CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194986_p0 (108184)

Formula C₁₄H₁₈N₂

MW 214.31

InChIKey GJFNRSDCSTVPCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 2.9718

PSA 6.48

MR 72.362

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.74814

PM7_Total_Energy_ev -2333.5645

PM7_Electronic_Energy_ev -16700.1221

PM7_Dipole_Debye 2.71329

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.528

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 249.11

PM7_COSMO_Volue_cubic_ang 289.77

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 7.528

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -3.889

PM7_Electronigativity_ev 3.889

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 2.0780875240450674

OPENEYE_Name ~{N}1,~{N}1,~{N}8,~{N}8-tetramethylnaphthalene-1,8-diamine

SMILES c1cc2cccc(c2c(c1)N(C)C)N(C)C

Canonical_SMILES CN(c1cccc2c1c(ccc2)N(C)C)C

InChI 1/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3

InChI_3D 1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3

AuxInfo 1/0/N:11,12,13,14,1,2,3,4,5,6,7,9,10,8,15,16/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/rA:34nCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;;;;;s9s11s12;s10s13s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6012,1.5124,0;1.7339,3.0135,0;.0019,3.0135,0;3.4612,3.7647,0;1.7292,3.7601,0;.8679,2.5135,0;2.5965,3.2624,0;-.4327,-.2506,0;3.9078,-.2479,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9064,1.258,0;1.9839,2.5805,0;1.4839,3.4465,0;2.1669,3.2635,0;.2519,3.4465,0;-.2481,2.5805,0;-.4311,3.2635,0;3.7124,3.3324,0;3.8936,4.0159,0;3.2101,4.197,0;1.978,4.1938,0;1.4803,3.3264,0;1.2955,4.0089,0;

Duplicates ChEBI194986_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194986_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194986_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194986_p0.sdf

Formula	C₁₄H₁₈N₂
MW	214.31
InChIKey	GJFNRSDCSTVPCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	2.9718
PSA	6.48
MR	72.362
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.74814
PM7_Total_Energy_ev	-2333.5645
PM7_Electronic_Energy_ev	-16700.1221
PM7_Dipole_Debye	2.71329
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.528
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	249.11
PM7_COSMO_Volue_cubic_ang	289.77
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	7.528
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-3.889
PM7_Electronigativity_ev	3.889
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	2.0780875240450674
OPENEYE_Name	~{N}1,~{N}1,~{N}8,~{N}8-tetramethylnaphthalene-1,8-diamine
SMILES	c1cc2cccc(c2c(c1)N(C)C)N(C)C
Canonical_SMILES	CN(c1cccc2c1c(ccc2)N(C)C)C
InChI	1/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3
InChI_3D	1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3
AuxInfo	1/0/N:11,12,13,14,1,2,3,4,5,6,7,9,10,8,15,16/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/rA:34nCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;;;;;s9s11s12;s10s13s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6012,1.5124,0;1.7339,3.0135,0;.0019,3.0135,0;3.4612,3.7647,0;1.7292,3.7601,0;.8679,2.5135,0;2.5965,3.2624,0;-.4327,-.2506,0;3.9078,-.2479,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9064,1.258,0;1.9839,2.5805,0;1.4839,3.4465,0;2.1669,3.2635,0;.2519,3.4465,0;-.2481,2.5805,0;-.4311,3.2635,0;3.7124,3.3324,0;3.8936,4.0159,0;3.2101,4.197,0;1.978,4.1938,0;1.4803,3.3264,0;1.2955,4.0089,0;
Duplicates	ChEBI194986_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194986_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194986_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194986_p0.sdf