI	1/C21H27N3O/c22-15-17-7-9-18(10-8-17)16-23-13-4-11-21(23)12-14-24(20(21)25)19-5-2-1-3-6-19/h7-10,19H,1-6,11-14,16H2
InChI_3D	1S/C21H27N3O/c22-15-17-7-9-18(10-8-17)16-23-13-4-11-21(23)12-14-24(20(21)25)19-5-2-1-3-6-19/h7-10,19H,1-6,11-14,16H2/t21-/m0/s1
AuxInfo	1/0/N:9,10,11,12,13,14,2,3,4,5,15,16,17,18,1,21,6,7,19,8,20,22,24,23,25/E:(2,3)(5,6)(7,8)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;;s9;s9;;s10;s11;s12;;s12;s16;s13s14;s8s15s16;s7;t1;s8s18s19;s17s20s21;d8;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;/rC:2.6969,-6.8012,0;1.4149,-5.6386,0;3.0677,-5.1108,0;1.1091,-4.681,0;2.7619,-4.1532,0;2.3926,-5.8486,0;1.7811,-3.9335,0;2.1285,-1.3138,0;6.5035,-1.8675,0;5.9409,-1.0407,0;6.074,-2.7706,0;;4.9387,-1.1178,0;5.0717,-2.8477,0;.9527,.3042,0;2.1203,.3042,0;-.0051,-1.0001,0;3.073,0,0;4.499,-2.0217,0;1.5365,-.5078,0;1.4769,-2.9809,0;3.0011,-7.7538,0;3.0781,-1.0001,0;.9445,-1.3138,0;1.8243,-2.2664,0;1.079,-6.0089,0;3.5561,-5.2179,0;.6203,-4.576,0;3.0994,-3.7843,0;6.9103,-2.1581,0;6.8611,-1.518,0;6.3966,-.835,0;5.817,-.5563,0;6.0257,-3.2682,0;6.5558,-2.9041,0;-.4975,-.0497,0;-.1015,.4896,0;4.9884,-.6203,0;4.4576,-.9814,0;4.6172,-3.056,0;5.197,-3.3317,0;.7516,.762,0;1.387,.552,0;1.686,.552,0;2.3214,.762,0;-.1115,-1.4886,0;-.5021,-.9453,0;3.1745,.4896,0;3.5705,-.0497,0;4.1424,-2.3722,0;1.0006,-3.133,0;1.9532,-2.8288,0;
Duplicates	CHEMBL5186973_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186973_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186973_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186973_p0.sdf