CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101675_p7 (1795)

Formula C₁₄H₃₀N₂

MW 226.4

InChIKey BTBYSNYASSGQJU-ONVRMSRMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 46

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 4

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 3.27

logP 1.3293

PSA 8.88

MR 76.8514

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 323.99091

PM7_Total_Energy_ev -2482.10618

PM7_Electronic_Energy_ev -19353.97367

PM7_Dipole_Debye 20.57929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.9

PM7_LUMO_Energy_ev -7.081

PM7_COSMO_Area_square_ang 293.44

PM7_COSMO_Volue_cubic_ang 333.9

PM7_Electron_Affinity_ev 7.081

PM7_Ionization_Energy_ev 15.9

PM7_Energy_Gap_ev 8.819

PM7_Global_Hardness_ev 4.4095

PM7_Global_Softness_ev 0.22678308198208413

PM7_Chemical_Potential_ev -11.4905

PM7_Electronigativity_ev 11.4905

PM7_Back_Donation_Energy_ev -1.102375

PM7_Electrophilicity_ev 14.971265477945344

OPENEYE_Name 3-[(2~{R})-2-azoniaspiro[4.5]decan-2-yl]propyl-dimethyl-ammonium

SMILES C1CCC2(CC1)CC[NH+](C2)CCC[NH+](C)C

Canonical_SMILES C[NH+](CCC[N@H+]1CCC2(C1)CCCCC2)C

InChI 1/C14H28N2/c1-15(2)10-6-11-16-12-9-14(13-16)7-4-3-5-8-14/h3-13H2,1-2H3/p+2/fC14H30N2/h15-16H/q+2

InChI_3D 1S/C14H28N2/c1-15(2)10-6-11-16-12-9-14(13-16)7-4-3-5-8-14/h3-13H2,1-2H3/p+2

AuxInfo 1/1/N:10,11,1,2,3,12,4,5,6,14,13,7,8,9,16,15/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:46cCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;;s4s5s6s8;;;;s12;s12;s7s8s13;s10s11s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/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;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;3.57,.5074,0;4.5344,5.1585,0;-.3822,-.3224,0;-.3831,.3213,0;.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;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 CHEMBL101675_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101675_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101675_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101675_p7.sdf

Formula	C₁₄H₃₀N₂
MW	226.4
InChIKey	BTBYSNYASSGQJU-ONVRMSRMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	46
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	4
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	3.27
logP	1.3293
PSA	8.88
MR	76.8514
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	323.99091
PM7_Total_Energy_ev	-2482.10618
PM7_Electronic_Energy_ev	-19353.97367
PM7_Dipole_Debye	20.57929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.9
PM7_LUMO_Energy_ev	-7.081
PM7_COSMO_Area_square_ang	293.44
PM7_COSMO_Volue_cubic_ang	333.9
PM7_Electron_Affinity_ev	7.081
PM7_Ionization_Energy_ev	15.9
PM7_Energy_Gap_ev	8.819
PM7_Global_Hardness_ev	4.4095
PM7_Global_Softness_ev	0.22678308198208413
PM7_Chemical_Potential_ev	-11.4905
PM7_Electronigativity_ev	11.4905
PM7_Back_Donation_Energy_ev	-1.102375
PM7_Electrophilicity_ev	14.971265477945344
OPENEYE_Name	3-[(2~{R})-2-azoniaspiro[4.5]decan-2-yl]propyl-dimethyl-ammonium
SMILES	C1CCC2(CC1)CC[NH+](C2)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCC[N@H+]1CCC2(C1)CCCCC2)C
InChI	1/C14H28N2/c1-15(2)10-6-11-16-12-9-14(13-16)7-4-3-5-8-14/h3-13H2,1-2H3/p+2/fC14H30N2/h15-16H/q+2
InChI_3D	1S/C14H28N2/c1-15(2)10-6-11-16-12-9-14(13-16)7-4-3-5-8-14/h3-13H2,1-2H3/p+2
AuxInfo	1/1/N:10,11,1,2,3,12,4,5,6,14,13,7,8,9,16,15/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:46cCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;;s4s5s6s8;;;;s12;s12;s7s8s13;s10s11s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/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;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;3.57,.5074,0;4.5344,5.1585,0;-.3822,-.3224,0;-.3831,.3213,0;.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;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	CHEMBL101675_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101675_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101675_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101675_p7.sdf