CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3238_p0 (1133)

Formula C₂₃H₂₇N

MW 317.47

InChIKey ABJKWBDEJIDSJZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.44

logP 5.7693

PSA 3.24

MR 105.181

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.4757

PM7_Total_Energy_ev -3375.26439

PM7_Electronic_Energy_ev -28397.63253

PM7_Dipole_Debye 1.53109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 366.57

PM7_COSMO_Volue_cubic_ang 434.81

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -4.5425

PM7_Electronigativity_ev 4.5425

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 2.622893892207957

OPENEYE_Name 1-(4-~{tert}-butylphenyl)-~{N}-methyl-~{N}-(1-naphthylmethyl)methanamine

SMILES c1ccc2c(c1)cccc2CN(C)Cc3ccc(cc3)C(C)(C)C

Canonical_SMILES CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)C(C)(C)C

InChI 1/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3

InChI_3D 1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3

AuxInfo 1/0/N:17,18,19,20,1,2,3,4,6,7,5,8,9,10,11,21,22,14,12,16,15,13,23,24/E:(1,2,3)(12,13)(14,15)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;s8d9;s10d11;d7s13;;;;;s14;s16;s15s17s18s19;s20s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;.8614,5.5078,0;-.0021,4.0029,0;-.0105,6.0081,0;-.874,4.5032,0;1.7371,0,0;1.7358,1.0057,0;.8611,4.5078,0;-.8826,5.5083,0;2.6012,1.5124,0;-1.2523,6.8733,0;-2.2476,5.1386,0;-2.6173,6.5037,0;3.4605,4.0147,0;1.7285,4.0101,0;2.5985,2.5124,0;-1.75,6.006,0;2.5959,3.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;1.2941,5.7583,0;-.0001,3.5029,0;-.0104,6.5081,0;-1.3056,4.2508,0;-1.6859,7.1222,0;-.8186,6.6245,0;-1.0034,7.307,0;-1.814,4.8898,0;-2.6813,5.3875,0;-2.4965,4.705,0;-2.8662,6.07,0;-2.3685,6.9374,0;-3.051,6.7525,0;3.7117,3.5824,0;3.2094,4.447,0;3.8929,4.2659,0;1.9773,4.4438,0;1.4797,3.5764,0;3.0985,2.5137,0;2.0985,2.5111,0;

Duplicates ChEBI3238_p0;ChEBI31325_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3238_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3238_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3238_p0.sdf

Formula	C₂₃H₂₇N
MW	317.47
InChIKey	ABJKWBDEJIDSJZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.44
logP	5.7693
PSA	3.24
MR	105.181
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.4757
PM7_Total_Energy_ev	-3375.26439
PM7_Electronic_Energy_ev	-28397.63253
PM7_Dipole_Debye	1.53109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	366.57
PM7_COSMO_Volue_cubic_ang	434.81
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-4.5425
PM7_Electronigativity_ev	4.5425
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	2.622893892207957
OPENEYE_Name	1-(4-~{tert}-butylphenyl)-~{N}-methyl-~{N}-(1-naphthylmethyl)methanamine
SMILES	c1ccc2c(c1)cccc2CN(C)Cc3ccc(cc3)C(C)(C)C
Canonical_SMILES	CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)C(C)(C)C
InChI	1/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3
InChI_3D	1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3
AuxInfo	1/0/N:17,18,19,20,1,2,3,4,6,7,5,8,9,10,11,21,22,14,12,16,15,13,23,24/E:(1,2,3)(12,13)(14,15)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;s8d9;s10d11;d7s13;;;;;s14;s16;s15s17s18s19;s20s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;.8614,5.5078,0;-.0021,4.0029,0;-.0105,6.0081,0;-.874,4.5032,0;1.7371,0,0;1.7358,1.0057,0;.8611,4.5078,0;-.8826,5.5083,0;2.6012,1.5124,0;-1.2523,6.8733,0;-2.2476,5.1386,0;-2.6173,6.5037,0;3.4605,4.0147,0;1.7285,4.0101,0;2.5985,2.5124,0;-1.75,6.006,0;2.5959,3.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;1.2941,5.7583,0;-.0001,3.5029,0;-.0104,6.5081,0;-1.3056,4.2508,0;-1.6859,7.1222,0;-.8186,6.6245,0;-1.0034,7.307,0;-1.814,4.8898,0;-2.6813,5.3875,0;-2.4965,4.705,0;-2.8662,6.07,0;-2.3685,6.9374,0;-3.051,6.7525,0;3.7117,3.5824,0;3.2094,4.447,0;3.8929,4.2659,0;1.9773,4.4438,0;1.4797,3.5764,0;3.0985,2.5137,0;2.0985,2.5111,0;
Duplicates	ChEBI3238_p0;ChEBI31325_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3238_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3238_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3238_p0.sdf