CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09189_s0_p0 (8834)

Formula C₁₉H₂₄N₂

MW 280.41

InChIKey YFAIJBZEDDOCAN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.5515

PSA 15.27

MR 93.3937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.2252

PM7_Total_Energy_ev -3029.60931

PM7_Electronic_Energy_ev -23893.87309

PM7_Dipole_Debye 1.88166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.853

PM7_LUMO_Energy_ev 0.048

PM7_COSMO_Area_square_ang 332.62

PM7_COSMO_Volue_cubic_ang 372.74

PM7_Electron_Affinity_ev -0.048

PM7_Ionization_Energy_ev 7.853

PM7_Energy_Gap_ev 7.901

PM7_Global_Hardness_ev 3.9505

PM7_Global_Softness_ev 0.25313251487153526

PM7_Chemical_Potential_ev -3.9025

PM7_Electronigativity_ev 3.9025

PM7_Back_Donation_Energy_ev -0.987625

PM7_Electrophilicity_ev 1.927541608657132

OPENEYE_Name ~{N}-methyl-3-[(3~{S})-3-methyl-1-phenyl-indolin-3-yl]propan-1-amine

SMILES c1ccc(cc1)N2c3ccccc3C(C2)(C)CCCNC

Canonical_SMILES CNCCC[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

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/t19-/m1/s1

AuxInfo 1/0/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)/rA:45cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.2093,-1.1876,0;1.6544,-4.7756,0;2.287,-1.226,0;1.8802,-2.1395,0;1.4734,-3.0531,0;2.6938,1.3169,0;1.0666,-3.9666,0;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;4.4593,-.7546,0;3.9593,-1.6206,0;4.6423,-1.4376,0;1.2498,-5.0695,0;2.0589,-4.4818,0;1.9482,-5.1802,0;2.7438,-1.4294,0;1.8302,-1.0226,0;1.4235,-1.9361,0;2.337,-2.3429,0;1.0167,-2.8497,0;1.9302,-3.2565,0;.5694,-4.0188,0;

Duplicates DB09189_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09189_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09189_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09189_s0_p0.sdf

Formula	C₁₉H₂₄N₂
MW	280.41
InChIKey	YFAIJBZEDDOCAN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.5515
PSA	15.27
MR	93.3937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.2252
PM7_Total_Energy_ev	-3029.60931
PM7_Electronic_Energy_ev	-23893.87309
PM7_Dipole_Debye	1.88166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.853
PM7_LUMO_Energy_ev	0.048
PM7_COSMO_Area_square_ang	332.62
PM7_COSMO_Volue_cubic_ang	372.74
PM7_Electron_Affinity_ev	-0.048
PM7_Ionization_Energy_ev	7.853
PM7_Energy_Gap_ev	7.901
PM7_Global_Hardness_ev	3.9505
PM7_Global_Softness_ev	0.25313251487153526
PM7_Chemical_Potential_ev	-3.9025
PM7_Electronigativity_ev	3.9025
PM7_Back_Donation_Energy_ev	-0.987625
PM7_Electrophilicity_ev	1.927541608657132
OPENEYE_Name	~{N}-methyl-3-[(3~{S})-3-methyl-1-phenyl-indolin-3-yl]propan-1-amine
SMILES	c1ccc(cc1)N2c3ccccc3C(C2)(C)CCCNC
Canonical_SMILES	CNCCC[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
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/t19-/m1/s1
AuxInfo	1/0/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)/rA:45cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.2093,-1.1876,0;1.6544,-4.7756,0;2.287,-1.226,0;1.8802,-2.1395,0;1.4734,-3.0531,0;2.6938,1.3169,0;1.0666,-3.9666,0;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;4.4593,-.7546,0;3.9593,-1.6206,0;4.6423,-1.4376,0;1.2498,-5.0695,0;2.0589,-4.4818,0;1.9482,-5.1802,0;2.7438,-1.4294,0;1.8302,-1.0226,0;1.4235,-1.9361,0;2.337,-2.3429,0;1.0167,-2.8497,0;1.9302,-3.2565,0;.5694,-4.0188,0;
Duplicates	DB09189_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09189_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09189_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09189_s0_p0.sdf