CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110519_p0 (11373)

Formula C₂₁H₃₆N₂O

MW 332.53

InChIKey CVJIAVHGDIKHLF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.2274

PSA 24.5

MR 103.258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.20932

PM7_Total_Energy_ev -3732.78742

PM7_Electronic_Energy_ev -31373.41632

PM7_Dipole_Debye 1.56334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev 0.556

PM7_COSMO_Area_square_ang 409.59

PM7_COSMO_Volue_cubic_ang 464.82

PM7_Electron_Affinity_ev -0.556

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 9.204

PM7_Global_Hardness_ev 4.602

PM7_Global_Softness_ev 0.21729682746631898

PM7_Chemical_Potential_ev -4.046

PM7_Electronigativity_ev 4.046

PM7_Back_Donation_Energy_ev -1.1505

PM7_Electrophilicity_ev 1.778587136027814

OPENEYE_Name 2-[2-(diethylamino)ethoxy]-~{N}-[(1-phenylcyclohexyl)methyl]ethanamine

SMILES c1ccc(cc1)C2(CCCCC2)CNCCOCCN(CC)CC

Canonical_SMILES CCN(CCOCCNCC1(CCCCC1)c1ccccc1)CC

InChI 1/C21H36N2O/c1-3-23(4-2)16-18-24-17-15-22-19-21(13-9-6-10-14-21)20-11-7-5-8-12-20/h5,7-8,11-12,22H,3-4,6,9-10,13-19H2,1-2H3

InChI_3D 1S/C21H36N2O/c1-3-23(4-2)16-18-24-17-15-22-19-21(13-9-6-10-14-21)20-11-7-5-8-12-20/h5,7-8,11-12,22H,3-4,6,9-10,13-19H2,1-2H3

AuxInfo 1/0/N:13,14,16,17,1,7,2,3,8,9,4,5,10,11,18,19,20,21,15,6,12,22,23,24/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/rA:60nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s6s10s11;;;s12;s13;s14;;;s18;s19;s15s18;s16s17s19;s20s21;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2953,5.2979,0;1.6382,4.3585,0;.3113,5.4764,0;.9906,3.5898,0;-.3363,4.7076,0;0,3.7604,0;-8.5197,7.5654,0;-5.8573,9.7816,0;-1.7246,3.4633,0;-7.5342,7.7352,0;-6.203,8.8433,0;-3.3498,4.0621,0;-5.9089,7.1364,0;-3.9896,4.8307,0;-5.2692,6.3678,0;-2.7101,3.2935,0;-6.5487,7.9049,0;-4.6294,5.5992,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,5.7979,0;1.7878,5.3842,0;2.0712,4.6085,0;1.9592,3.9752,0;-.121,5.7276,0;.4841,5.9455,0;1.4236,3.3398,0;.8205,3.1196,0;-.7708,4.4602,0;-.6562,5.0919,0;-8.4348,7.0726,0;-8.6045,8.0581,0;-9.0124,7.4805,0;-6.3264,9.9545,0;-5.3881,9.6087,0;-5.6844,10.2508,0;-1.8095,3.956,0;-1.6397,2.9706,0;-7.6191,8.2279,0;-7.4493,7.2424,0;-5.7338,8.6704,0;-6.6722,9.0161,0;-3.7341,3.7422,0;-2.9656,4.382,0;-6.2932,6.8165,0;-5.5246,7.4562,0;-4.3739,4.5108,0;-3.6053,5.1505,0;-4.8849,6.6877,0;-5.6534,6.0479,0;-2.8829,2.8244,0;

Duplicates CHEMBL110519_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110519_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110519_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110519_p0.sdf

Formula	C₂₁H₃₆N₂O
MW	332.53
InChIKey	CVJIAVHGDIKHLF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.2274
PSA	24.5
MR	103.258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.20932
PM7_Total_Energy_ev	-3732.78742
PM7_Electronic_Energy_ev	-31373.41632
PM7_Dipole_Debye	1.56334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	0.556
PM7_COSMO_Area_square_ang	409.59
PM7_COSMO_Volue_cubic_ang	464.82
PM7_Electron_Affinity_ev	-0.556
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	9.204
PM7_Global_Hardness_ev	4.602
PM7_Global_Softness_ev	0.21729682746631898
PM7_Chemical_Potential_ev	-4.046
PM7_Electronigativity_ev	4.046
PM7_Back_Donation_Energy_ev	-1.1505
PM7_Electrophilicity_ev	1.778587136027814
OPENEYE_Name	2-[2-(diethylamino)ethoxy]-~{N}-[(1-phenylcyclohexyl)methyl]ethanamine
SMILES	c1ccc(cc1)C2(CCCCC2)CNCCOCCN(CC)CC
Canonical_SMILES	CCN(CCOCCNCC1(CCCCC1)c1ccccc1)CC
InChI	1/C21H36N2O/c1-3-23(4-2)16-18-24-17-15-22-19-21(13-9-6-10-14-21)20-11-7-5-8-12-20/h5,7-8,11-12,22H,3-4,6,9-10,13-19H2,1-2H3
InChI_3D	1S/C21H36N2O/c1-3-23(4-2)16-18-24-17-15-22-19-21(13-9-6-10-14-21)20-11-7-5-8-12-20/h5,7-8,11-12,22H,3-4,6,9-10,13-19H2,1-2H3
AuxInfo	1/0/N:13,14,16,17,1,7,2,3,8,9,4,5,10,11,18,19,20,21,15,6,12,22,23,24/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/rA:60nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s6s10s11;;;s12;s13;s14;;;s18;s19;s15s18;s16s17s19;s20s21;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2953,5.2979,0;1.6382,4.3585,0;.3113,5.4764,0;.9906,3.5898,0;-.3363,4.7076,0;0,3.7604,0;-8.5197,7.5654,0;-5.8573,9.7816,0;-1.7246,3.4633,0;-7.5342,7.7352,0;-6.203,8.8433,0;-3.3498,4.0621,0;-5.9089,7.1364,0;-3.9896,4.8307,0;-5.2692,6.3678,0;-2.7101,3.2935,0;-6.5487,7.9049,0;-4.6294,5.5992,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,5.7979,0;1.7878,5.3842,0;2.0712,4.6085,0;1.9592,3.9752,0;-.121,5.7276,0;.4841,5.9455,0;1.4236,3.3398,0;.8205,3.1196,0;-.7708,4.4602,0;-.6562,5.0919,0;-8.4348,7.0726,0;-8.6045,8.0581,0;-9.0124,7.4805,0;-6.3264,9.9545,0;-5.3881,9.6087,0;-5.6844,10.2508,0;-1.8095,3.956,0;-1.6397,2.9706,0;-7.6191,8.2279,0;-7.4493,7.2424,0;-5.7338,8.6704,0;-6.6722,9.0161,0;-3.7341,3.7422,0;-2.9656,4.382,0;-6.2932,6.8165,0;-5.5246,7.4562,0;-4.3739,4.5108,0;-3.6053,5.1505,0;-4.8849,6.6877,0;-5.6534,6.0479,0;-2.8829,2.8244,0;
Duplicates	CHEMBL110519_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110519_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110519_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110519_p0.sdf