CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190998 (104865)

Formula C₁₈H₃₁N

MW 261.45

InChIKey REJGDSCBQPJPQT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

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 5.89

logP 5.7425

PSA 26.02

MR 88.6564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.77219

PM7_Total_Energy_ev -2816.68732

PM7_Electronic_Energy_ev -24004.59255

PM7_Dipole_Debye 1.49964

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.696

PM7_LUMO_Energy_ev 0.675

PM7_COSMO_Area_square_ang 316.78

PM7_COSMO_Volue_cubic_ang 382.79

PM7_Electron_Affinity_ev -0.675

PM7_Ionization_Energy_ev 7.696

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -3.5105

PM7_Electronigativity_ev 3.5105

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 1.4721789810058536

OPENEYE_Name 2,4,6-tri~{tert}-butylaniline

SMILES c1c(cc(c(c1C(C)(C)C)N)C(C)(C)C)C(C)(C)C

Canonical_SMILES Nc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C

InChI 1/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3

InChI_3D 1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3

AuxInfo 1/0/N:7,8,9,10,11,12,13,14,15,1,2,3,4,5,6,16,17,18,19/E:(1,2,3)(4,5,6,7,8,9)(10,11)(13,14)(17,18)/rA:50nCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;;;;;;s3s7s8s9;s4s10s11s12;s5s13s14s15;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,-1,0;0,-2,0;-1,-1,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1,-.5,0;1,-1.5,0;1.5,-1,0;.5,-2,0;0,-2.5,0;-.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.433,4.0104,0;.433,4.0104,0;

Duplicates ChEBI190998

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190998.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190998.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190998.sdf

Formula	C₁₈H₃₁N
MW	261.45
InChIKey	REJGDSCBQPJPQT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
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	5.89
logP	5.7425
PSA	26.02
MR	88.6564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.77219
PM7_Total_Energy_ev	-2816.68732
PM7_Electronic_Energy_ev	-24004.59255
PM7_Dipole_Debye	1.49964
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.696
PM7_LUMO_Energy_ev	0.675
PM7_COSMO_Area_square_ang	316.78
PM7_COSMO_Volue_cubic_ang	382.79
PM7_Electron_Affinity_ev	-0.675
PM7_Ionization_Energy_ev	7.696
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-3.5105
PM7_Electronigativity_ev	3.5105
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	1.4721789810058536
OPENEYE_Name	2,4,6-tri~{tert}-butylaniline
SMILES	c1c(cc(c(c1C(C)(C)C)N)C(C)(C)C)C(C)(C)C
Canonical_SMILES	Nc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI	1/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3
InChI_3D	1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3
AuxInfo	1/0/N:7,8,9,10,11,12,13,14,15,1,2,3,4,5,6,16,17,18,19/E:(1,2,3)(4,5,6,7,8,9)(10,11)(13,14)(17,18)/rA:50nCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;;;;;;s3s7s8s9;s4s10s11s12;s5s13s14s15;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,-1,0;0,-2,0;-1,-1,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1,-.5,0;1,-1.5,0;1.5,-1,0;.5,-2,0;0,-2.5,0;-.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.433,4.0104,0;.433,4.0104,0;
Duplicates	ChEBI190998
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190998.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190998.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190998.sdf