CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09189_s0_p7 (8835)

Formula C₁₉H₂₅N₂

MW 281.42

InChIKey YFAIJBZEDDOCAN-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 5

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 3.1344

PSA 19.85

MR 94.6514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.16794

PM7_Total_Energy_ev -3036.5614

PM7_Electronic_Energy_ev -24213.23979

PM7_Dipole_Debye 25.43482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev -4.11

PM7_COSMO_Area_square_ang 336.54

PM7_COSMO_Volue_cubic_ang 378.08

PM7_Electron_Affinity_ev 4.11

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 5.752

PM7_Global_Hardness_ev 2.876

PM7_Global_Softness_ev 0.3477051460361613

PM7_Chemical_Potential_ev -6.986

PM7_Electronigativity_ev 6.986

PM7_Back_Donation_Energy_ev -0.719

PM7_Electrophilicity_ev 8.48473504867872

OPENEYE_Name methyl-[3-[(3~{S})-3-methyl-1-phenyl-indolin-3-yl]propyl]ammonium

SMILES c1ccc(cc1)N2c3ccccc3C(C2)(C)CCC[NH2+]C

Canonical_SMILES C[NH2+]CCC[C@]1(C)CN(c2c1cccc2)c1ccccc1

InChI 1/C19H24N2/c1-19(13-8-14-20-2)15-21(16-9-4-3-5-10-16)18-12-7-6-11-17(18)19/h3-7,9-12,20H,8,13-15H2,1-2H3/p+1/fC19H25N2/h20H/q+1

InChI_3D 1S/C19H24N2/c1-19(13-8-14-20-2)15-21(16-9-4-3-5-10-16)18-12-7-6-11-17(18)19/h3-7,9-12,20H,8,13-15H2,1-2H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:15,16,1,3,4,2,5,18,7,8,6,9,17,19,13,11,10,12,14,21,20/E:(4,5)(9,10)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s10s13;s14;;s14;s17;s18;s11s12s13;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;/rC:3.624,4.18,0;;4.2953,3.4388,0;2.6453,3.9749,0;0,1.0058,0;.868,-.4978,0;3.9847,2.4828,0;2.3346,3.0189,0;.868,1.5138,0;1.736,-.0012,0;3.0028,2.268,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;3.5598,-.8125,0;.3547,-5.5652,0;1.9819,-1.9112,0;1.5751,-2.8247,0;1.1683,-3.7382,0;2.6938,1.3169,0;.7615,-4.6517,0;3.7785,4.6555,0;-.4327,-.2506,0;4.7843,3.5434,0;2.3112,4.3469,0;-.4337,1.2545,0;.8677,-.9978,0;4.3204,2.1122,0;1.8453,2.9164,0;.868,2.0138,0;3.6573,.8369,0;3.6574,.1677,0;3.8098,-.3795,0;3.3098,-1.2455,0;3.9928,-1.0625,0;-.102,-5.3618,0;.8115,-5.7686,0;.1513,-6.022,0;1.5252,-1.7078,0;2.4387,-2.1146,0;1.1184,-2.6213,0;2.0319,-3.0281,0;.7116,-3.5348,0;1.6251,-3.9416,0;1.2183,-4.8551,0;.3048,-4.4483,0;

Duplicates DB09189_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09189_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09189_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09189_s0_p7.sdf

Formula	C₁₉H₂₅N₂
MW	281.42
InChIKey	YFAIJBZEDDOCAN-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	5
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	3.1344
PSA	19.85
MR	94.6514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.16794
PM7_Total_Energy_ev	-3036.5614
PM7_Electronic_Energy_ev	-24213.23979
PM7_Dipole_Debye	25.43482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	-4.11
PM7_COSMO_Area_square_ang	336.54
PM7_COSMO_Volue_cubic_ang	378.08
PM7_Electron_Affinity_ev	4.11
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	5.752
PM7_Global_Hardness_ev	2.876
PM7_Global_Softness_ev	0.3477051460361613
PM7_Chemical_Potential_ev	-6.986
PM7_Electronigativity_ev	6.986
PM7_Back_Donation_Energy_ev	-0.719
PM7_Electrophilicity_ev	8.48473504867872
OPENEYE_Name	methyl-[3-[(3~{S})-3-methyl-1-phenyl-indolin-3-yl]propyl]ammonium
SMILES	c1ccc(cc1)N2c3ccccc3C(C2)(C)CCC[NH2+]C
Canonical_SMILES	C[NH2+]CCC[C@]1(C)CN(c2c1cccc2)c1ccccc1
InChI	1/C19H24N2/c1-19(13-8-14-20-2)15-21(16-9-4-3-5-10-16)18-12-7-6-11-17(18)19/h3-7,9-12,20H,8,13-15H2,1-2H3/p+1/fC19H25N2/h20H/q+1
InChI_3D	1S/C19H24N2/c1-19(13-8-14-20-2)15-21(16-9-4-3-5-10-16)18-12-7-6-11-17(18)19/h3-7,9-12,20H,8,13-15H2,1-2H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:15,16,1,3,4,2,5,18,7,8,6,9,17,19,13,11,10,12,14,21,20/E:(4,5)(9,10)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s10s13;s14;;s14;s17;s18;s11s12s13;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;/rC:3.624,4.18,0;;4.2953,3.4388,0;2.6453,3.9749,0;0,1.0058,0;.868,-.4978,0;3.9847,2.4828,0;2.3346,3.0189,0;.868,1.5138,0;1.736,-.0012,0;3.0028,2.268,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;3.5598,-.8125,0;.3547,-5.5652,0;1.9819,-1.9112,0;1.5751,-2.8247,0;1.1683,-3.7382,0;2.6938,1.3169,0;.7615,-4.6517,0;3.7785,4.6555,0;-.4327,-.2506,0;4.7843,3.5434,0;2.3112,4.3469,0;-.4337,1.2545,0;.8677,-.9978,0;4.3204,2.1122,0;1.8453,2.9164,0;.868,2.0138,0;3.6573,.8369,0;3.6574,.1677,0;3.8098,-.3795,0;3.3098,-1.2455,0;3.9928,-1.0625,0;-.102,-5.3618,0;.8115,-5.7686,0;.1513,-6.022,0;1.5252,-1.7078,0;2.4387,-2.1146,0;1.1184,-2.6213,0;2.0319,-3.0281,0;.7116,-3.5348,0;1.6251,-3.9416,0;1.2183,-4.8551,0;.3048,-4.4483,0;
Duplicates	DB09189_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09189_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09189_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09189_s0_p7.sdf