CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111991_p7 (13110)

Formula C₂₀H₃₄N

MW 288.5

InChIKey VVTWJBZAEFQNGH-XJAYARGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.71

logP 5.1536

PSA 4.44

MR 95.2357

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.91137

PM7_Total_Energy_ev -3097.44872

PM7_Electronic_Energy_ev -28992.45674

PM7_Dipole_Debye 5.38648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.171

PM7_LUMO_Energy_ev -3.21

PM7_COSMO_Area_square_ang 313.33

PM7_COSMO_Volue_cubic_ang 390.44

PM7_Electron_Affinity_ev 3.21

PM7_Ionization_Energy_ev 13.171

PM7_Energy_Gap_ev 9.961

PM7_Global_Hardness_ev 4.9805

PM7_Global_Softness_ev 0.20078305391024998

PM7_Chemical_Potential_ev -8.1905

PM7_Electronigativity_ev 8.1905

PM7_Back_Donation_Energy_ev -1.245125

PM7_Electrophilicity_ev 6.734694332898304

OPENEYE_Name (1~{S})-1-(1-adamantylmethyl)-1-azoniaspiro[4.5]decane

SMILES C1CCC2(CC1)CCC[NH+]2CC34CC5CC(C3)CC(C5)C4

Canonical_SMILES C1CCC2(CC1)CCC[N@H+]2C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C20H33N/c1-2-5-20(6-3-1)7-4-8-21(20)15-19-12-16-9-17(13-19)11-18(10-16)14-19/h16-18H,1-15H2/p+1/fC20H34N/h21H/q+1

InChI_3D 1S/C20H33N/c1-2-5-20(6-3-1)7-4-8-21(20)15-19-12-16-9-17(13-19)11-18(10-16)14-19/h16-18H,1-15H2/p+1/t16-,17+,18-,19-

AuxInfo 1/1/N:1,2,3,4,5,6,7,14,8,9,10,11,12,13,20,15,16,17,18,19,21/E:(2,3)(5,6)(9,10,11)(12,13,14)(16,17,18)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;;;;;;;s4;s8s9s11;s8s10s12;s9s10s13;s11s12s13;s5s6s7;s18;s14s19s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s20;s21;/rC:;.5073,-.869,0;.5073,.8746,0;3.575,-.5016,0;1.5163,-.869,0;1.5163,.8746,0;2.617,-.8182,0;1.6094,6.0926,0;3.4193,5.1099,0;2.8468,4.6863,0;1.7778,4.3261,0;1.3137,3.9806,0;3.011,3.0355,0;3.57,.5074,0;2.3644,5.2877,0;1.866,4.8812,0;3.5649,3.9649,0;1.9564,3.2017,0;2.0197,-.0049,0;1.0889,1.6819,0;2.6088,.8144,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.072,-.4469,0;3.6814,-.9901,0;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;1.8382,6.5372,0;1.1138,6.1591,0;3.9191,5.1242,0;3.4539,5.6087,0;3.2956,4.9068,0;2.7819,5.1821,0;1.4427,4.6972,0;1.3268,4.1105,0;.9188,4.2874,0;.9654,3.6219,0;2.8712,2.5554,0;3.4695,2.836,0;3.6715,.997,0;4.0675,.4576,0;2.6007,5.7283,0;1.3732,4.9661,0;4.0544,3.8628,0;.8411,1.2476,0;.6547,1.9297,0;2.8099,1.2722,0;

Duplicates CHEMBL111991_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111991_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111991_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111991_p7.sdf

Formula	C₂₀H₃₄N
MW	288.5
InChIKey	VVTWJBZAEFQNGH-XJAYARGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.71
logP	5.1536
PSA	4.44
MR	95.2357
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.91137
PM7_Total_Energy_ev	-3097.44872
PM7_Electronic_Energy_ev	-28992.45674
PM7_Dipole_Debye	5.38648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.171
PM7_LUMO_Energy_ev	-3.21
PM7_COSMO_Area_square_ang	313.33
PM7_COSMO_Volue_cubic_ang	390.44
PM7_Electron_Affinity_ev	3.21
PM7_Ionization_Energy_ev	13.171
PM7_Energy_Gap_ev	9.961
PM7_Global_Hardness_ev	4.9805
PM7_Global_Softness_ev	0.20078305391024998
PM7_Chemical_Potential_ev	-8.1905
PM7_Electronigativity_ev	8.1905
PM7_Back_Donation_Energy_ev	-1.245125
PM7_Electrophilicity_ev	6.734694332898304
OPENEYE_Name	(1~{S})-1-(1-adamantylmethyl)-1-azoniaspiro[4.5]decane
SMILES	C1CCC2(CC1)CCC[NH+]2CC34CC5CC(C3)CC(C5)C4
Canonical_SMILES	C1CCC2(CC1)CCC[N@H+]2C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C20H33N/c1-2-5-20(6-3-1)7-4-8-21(20)15-19-12-16-9-17(13-19)11-18(10-16)14-19/h16-18H,1-15H2/p+1/fC20H34N/h21H/q+1
InChI_3D	1S/C20H33N/c1-2-5-20(6-3-1)7-4-8-21(20)15-19-12-16-9-17(13-19)11-18(10-16)14-19/h16-18H,1-15H2/p+1/t16-,17+,18-,19-
AuxInfo	1/1/N:1,2,3,4,5,6,7,14,8,9,10,11,12,13,20,15,16,17,18,19,21/E:(2,3)(5,6)(9,10,11)(12,13,14)(16,17,18)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;;;;;;;s4;s8s9s11;s8s10s12;s9s10s13;s11s12s13;s5s6s7;s18;s14s19s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s20;s21;/rC:;.5073,-.869,0;.5073,.8746,0;3.575,-.5016,0;1.5163,-.869,0;1.5163,.8746,0;2.617,-.8182,0;1.6094,6.0926,0;3.4193,5.1099,0;2.8468,4.6863,0;1.7778,4.3261,0;1.3137,3.9806,0;3.011,3.0355,0;3.57,.5074,0;2.3644,5.2877,0;1.866,4.8812,0;3.5649,3.9649,0;1.9564,3.2017,0;2.0197,-.0049,0;1.0889,1.6819,0;2.6088,.8144,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.072,-.4469,0;3.6814,-.9901,0;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;1.8382,6.5372,0;1.1138,6.1591,0;3.9191,5.1242,0;3.4539,5.6087,0;3.2956,4.9068,0;2.7819,5.1821,0;1.4427,4.6972,0;1.3268,4.1105,0;.9188,4.2874,0;.9654,3.6219,0;2.8712,2.5554,0;3.4695,2.836,0;3.6715,.997,0;4.0675,.4576,0;2.6007,5.7283,0;1.3732,4.9661,0;4.0544,3.8628,0;.8411,1.2476,0;.6547,1.9297,0;2.8099,1.2722,0;
Duplicates	CHEMBL111991_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111991_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111991_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111991_p7.sdf