CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188406_p7 (2530382)

Formula C₁₇H₂₈N₂

MW 260.42

InChIKey XPOGGWMYWAUYMB-XDDXGQKINA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 47

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.6557

PSA 21.05

MR 90.6021

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 344.70154

PM7_Total_Energy_ev -2823.76912

PM7_Electronic_Energy_ev -22863.762

PM7_Dipole_Debye 19.31625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.505

PM7_LUMO_Energy_ev -6.378

PM7_COSMO_Area_square_ang 309.29

PM7_COSMO_Volue_cubic_ang 359.06

PM7_Electron_Affinity_ev 6.378

PM7_Ionization_Energy_ev 14.505

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -10.4415

PM7_Electronigativity_ev 10.4415

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 13.415149778516058

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

SMILES c1cc(cc(c1)C[NH+]2CCC3(CC[NH2+]CC3)CC2)C

Canonical_SMILES Cc1cccc(c1)C[NH+]1CCC2(CC1)CC[NH2+]CC2

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/p+2/fC17H28N2/h18-19H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;/rC:-7.8485,-2.0793,0;-7.6695,-3.0632,0;-7.0801,-1.4312,0;-5.9615,-2.7575,0;-6.7299,-3.4055,0;-6.1327,-1.767,0;-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;-6.5552,-4.3902,0;-5.3683,-1.1223,0;;-4.0306,.006,0;-8.319,-1.9101,0;-8.0517,-3.3855,0;-7.1697,-.9393,0;-5.4917,-2.9287,0;-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;-6.0629,-4.3028,0;-7.0475,-4.4775,0;-6.4678,-4.8825,0;-5.6907,-.7401,0;-5.046,-1.5045,0;.3843,.3198,0;.3814,-.3233,0;-4.4137,.3273,0;

Duplicates CHEMBL5188406_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188406_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188406_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188406_p7.sdf

Formula	C₁₇H₂₈N₂
MW	260.42
InChIKey	XPOGGWMYWAUYMB-XDDXGQKINA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	47
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.6557
PSA	21.05
MR	90.6021
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	344.70154
PM7_Total_Energy_ev	-2823.76912
PM7_Electronic_Energy_ev	-22863.762
PM7_Dipole_Debye	19.31625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.505
PM7_LUMO_Energy_ev	-6.378
PM7_COSMO_Area_square_ang	309.29
PM7_COSMO_Volue_cubic_ang	359.06
PM7_Electron_Affinity_ev	6.378
PM7_Ionization_Energy_ev	14.505
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-10.4415
PM7_Electronigativity_ev	10.4415
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	13.415149778516058
OPENEYE_Name	3-(m-tolylmethyl)-3,9-diazoniaspiro[5.5]undecane
SMILES	c1cc(cc(c1)C[NH+]2CCC3(CC[NH2+]CC3)CC2)C
Canonical_SMILES	Cc1cccc(c1)C[NH+]1CCC2(CC1)CC[NH2+]CC2
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/p+2/fC17H28N2/h18-19H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;/rC:-7.8485,-2.0793,0;-7.6695,-3.0632,0;-7.0801,-1.4312,0;-5.9615,-2.7575,0;-6.7299,-3.4055,0;-6.1327,-1.767,0;-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;-6.5552,-4.3902,0;-5.3683,-1.1223,0;;-4.0306,.006,0;-8.319,-1.9101,0;-8.0517,-3.3855,0;-7.1697,-.9393,0;-5.4917,-2.9287,0;-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;-6.0629,-4.3028,0;-7.0475,-4.4775,0;-6.4678,-4.8825,0;-5.6907,-.7401,0;-5.046,-1.5045,0;.3843,.3198,0;.3814,-.3233,0;-4.4137,.3273,0;
Duplicates	CHEMBL5188406_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188406_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188406_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188406_p7.sdf