CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14196 (11854)

Formula C₁₈H₂₂N₂

MW 266.39

InChIKey ZRMMVODKVLXCBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

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 4.6

logP 5.3208

PSA 24.06

MR 87.2124

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.71206

PM7_Total_Energy_ev -2880.26278

PM7_Electronic_Energy_ev -21017.48464

PM7_Dipole_Debye 3.04255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.422

PM7_LUMO_Energy_ev 0.249

PM7_COSMO_Area_square_ang 318.66

PM7_COSMO_Volue_cubic_ang 348.09

PM7_Electron_Affinity_ev -0.249

PM7_Ionization_Energy_ev 7.422

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -3.5865

PM7_Electronigativity_ev 3.5865

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 1.6768325185764568

OPENEYE_Name ~{N}4-cyclohexyl-~{N}1-phenyl-benzene-1,4-diamine

SMILES c1ccc(cc1)Nc2ccc(cc2)NC3CCCCC3

Canonical_SMILES C1CCC(CC1)Nc1ccc(cc1)Nc1ccccc1

InChI 1/C18H22N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1,3-4,7-8,11-14,16,19-20H,2,5-6,9-10H2

InChI_3D 1S/C18H22N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1,3-4,7-8,11-14,16,19-20H,2,5-6,9-10H2

AuxInfo 1/0/N:1,13,2,3,14,15,4,5,16,17,6,7,8,9,10,18,11,12,19,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:42nCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;s13;s14;s15;s16s17;s10s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;-6.9678,5.2436,0;-6.3257,6.0103,0;-6.6304,4.3022,0;-5.3361,5.8338,0;-5.6408,4.1257,0;-4.9887,4.8906,0;0,3.7604,0;-3.4731,5.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-7.4016,4.9949,0;-7.2888,5.6269,0;-6.7587,6.2603,0;-6.1543,6.4799,0;-6.6318,3.8022,0;-7.1231,4.2173,0;-5.3361,6.3338,0;-4.8439,5.9216,0;-5.2093,3.8732,0;-5.8136,3.6566,0;-4.6688,4.5063,0;.433,4.0104,0;-3.4731,6.2656,0;

Duplicates DB14196

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14196.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14196.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14196.sdf

Formula	C₁₈H₂₂N₂
MW	266.39
InChIKey	ZRMMVODKVLXCBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
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	4.6
logP	5.3208
PSA	24.06
MR	87.2124
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.71206
PM7_Total_Energy_ev	-2880.26278
PM7_Electronic_Energy_ev	-21017.48464
PM7_Dipole_Debye	3.04255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.422
PM7_LUMO_Energy_ev	0.249
PM7_COSMO_Area_square_ang	318.66
PM7_COSMO_Volue_cubic_ang	348.09
PM7_Electron_Affinity_ev	-0.249
PM7_Ionization_Energy_ev	7.422
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-3.5865
PM7_Electronigativity_ev	3.5865
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	1.6768325185764568
OPENEYE_Name	~{N}4-cyclohexyl-~{N}1-phenyl-benzene-1,4-diamine
SMILES	c1ccc(cc1)Nc2ccc(cc2)NC3CCCCC3
Canonical_SMILES	C1CCC(CC1)Nc1ccc(cc1)Nc1ccccc1
InChI	1/C18H22N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1,3-4,7-8,11-14,16,19-20H,2,5-6,9-10H2
InChI_3D	1S/C18H22N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1,3-4,7-8,11-14,16,19-20H,2,5-6,9-10H2
AuxInfo	1/0/N:1,13,2,3,14,15,4,5,16,17,6,7,8,9,10,18,11,12,19,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:42nCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;s13;s14;s15;s16s17;s10s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;-6.9678,5.2436,0;-6.3257,6.0103,0;-6.6304,4.3022,0;-5.3361,5.8338,0;-5.6408,4.1257,0;-4.9887,4.8906,0;0,3.7604,0;-3.4731,5.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-7.4016,4.9949,0;-7.2888,5.6269,0;-6.7587,6.2603,0;-6.1543,6.4799,0;-6.6318,3.8022,0;-7.1231,4.2173,0;-5.3361,6.3338,0;-4.8439,5.9216,0;-5.2093,3.8732,0;-5.8136,3.6566,0;-4.6688,4.5063,0;.433,4.0104,0;-3.4731,6.2656,0;
Duplicates	DB14196
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14196.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14196.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14196.sdf