CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17064_p0 (13321)

Formula C₂₃H₂₅NO

MW 331.46

InChIKey JSASWRWALCMOQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.45

logP 5.3232

PSA 20.31

MR 105.561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.50186

PM7_Total_Energy_ev -3643.39101

PM7_Electronic_Energy_ev -29097.43837

PM7_Dipole_Debye 1.51867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 381.13

PM7_COSMO_Volue_cubic_ang 435.84

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 3.143999256048648

OPENEYE_Name 3-[benzyl(isopropyl)amino]-1-(2-naphthyl)propan-1-one

SMILES c1ccc(cc1)CN(CCC(=O)c2ccc3ccccc3c2)C(C)C

Canonical_SMILES CC(N(Cc1ccccc1)CCC(=O)c1ccc2c(c1)cccc2)C

InChI 1/C23H25NO/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22/h3-13,16,18H,14-15,17H2,1-2H3

InChI_3D 1S/C23H25NO/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22/h3-13,16,18H,14-15,17H2,1-2H3

AuxInfo 1/0/N:18,19,1,4,5,2,3,10,11,6,7,8,9,21,22,12,20,23,16,13,14,15,17,24,25/E:(1,2)(4,5)(8,9)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;d6s8;d7s12s13;s9d12;d10s11;s15;;;s16;s17;s21;s18s19;s20s22s23;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:4.1989,6.2133,0;;0,1.0057,0;3.6967,5.3485,0;5.199,6.2164,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;4.1995,4.4781,0;5.7018,5.346,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.2046,4.4725,0;4.3394,1.5081,0;7.2048,3.741,0;7.2054,1.741,0;5.7049,3.6066,0;5.2056,1.0084,0;5.7053,1.8745,0;7.2051,2.741,0;6.2051,2.7407,0;4.3391,2.5081,0;3.9488,6.6462,0;-.4327,-.2506,0;-.4337,1.2544,0;3.1967,5.3491,0;5.4482,6.6499,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;3.9483,4.0458,0;6.2018,5.3476,0;2.5999,2.0124,0;6.7048,3.7408,0;7.7048,3.7411,0;7.2047,4.241,0;6.7054,1.7408,0;7.7054,1.7411,0;7.2055,1.241,0;5.2719,3.3565,0;6.1378,3.8567,0;4.9557,.5753,0;5.6386,.7585,0;6.1384,1.6246,0;5.2722,2.1244,0;7.7051,2.7411,0;

Duplicates DB17064_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17064_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17064_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17064_p0.sdf

Formula	C₂₃H₂₅NO
MW	331.46
InChIKey	JSASWRWALCMOQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.45
logP	5.3232
PSA	20.31
MR	105.561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.50186
PM7_Total_Energy_ev	-3643.39101
PM7_Electronic_Energy_ev	-29097.43837
PM7_Dipole_Debye	1.51867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	381.13
PM7_COSMO_Volue_cubic_ang	435.84
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	3.143999256048648
OPENEYE_Name	3-[benzyl(isopropyl)amino]-1-(2-naphthyl)propan-1-one
SMILES	c1ccc(cc1)CN(CCC(=O)c2ccc3ccccc3c2)C(C)C
Canonical_SMILES	CC(N(Cc1ccccc1)CCC(=O)c1ccc2c(c1)cccc2)C
InChI	1/C23H25NO/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22/h3-13,16,18H,14-15,17H2,1-2H3
InChI_3D	1S/C23H25NO/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22/h3-13,16,18H,14-15,17H2,1-2H3
AuxInfo	1/0/N:18,19,1,4,5,2,3,10,11,6,7,8,9,21,22,12,20,23,16,13,14,15,17,24,25/E:(1,2)(4,5)(8,9)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;d6s8;d7s12s13;s9d12;d10s11;s15;;;s16;s17;s21;s18s19;s20s22s23;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:4.1989,6.2133,0;;0,1.0057,0;3.6967,5.3485,0;5.199,6.2164,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;4.1995,4.4781,0;5.7018,5.346,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.2046,4.4725,0;4.3394,1.5081,0;7.2048,3.741,0;7.2054,1.741,0;5.7049,3.6066,0;5.2056,1.0084,0;5.7053,1.8745,0;7.2051,2.741,0;6.2051,2.7407,0;4.3391,2.5081,0;3.9488,6.6462,0;-.4327,-.2506,0;-.4337,1.2544,0;3.1967,5.3491,0;5.4482,6.6499,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;3.9483,4.0458,0;6.2018,5.3476,0;2.5999,2.0124,0;6.7048,3.7408,0;7.7048,3.7411,0;7.2047,4.241,0;6.7054,1.7408,0;7.7054,1.7411,0;7.2055,1.241,0;5.2719,3.3565,0;6.1378,3.8567,0;4.9557,.5753,0;5.6386,.7585,0;6.1384,1.6246,0;5.2722,2.1244,0;7.7051,2.7411,0;
Duplicates	DB17064_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17064_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17064_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17064_p0.sdf