CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189182_p0 (103429)

Formula C₁₄H₁₇N

MW 199.3

InChIKey MUSKTCTZFQZRIL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.8199

PSA 26.02

MR 66.0804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.7824

PM7_Total_Energy_ev -2135.31669

PM7_Electronic_Energy_ev -14164.50995

PM7_Dipole_Debye 2.00122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 244.54

PM7_COSMO_Volue_cubic_ang 270.88

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 2.746436097806907

OPENEYE_Name 2-methyl-1-(2-naphthyl)propan-2-amine

SMILES c1ccc2cc(ccc2c1)CC(C)(C)N

Canonical_SMILES CC(Cc1ccc2c(c1)cccc2)(N)C

InChI 1/C14H17N/c1-14(2,15)10-11-7-8-12-5-3-4-6-13(12)9-11/h3-9H,10,15H2,1-2H3

InChI_3D 1S/C14H17N/c1-14(2,15)10-11-7-8-12-5-3-4-6-13(12)9-11/h3-9H,10,15H2,1-2H3

AuxInfo 1/0/N:11,12,1,2,3,4,6,5,7,13,10,8,9,14,15/E:(1,2)/rA:32nCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s10;s11s12s13;s14;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.7055,1.1425,0;6.0712,2.5086,0;4.3394,1.5081,0;5.2053,2.0084,0;4.705,2.8743,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;6.1385,1.3926,0;5.2726,.8924,0;5.9556,.7095,0;6.3213,2.0757,0;5.8211,2.9415,0;6.5041,2.7587,0;4.5895,1.0752,0;4.0893,1.9411,0;4.9549,3.3073,0;4.205,2.8741,0;

Duplicates ChEBI189182_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189182_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189182_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189182_p0.sdf

Formula	C₁₄H₁₇N
MW	199.3
InChIKey	MUSKTCTZFQZRIL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.8199
PSA	26.02
MR	66.0804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.7824
PM7_Total_Energy_ev	-2135.31669
PM7_Electronic_Energy_ev	-14164.50995
PM7_Dipole_Debye	2.00122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	244.54
PM7_COSMO_Volue_cubic_ang	270.88
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	2.746436097806907
OPENEYE_Name	2-methyl-1-(2-naphthyl)propan-2-amine
SMILES	c1ccc2cc(ccc2c1)CC(C)(C)N
Canonical_SMILES	CC(Cc1ccc2c(c1)cccc2)(N)C
InChI	1/C14H17N/c1-14(2,15)10-11-7-8-12-5-3-4-6-13(12)9-11/h3-9H,10,15H2,1-2H3
InChI_3D	1S/C14H17N/c1-14(2,15)10-11-7-8-12-5-3-4-6-13(12)9-11/h3-9H,10,15H2,1-2H3
AuxInfo	1/0/N:11,12,1,2,3,4,6,5,7,13,10,8,9,14,15/E:(1,2)/rA:32nCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s10;s11s12s13;s14;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.7055,1.1425,0;6.0712,2.5086,0;4.3394,1.5081,0;5.2053,2.0084,0;4.705,2.8743,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;6.1385,1.3926,0;5.2726,.8924,0;5.9556,.7095,0;6.3213,2.0757,0;5.8211,2.9415,0;6.5041,2.7587,0;4.5895,1.0752,0;4.0893,1.9411,0;4.9549,3.3073,0;4.205,2.8741,0;
Duplicates	ChEBI189182_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189182_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189182_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189182_p0.sdf