CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09021_p0 (8666)

Formula C₁₈H₁₉N

MW 249.35

InChIKey GNRXCIONJWKSEA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 3.8221

PSA 12.03

MR 78.7047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.38983

PM7_Total_Energy_ev -2652.97065

PM7_Electronic_Energy_ev -20565.67437

PM7_Dipole_Debye 2.40559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev 0.266

PM7_COSMO_Area_square_ang 279.5

PM7_COSMO_Volue_cubic_ang 318.34

PM7_Electron_Affinity_ev -0.266

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 9.283

PM7_Global_Hardness_ev 4.6415

PM7_Global_Softness_ev 0.21544759237315522

PM7_Chemical_Potential_ev -4.3755

PM7_Electronigativity_ev 4.3755

PM7_Back_Donation_Energy_ev -1.160375

PM7_Electrophilicity_ev 2.0623721049229773

OPENEYE_Name ~{N}-methyl-1-(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine

SMILES c1ccc2c(c1)C3c4ccccc4C2(CC3)CNC

Canonical_SMILES CNC[C@]12CC[C@H](c3c1cccc3)c1c2cccc1

InChI 1/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3

InChI_3D 1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3/t13-,18-

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,13,14,18,15,9,10,11,12,16,19/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/rA:38nCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s9s10s13;s11s12s14;;s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s19;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;4.3877,-.0354,0;4.4159,1.3678,0;3.6356,-.6944,0;3.6356,2.1119,0;4.5016,4.6119,0;3.6356,3.1119,0;3.6356,4.1119,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;4.8749,.0769,0;4.6155,-.4805,0;4.6619,1.8031,0;4.8981,1.2357,0;3.6361,-1.1944,0;4.7516,4.1789,0;4.2516,5.0449,0;4.9346,4.8619,0;4.1356,3.1119,0;3.1356,3.1119,0;3.2026,4.3619,0;

Duplicates DB09021_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09021_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09021_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09021_p0.sdf

Formula	C₁₈H₁₉N
MW	249.35
InChIKey	GNRXCIONJWKSEA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	3.8221
PSA	12.03
MR	78.7047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.38983
PM7_Total_Energy_ev	-2652.97065
PM7_Electronic_Energy_ev	-20565.67437
PM7_Dipole_Debye	2.40559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	0.266
PM7_COSMO_Area_square_ang	279.5
PM7_COSMO_Volue_cubic_ang	318.34
PM7_Electron_Affinity_ev	-0.266
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	9.283
PM7_Global_Hardness_ev	4.6415
PM7_Global_Softness_ev	0.21544759237315522
PM7_Chemical_Potential_ev	-4.3755
PM7_Electronigativity_ev	4.3755
PM7_Back_Donation_Energy_ev	-1.160375
PM7_Electrophilicity_ev	2.0623721049229773
OPENEYE_Name	~{N}-methyl-1-(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine
SMILES	c1ccc2c(c1)C3c4ccccc4C2(CC3)CNC
Canonical_SMILES	CNC[C@]12CC[C@H](c3c1cccc3)c1c2cccc1
InChI	1/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3
InChI_3D	1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3/t13-,18-
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,13,14,18,15,9,10,11,12,16,19/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)/rA:38nCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s9s10s13;s11s12s14;;s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s19;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;4.3877,-.0354,0;4.4159,1.3678,0;3.6356,-.6944,0;3.6356,2.1119,0;4.5016,4.6119,0;3.6356,3.1119,0;3.6356,4.1119,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;4.8749,.0769,0;4.6155,-.4805,0;4.6619,1.8031,0;4.8981,1.2357,0;3.6361,-1.1944,0;4.7516,4.1789,0;4.2516,5.0449,0;4.9346,4.8619,0;4.1356,3.1119,0;3.1356,3.1119,0;3.2026,4.3619,0;
Duplicates	DB09021_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09021_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09021_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09021_p0.sdf