CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188406_p0 (2530381)

Formula C₁₇H₂₆N₂

MW 258.41

InChIKey XPOGGWMYWAUYMB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.2273

PSA 15.27

MR 88.6767

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.8115

PM7_Total_Energy_ev -2811.56705

PM7_Electronic_Energy_ev -22122.44288

PM7_Dipole_Debye 2.03938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev 0.363

PM7_COSMO_Area_square_ang 305.21

PM7_COSMO_Volue_cubic_ang 350.62

PM7_Electron_Affinity_ev -0.363

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 8.98

PM7_Global_Hardness_ev 4.49

PM7_Global_Softness_ev 0.22271714922049

PM7_Chemical_Potential_ev -4.127

PM7_Electronigativity_ev 4.127

PM7_Back_Donation_Energy_ev -1.1225

PM7_Electrophilicity_ev 1.8966736080178175

OPENEYE_Name 3-(m-tolylmethyl)-3,9-diazaspiro[5.5]undecane

SMILES c1cc(cc(c1)CN2CCC3(CCNCC3)CC2)C

Canonical_SMILES Cc1cccc(c1)CN1CCC2(CC1)CCNCC2

InChI 1/C17H26N2/c1-15-3-2-4-16(13-15)14-19-11-7-17(8-12-19)5-9-18-10-6-17/h2-4,13,18H,5-12,14H2,1H3

InChI_3D 1S/C17H26N2/c1-15-3-2-4-16(13-15)14-19-11-7-17(8-12-19)5-9-18-10-6-17/h2-4,13,18H,5-12,14H2,1H3

AuxInfo 1/0/N:16,1,2,3,7,8,9,10,11,12,13,14,4,17,5,6,15,18,19/E:(5,6)(7,8)(9,10)(11,12)/rA:45nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s7;s8;s9;s10;s7s8s9s10;s5;s6;s11s12;s13s14s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;/rC:-7.5423,-.8664,0;-8.041,.0004,0;-6.5371,-.865,0;-6.5395,.87,0;-7.5447,.8686,0;-6.0306,.0032,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;-8.0472,1.7332,0;-5.0306,.0046,0;;-4.0306,.006,0;-7.7923,-1.2994,0;-8.541,-.0003,0;-6.2878,-1.2984,0;-6.2914,1.3041,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;-8.4795,1.482,0;-7.6149,1.9844,0;-8.2984,2.1655,0;-5.0313,.5046,0;-5.0299,-.4954,0;.5,-.0023,0;

Duplicates CHEMBL5188406_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188406_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188406_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188406_p0.sdf

Formula	C₁₇H₂₆N₂
MW	258.41
InChIKey	XPOGGWMYWAUYMB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.2273
PSA	15.27
MR	88.6767
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.8115
PM7_Total_Energy_ev	-2811.56705
PM7_Electronic_Energy_ev	-22122.44288
PM7_Dipole_Debye	2.03938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	0.363
PM7_COSMO_Area_square_ang	305.21
PM7_COSMO_Volue_cubic_ang	350.62
PM7_Electron_Affinity_ev	-0.363
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	8.98
PM7_Global_Hardness_ev	4.49
PM7_Global_Softness_ev	0.22271714922049
PM7_Chemical_Potential_ev	-4.127
PM7_Electronigativity_ev	4.127
PM7_Back_Donation_Energy_ev	-1.1225
PM7_Electrophilicity_ev	1.8966736080178175
OPENEYE_Name	3-(m-tolylmethyl)-3,9-diazaspiro[5.5]undecane
SMILES	c1cc(cc(c1)CN2CCC3(CCNCC3)CC2)C
Canonical_SMILES	Cc1cccc(c1)CN1CCC2(CC1)CCNCC2
InChI	1/C17H26N2/c1-15-3-2-4-16(13-15)14-19-11-7-17(8-12-19)5-9-18-10-6-17/h2-4,13,18H,5-12,14H2,1H3
InChI_3D	1S/C17H26N2/c1-15-3-2-4-16(13-15)14-19-11-7-17(8-12-19)5-9-18-10-6-17/h2-4,13,18H,5-12,14H2,1H3
AuxInfo	1/0/N:16,1,2,3,7,8,9,10,11,12,13,14,4,17,5,6,15,18,19/E:(5,6)(7,8)(9,10)(11,12)/rA:45nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s7;s8;s9;s10;s7s8s9s10;s5;s6;s11s12;s13s14s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;/rC:-7.5423,-.8664,0;-8.041,.0004,0;-6.5371,-.865,0;-6.5395,.87,0;-7.5447,.8686,0;-6.0306,.0032,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;-8.0472,1.7332,0;-5.0306,.0046,0;;-4.0306,.006,0;-7.7923,-1.2994,0;-8.541,-.0003,0;-6.2878,-1.2984,0;-6.2914,1.3041,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;-8.4795,1.482,0;-7.6149,1.9844,0;-8.2984,2.1655,0;-5.0313,.5046,0;-5.0299,-.4954,0;.5,-.0023,0;
Duplicates	CHEMBL5188406_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188406_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188406_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188406_p0.sdf