CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13479_p7 (11234)

Formula C₁₉H₂₅N₂

MW 281.42

InChIKey MXHODDGKGSGCDI-KUNGAOKSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 3.9411

PSA 7.68

MR 94.8307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.55424

PM7_Total_Energy_ev -3036.3877

PM7_Electronic_Energy_ev -24584.75355

PM7_Dipole_Debye 12.53489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.003

PM7_LUMO_Energy_ev -3.717

PM7_COSMO_Area_square_ang 325.63

PM7_COSMO_Volue_cubic_ang 382.05

PM7_Electron_Affinity_ev 3.717

PM7_Ionization_Energy_ev 11.003

PM7_Energy_Gap_ev 7.286

PM7_Global_Hardness_ev 3.643

PM7_Global_Softness_ev 0.2744990392533626

PM7_Chemical_Potential_ev -7.36

PM7_Electronigativity_ev 7.36

PM7_Back_Donation_Energy_ev -0.91075

PM7_Electrophilicity_ev 7.434751578369475

OPENEYE_Name ~{N}-benzyl-~{N}-(2-pyrrolidin-1-ium-1-ylethyl)aniline

SMILES c1ccc(cc1)CN(c2ccccc2)CC[NH+]3CCCC3

Canonical_SMILES c1ccc(cc1)N(Cc1ccccc1)CC[NH+]1CCCC1

InChI 1/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2/p+1/fC19H25N2/h20H/q+1

InChI_3D 1S/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,13,14,7,8,9,10,15,16,18,19,17,11,12,20,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s11;;s18;s15s16s18;s12s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.7835,8.1407,0;-4.9577,3.6917,0;-.1106,7.401,0;-1.7618,7.9335,0;-4.6535,4.6443,0;-4.2891,2.948,0;-.4191,6.4443,0;-2.0703,6.9769,0;-3.6707,4.8554,0;-3.3063,3.1591,0;-1.4006,6.2274,0;-2.9922,4.1139,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.7075,5.2757,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0145,4.3239,0;-.63,8.6166,0;-5.4466,3.5867,0;.3781,7.5067,0;-2.0966,8.3049,0;-4.9894,5.0147,0;-4.4433,2.4724,0;-.0826,6.0744,0;-2.5595,6.8733,0;-3.5187,5.3317,0;-2.9721,2.7873,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.2317,5.1222,0;-2.1834,5.4291,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;

Duplicates DB13479_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13479_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13479_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13479_p7.sdf

Formula	C₁₉H₂₅N₂
MW	281.42
InChIKey	MXHODDGKGSGCDI-KUNGAOKSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	3.9411
PSA	7.68
MR	94.8307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.55424
PM7_Total_Energy_ev	-3036.3877
PM7_Electronic_Energy_ev	-24584.75355
PM7_Dipole_Debye	12.53489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.003
PM7_LUMO_Energy_ev	-3.717
PM7_COSMO_Area_square_ang	325.63
PM7_COSMO_Volue_cubic_ang	382.05
PM7_Electron_Affinity_ev	3.717
PM7_Ionization_Energy_ev	11.003
PM7_Energy_Gap_ev	7.286
PM7_Global_Hardness_ev	3.643
PM7_Global_Softness_ev	0.2744990392533626
PM7_Chemical_Potential_ev	-7.36
PM7_Electronigativity_ev	7.36
PM7_Back_Donation_Energy_ev	-0.91075
PM7_Electrophilicity_ev	7.434751578369475
OPENEYE_Name	~{N}-benzyl-~{N}-(2-pyrrolidin-1-ium-1-ylethyl)aniline
SMILES	c1ccc(cc1)CN(c2ccccc2)CC[NH+]3CCCC3
Canonical_SMILES	c1ccc(cc1)N(Cc1ccccc1)CC[NH+]1CCCC1
InChI	1/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2/p+1/fC19H25N2/h20H/q+1
InChI_3D	1S/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,13,14,7,8,9,10,15,16,18,19,17,11,12,20,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s11;;s18;s15s16s18;s12s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.7835,8.1407,0;-4.9577,3.6917,0;-.1106,7.401,0;-1.7618,7.9335,0;-4.6535,4.6443,0;-4.2891,2.948,0;-.4191,6.4443,0;-2.0703,6.9769,0;-3.6707,4.8554,0;-3.3063,3.1591,0;-1.4006,6.2274,0;-2.9922,4.1139,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.7075,5.2757,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0145,4.3239,0;-.63,8.6166,0;-5.4466,3.5867,0;.3781,7.5067,0;-2.0966,8.3049,0;-4.9894,5.0147,0;-4.4433,2.4724,0;-.0826,6.0744,0;-2.5595,6.8733,0;-3.5187,5.3317,0;-2.9721,2.7873,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.2317,5.1222,0;-2.1834,5.4291,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;
Duplicates	DB13479_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13479_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13479_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13479_p7.sdf