CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101017_p7 (1074)

Formula C₁₈H₃₈N₂

MW 282.51

InChIKey ORGQCDIZCHNUNZ-DVTUADGNNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 58

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 2.6015

PSA 8.88

MR 95.8194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 302.23674

PM7_Total_Energy_ev -3081.95495

PM7_Electronic_Energy_ev -27100.90474

PM7_Dipole_Debye 31.58481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.903

PM7_LUMO_Energy_ev -7.051

PM7_COSMO_Area_square_ang 355.06

PM7_COSMO_Volue_cubic_ang 422.49

PM7_Electron_Affinity_ev 7.051

PM7_Ionization_Energy_ev 14.903

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -10.977

PM7_Electronigativity_ev 10.977

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 15.345711793173713

OPENEYE_Name 3-[(2~{S})-8-~{tert}-butyl-2-azoniaspiro[4.5]decan-2-yl]propyl-dimethyl-ammonium

SMILES C1CC2(CCC1C(C)(C)C)CC[NH+](C2)CCC[NH+](C)C

Canonical_SMILES C[NH+](CCC[N@@H+]1CC[C@@]2(C1)CC[C@H](CC2)C(C)(C)C)C

InChI 1/C18H36N2/c1-17(2,3)16-7-9-18(10-8-16)11-14-20(15-18)13-6-12-19(4)5/h16H,6-15H2,1-5H3/p+2/fC18H38N2/h19-20H/q+2

InChI_3D 1S/C18H36N2/c1-17(2,3)16-7-9-18(10-8-16)11-14-20(15-18)13-6-12-19(4)5/h16H,6-15H2,1-5H3/p+2/t16-,18-

AuxInfo 1/1/N:10,11,12,13,14,15,1,2,3,4,5,17,16,6,7,8,18,9,20,19/E:(1,2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2;s3s4s5s7;;;;;;;s15;s15;s8s10s11s12;s6s7s16;s13s14s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;/rC:.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.617,-.8182,0;3.575,-.5016,0;2.6088,.8144,0;;2.0197,-.0049,0;-.693,-1.8927,0;-1.9825,-.3639,0;-2.1021,-1.773,0;3.5552,5.3615,0;4.7374,6.1376,0;4.1283,3.2001,0;3.9253,2.221,0;4.3314,4.1793,0;-1.3377,-1.1283,0;3.57,.5074,0;4.5344,5.1585,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.8227,-1.2739,0;2.1853,-1.0704,0;4.072,-.4469,0;3.6814,-.9901,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3831,.3213,0;-.3108,-1.5703,0;-1.0752,-2.215,0;-.3706,-2.2749,0;-2.3647,-.6862,0;-1.6002,-.0415,0;-2.3048,.0184,0;-1.7798,-2.1552,0;-2.4245,-1.3908,0;-2.4843,-2.0954,0;3.4537,4.8719,0;3.6567,5.8511,0;3.0656,5.463,0;4.2478,6.2392,0;5.227,6.0361,0;4.8389,6.6272,0;3.6387,3.3016,0;4.6179,3.0986,0;4.4149,2.1194,0;3.4357,2.3225,0;3.8418,4.2808,0;4.8209,4.0778,0;4.0675,.4576,0;5.024,5.057,0;

Duplicates CHEMBL101017_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101017_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101017_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101017_p7.sdf

Formula	C₁₈H₃₈N₂
MW	282.51
InChIKey	ORGQCDIZCHNUNZ-DVTUADGNNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	58
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	2.6015
PSA	8.88
MR	95.8194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	302.23674
PM7_Total_Energy_ev	-3081.95495
PM7_Electronic_Energy_ev	-27100.90474
PM7_Dipole_Debye	31.58481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.903
PM7_LUMO_Energy_ev	-7.051
PM7_COSMO_Area_square_ang	355.06
PM7_COSMO_Volue_cubic_ang	422.49
PM7_Electron_Affinity_ev	7.051
PM7_Ionization_Energy_ev	14.903
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-10.977
PM7_Electronigativity_ev	10.977
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	15.345711793173713
OPENEYE_Name	3-[(2~{S})-8-~{tert}-butyl-2-azoniaspiro[4.5]decan-2-yl]propyl-dimethyl-ammonium
SMILES	C1CC2(CCC1C(C)(C)C)CC[NH+](C2)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCC[N@@H+]1CC[C@@]2(C1)CC[C@H](CC2)C(C)(C)C)C
InChI	1/C18H36N2/c1-17(2,3)16-7-9-18(10-8-16)11-14-20(15-18)13-6-12-19(4)5/h16H,6-15H2,1-5H3/p+2/fC18H38N2/h19-20H/q+2
InChI_3D	1S/C18H36N2/c1-17(2,3)16-7-9-18(10-8-16)11-14-20(15-18)13-6-12-19(4)5/h16H,6-15H2,1-5H3/p+2/t16-,18-
AuxInfo	1/1/N:10,11,12,13,14,15,1,2,3,4,5,17,16,6,7,8,18,9,20,19/E:(1,2,3)(4,5)(7,8)(9,10)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2;s3s4s5s7;;;;;;;s15;s15;s8s10s11s12;s6s7s16;s13s14s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;/rC:.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.617,-.8182,0;3.575,-.5016,0;2.6088,.8144,0;;2.0197,-.0049,0;-.693,-1.8927,0;-1.9825,-.3639,0;-2.1021,-1.773,0;3.5552,5.3615,0;4.7374,6.1376,0;4.1283,3.2001,0;3.9253,2.221,0;4.3314,4.1793,0;-1.3377,-1.1283,0;3.57,.5074,0;4.5344,5.1585,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.8227,-1.2739,0;2.1853,-1.0704,0;4.072,-.4469,0;3.6814,-.9901,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3831,.3213,0;-.3108,-1.5703,0;-1.0752,-2.215,0;-.3706,-2.2749,0;-2.3647,-.6862,0;-1.6002,-.0415,0;-2.3048,.0184,0;-1.7798,-2.1552,0;-2.4245,-1.3908,0;-2.4843,-2.0954,0;3.4537,4.8719,0;3.6567,5.8511,0;3.0656,5.463,0;4.2478,6.2392,0;5.227,6.0361,0;4.8389,6.6272,0;3.6387,3.3016,0;4.6179,3.0986,0;4.4149,2.1194,0;3.4357,2.3225,0;3.8418,4.2808,0;4.8209,4.0778,0;4.0675,.4576,0;5.024,5.057,0;
Duplicates	CHEMBL101017_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101017_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101017_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101017_p7.sdf