CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00735_p0 (821)

Formula C₂₁H₂₁N

MW 287.4

InChIKey OZGNYLLQHRPOBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 3

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 5.61

logP 4.985

PSA 3.24

MR 95.843

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.15003

PM7_Total_Energy_ev -3047.59215

PM7_Electronic_Energy_ev -23453.3295

PM7_Dipole_Debye 1.89375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 335.4

PM7_COSMO_Volue_cubic_ang 386.02

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -4.5465

PM7_Electronigativity_ev 4.5465

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 2.6261799326642103

OPENEYE_Name (~{E})-~{N}-methyl-~{N}-(1-naphthylmethyl)-3-phenyl-prop-2-en-1-amine

SMILES c1ccc(cc1)C=CCN(C)Cc2cccc3c2cccc3

Canonical_SMILES CN(Cc1cccc2c1cccc2)C/C=C/c1ccccc1

InChI 1/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3

InChI_3D 1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+

AuxInfo 1/0/N:19,1,4,5,2,3,6,18,10,11,17,7,9,12,8,21,20,15,13,16,14,22/E:(3,4)(9,10)/rA:43cCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;s15;w17;;s16;s18;s19s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s18;s19;s19;s19;s20;s20;s21;s21;/rC:7.7956,5.5315,0;;0,1.0057,0;6.9297,6.0317,0;7.8012,4.5315,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;6.0605,5.5268,0;6.932,4.0266,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;6.0573,4.5216,0;2.6012,1.5124,0;5.1926,4.0193,0;4.3252,4.517,0;1.7285,4.0101,0;2.5985,2.5124,0;3.4605,4.0147,0;2.5959,3.5124,0;8.228,5.7826,0;-.4327,-.2506,0;-.4337,1.2544,0;6.9291,6.5317,0;8.2353,4.2833,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.6276,5.7769,0;6.9348,3.5266,0;3.9064,1.258,0;5.1939,3.5193,0;4.3239,5.017,0;1.9773,4.4438,0;1.4797,3.5764,0;1.2948,4.2589,0;3.0985,2.5137,0;2.0985,2.5111,0;3.2094,4.447,0;3.7117,3.5824,0;

Duplicates DB00735_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00735_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00735_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00735_p0.sdf

Formula	C₂₁H₂₁N
MW	287.4
InChIKey	OZGNYLLQHRPOBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	3
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	5.61
logP	4.985
PSA	3.24
MR	95.843
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.15003
PM7_Total_Energy_ev	-3047.59215
PM7_Electronic_Energy_ev	-23453.3295
PM7_Dipole_Debye	1.89375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	335.4
PM7_COSMO_Volue_cubic_ang	386.02
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-4.5465
PM7_Electronigativity_ev	4.5465
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	2.6261799326642103
OPENEYE_Name	(~{E})-~{N}-methyl-~{N}-(1-naphthylmethyl)-3-phenyl-prop-2-en-1-amine
SMILES	c1ccc(cc1)C=CCN(C)Cc2cccc3c2cccc3
Canonical_SMILES	CN(Cc1cccc2c1cccc2)C/C=C/c1ccccc1
InChI	1/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3
InChI_3D	1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+
AuxInfo	1/0/N:19,1,4,5,2,3,6,18,10,11,17,7,9,12,8,21,20,15,13,16,14,22/E:(3,4)(9,10)/rA:43cCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;s15;w17;;s16;s18;s19s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s18;s19;s19;s19;s20;s20;s21;s21;/rC:7.7956,5.5315,0;;0,1.0057,0;6.9297,6.0317,0;7.8012,4.5315,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;6.0605,5.5268,0;6.932,4.0266,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;6.0573,4.5216,0;2.6012,1.5124,0;5.1926,4.0193,0;4.3252,4.517,0;1.7285,4.0101,0;2.5985,2.5124,0;3.4605,4.0147,0;2.5959,3.5124,0;8.228,5.7826,0;-.4327,-.2506,0;-.4337,1.2544,0;6.9291,6.5317,0;8.2353,4.2833,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.6276,5.7769,0;6.9348,3.5266,0;3.9064,1.258,0;5.1939,3.5193,0;4.3239,5.017,0;1.9773,4.4438,0;1.4797,3.5764,0;1.2948,4.2589,0;3.0985,2.5137,0;2.0985,2.5111,0;3.2094,4.447,0;3.7117,3.5824,0;
Duplicates	DB00735_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00735_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00735_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00735_p0.sdf