CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01074_s0_p7 (1257)

Formula C₁₉H₃₆N

MW 278.5

InChIKey CYXKNKQEMFBLER-WYXVZULYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.45

logP 5.8384

PSA 16.61

MR 94.7844

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.50206

PM7_Total_Energy_ev -3001.43865

PM7_Electronic_Energy_ev -27135.48404

PM7_Dipole_Debye 11.91431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.103

PM7_LUMO_Energy_ev -3.367

PM7_COSMO_Area_square_ang 335.46

PM7_COSMO_Volue_cubic_ang 401.49

PM7_Electron_Affinity_ev 3.367

PM7_Ionization_Energy_ev 13.103

PM7_Energy_Gap_ev 9.736

PM7_Global_Hardness_ev 4.868

PM7_Global_Softness_ev 0.20542317173377156

PM7_Chemical_Potential_ev -8.235

PM7_Electronigativity_ev 8.235

PM7_Back_Donation_Energy_ev -1.217

PM7_Electrophilicity_ev 6.96540930566968

OPENEYE_Name (2~{S})-2-(2,2-dicyclohexylethyl)piperidin-1-ium

SMILES C1CCC(CC1)C(C2CCCCC2)CC3CCCC[NH2+]3

Canonical_SMILES C1CCC(CC1)C(C1CCCCC1)C[C@@H]1CCCC[NH2+]1

InChI 1/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2/p+1/fC19H36N/h20H/q+1

InChI_3D 1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2/p+1/t18-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,15,16,17,19,20/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s7;s3;s4;s5;s6;s7;s8;s9s10;s11s12;s13;s17;s15s16s18;s14s17;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;s18;s18;s19;s20;s20;/rC:5.4272,4.0288,0;4.2727,-2.444,0;5.5998,3.0438,0;4.4898,4.3773,0;4.7752,-1.5794,0;3.2727,-2.4469,0;;-.8675,.4975,0;4.8273,2.4007,0;3.7173,3.7342,0;4.2726,-.7089,0;2.7701,-1.5764,0;.8675,.4975,0;-.8675,1.5027,0;3.8821,2.7427,0;3.2675,-.703,0;.8675,1.5027,0;2.5903,1.1954,0;3.5748,1.0198,0;0,2.0104,0;5.5164,4.5208,0;5.9272,4.0274,0;4.1864,-2.9365,0;4.7424,-2.6155,0;6.07,3.2139,0;5.8485,2.6101,0;4.1084,4.7006,0;4.7424,4.8088,0;5.1576,-1.9016,0;5.1586,-1.2584,0;2.803,-2.6184,0;3.3605,-2.9392,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;5.2096,2.0786,0;4.5773,1.9677,0;3.2461,3.5669,0;3.4698,4.1687,0;4.7428,-.5388,0;4.1877,-.2162,0;2.3858,-1.2565,0;2.3877,-1.8985,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.3821,2.7456,0;2.7973,-.5329,0;1.0404,1.9719,0;2.5025,.7032,0;2.6781,1.6877,0;4.067,.932,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates DB01074_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01074_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01074_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01074_s0_p7.sdf

Formula	C₁₉H₃₆N
MW	278.5
InChIKey	CYXKNKQEMFBLER-WYXVZULYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.45
logP	5.8384
PSA	16.61
MR	94.7844
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.50206
PM7_Total_Energy_ev	-3001.43865
PM7_Electronic_Energy_ev	-27135.48404
PM7_Dipole_Debye	11.91431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.103
PM7_LUMO_Energy_ev	-3.367
PM7_COSMO_Area_square_ang	335.46
PM7_COSMO_Volue_cubic_ang	401.49
PM7_Electron_Affinity_ev	3.367
PM7_Ionization_Energy_ev	13.103
PM7_Energy_Gap_ev	9.736
PM7_Global_Hardness_ev	4.868
PM7_Global_Softness_ev	0.20542317173377156
PM7_Chemical_Potential_ev	-8.235
PM7_Electronigativity_ev	8.235
PM7_Back_Donation_Energy_ev	-1.217
PM7_Electrophilicity_ev	6.96540930566968
OPENEYE_Name	(2~{S})-2-(2,2-dicyclohexylethyl)piperidin-1-ium
SMILES	C1CCC(CC1)C(C2CCCCC2)CC3CCCC[NH2+]3
Canonical_SMILES	C1CCC(CC1)C(C1CCCCC1)C[C@@H]1CCCC[NH2+]1
InChI	1/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2/p+1/fC19H36N/h20H/q+1
InChI_3D	1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2/p+1/t18-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,15,16,17,19,20/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s7;s3;s4;s5;s6;s7;s8;s9s10;s11s12;s13;s17;s15s16s18;s14s17;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;s18;s18;s19;s20;s20;/rC:5.4272,4.0288,0;4.2727,-2.444,0;5.5998,3.0438,0;4.4898,4.3773,0;4.7752,-1.5794,0;3.2727,-2.4469,0;;-.8675,.4975,0;4.8273,2.4007,0;3.7173,3.7342,0;4.2726,-.7089,0;2.7701,-1.5764,0;.8675,.4975,0;-.8675,1.5027,0;3.8821,2.7427,0;3.2675,-.703,0;.8675,1.5027,0;2.5903,1.1954,0;3.5748,1.0198,0;0,2.0104,0;5.5164,4.5208,0;5.9272,4.0274,0;4.1864,-2.9365,0;4.7424,-2.6155,0;6.07,3.2139,0;5.8485,2.6101,0;4.1084,4.7006,0;4.7424,4.8088,0;5.1576,-1.9016,0;5.1586,-1.2584,0;2.803,-2.6184,0;3.3605,-2.9392,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;5.2096,2.0786,0;4.5773,1.9677,0;3.2461,3.5669,0;3.4698,4.1687,0;4.7428,-.5388,0;4.1877,-.2162,0;2.3858,-1.2565,0;2.3877,-1.8985,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.3821,2.7456,0;2.7973,-.5329,0;1.0404,1.9719,0;2.5025,.7032,0;2.6781,1.6877,0;4.067,.932,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	DB01074_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01074_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01074_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01074_s0_p7.sdf