CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00857_p0 (979)

Formula C₂₁H₂₅N

MW 291.44

InChIKey DOMXUEMWDBAQBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 5

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 6.18

logP 4.8773

PSA 3.24

MR 97.308

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.96906

PM7_Total_Energy_ev -3101.1371

PM7_Electronic_Energy_ev -23571.79453

PM7_Dipole_Debye 1.43636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 364.06

PM7_COSMO_Volue_cubic_ang 407.99

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -4.5505

PM7_Electronigativity_ev 4.5505

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 2.6308029792910683

OPENEYE_Name (~{E})-~{N},6,6-trimethyl-~{N}-(1-naphthylmethyl)hept-2-en-4-yn-1-amine

SMILES C(#CC(C)(C)C)C=CCN(C)Cc1cccc2c1cccc2

Canonical_SMILES CN(Cc1cccc2c1cccc2)C/C=C/C#CC(C)(C)C

InChI 1/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3

InChI_3D 1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+

AuxInfo 1/0/N:15,16,17,18,13,3,4,1,14,5,6,8,9,7,2,20,19,10,12,11,21,22/E:(1,2,3)/rA:47cCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s4;d5;s5;d6s8;d7s10;d9s11;s1;w13;;;;;s12;s14;s2s15s16s17;s18s19s20;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:6.0573,4.5216,0;6.922,5.024,0;;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;5.1926,4.0193,0;4.3252,4.517,0;7.2843,6.391,0;8.289,4.6616,0;8.6513,6.0286,0;1.7285,4.0101,0;2.5985,2.5124,0;3.4605,4.0147,0;7.7866,5.5263,0;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;5.1939,3.5193,0;4.3239,5.017,0;6.852,6.1398,0;7.7167,6.6421,0;7.0332,6.8233,0;8.7213,4.9127,0;7.8566,4.4104,0;8.5401,4.2292,0;8.4002,6.4609,0;8.9025,5.5962,0;9.0837,6.2797,0;1.9773,4.4438,0;1.4797,3.5764,0;1.2948,4.2589,0;2.0985,2.5111,0;3.0985,2.5137,0;3.2094,4.447,0;3.7117,3.5824,0;

Duplicates DB00857_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00857_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00857_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00857_p0.sdf

Formula	C₂₁H₂₅N
MW	291.44
InChIKey	DOMXUEMWDBAQBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	5
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	6.18
logP	4.8773
PSA	3.24
MR	97.308
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.96906
PM7_Total_Energy_ev	-3101.1371
PM7_Electronic_Energy_ev	-23571.79453
PM7_Dipole_Debye	1.43636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	364.06
PM7_COSMO_Volue_cubic_ang	407.99
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-4.5505
PM7_Electronigativity_ev	4.5505
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	2.6308029792910683
OPENEYE_Name	(~{E})-~{N},6,6-trimethyl-~{N}-(1-naphthylmethyl)hept-2-en-4-yn-1-amine
SMILES	C(#CC(C)(C)C)C=CCN(C)Cc1cccc2c1cccc2
Canonical_SMILES	CN(Cc1cccc2c1cccc2)C/C=C/C#CC(C)(C)C
InChI	1/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3
InChI_3D	1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+
AuxInfo	1/0/N:15,16,17,18,13,3,4,1,14,5,6,8,9,7,2,20,19,10,12,11,21,22/E:(1,2,3)/rA:47cCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s4;d5;s5;d6s8;d7s10;d9s11;s1;w13;;;;;s12;s14;s2s15s16s17;s18s19s20;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:6.0573,4.5216,0;6.922,5.024,0;;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;5.1926,4.0193,0;4.3252,4.517,0;7.2843,6.391,0;8.289,4.6616,0;8.6513,6.0286,0;1.7285,4.0101,0;2.5985,2.5124,0;3.4605,4.0147,0;7.7866,5.5263,0;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;5.1939,3.5193,0;4.3239,5.017,0;6.852,6.1398,0;7.7167,6.6421,0;7.0332,6.8233,0;8.7213,4.9127,0;7.8566,4.4104,0;8.5401,4.2292,0;8.4002,6.4609,0;8.9025,5.5962,0;9.0837,6.2797,0;1.9773,4.4438,0;1.4797,3.5764,0;1.2948,4.2589,0;2.0985,2.5111,0;3.0985,2.5137,0;3.2094,4.447,0;3.7117,3.5824,0;
Duplicates	DB00857_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00857_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00857_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00857_p0.sdf