CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04884_p0 (5242)

Formula C₂₁H₂₃NO

MW 305.42

InChIKey USRHYDPUVLEVMC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 4.9116

PSA 12.47

MR 97.051

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.10472

PM7_Total_Energy_ev -3370.18902

PM7_Electronic_Energy_ev -26353.65249

PM7_Dipole_Debye 1.00145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.279

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 354.19

PM7_COSMO_Volue_cubic_ang 397.84

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 8.279

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -4.386

PM7_Electronigativity_ev 4.386

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 2.4707161572052403

OPENEYE_Name (1~{S})-~{N},~{N}-dimethyl-3-(1-naphthyloxy)-1-phenyl-propan-1-amine

SMILES c1ccc(cc1)C(CCOc2cccc3c2cccc3)N(C)C

Canonical_SMILES CN([C@H](c1ccccc1)CCOc1cccc2c1cccc2)C

InChI 1/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3

InChI_3D 1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1

AuxInfo 1/0/N:17,18,1,4,5,2,3,6,7,10,11,9,8,12,19,20,13,15,14,21,16,22,23/E:(1,2)(4,5)(10,11)/rA:46cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;;;;s19;s15s19;s17s18s21;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:7.0815,.7678,0;;0,1.0057,0;6.0815,.7622,0;7.5817,1.6337,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.5765,1.6314,0;7.0768,2.5029,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;6.0716,2.5061,0;2.6012,1.5124,0;3.6903,4.8813,0;5.188,5.7514,0;4.3279,3.517,0;3.4632,3.0147,0;5.1926,4.0193,0;4.6903,4.884,0;2.5985,2.5124,0;7.3326,.3354,0;-.4327,-.2506,0;-.4337,1.2544,0;5.8333,.3282,0;8.0817,1.6343,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.0765,1.6286,0;7.3269,2.9358,0;3.9064,1.258,0;3.6916,4.3813,0;3.6889,5.3813,0;3.1903,4.88,0;4.7543,6.0002,0;5.6216,5.5025,0;5.4368,6.1851,0;4.0767,3.9494,0;4.5791,3.0847,0;3.2121,3.4471,0;3.7144,2.5824,0;5.6249,4.2705,0;

Duplicates DB04884_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04884_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04884_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04884_p0.sdf

Formula	C₂₁H₂₃NO
MW	305.42
InChIKey	USRHYDPUVLEVMC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	4.9116
PSA	12.47
MR	97.051
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.10472
PM7_Total_Energy_ev	-3370.18902
PM7_Electronic_Energy_ev	-26353.65249
PM7_Dipole_Debye	1.00145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.279
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	354.19
PM7_COSMO_Volue_cubic_ang	397.84
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	8.279
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-4.386
PM7_Electronigativity_ev	4.386
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	2.4707161572052403
OPENEYE_Name	(1~{S})-~{N},~{N}-dimethyl-3-(1-naphthyloxy)-1-phenyl-propan-1-amine
SMILES	c1ccc(cc1)C(CCOc2cccc3c2cccc3)N(C)C
Canonical_SMILES	CN([C@H](c1ccccc1)CCOc1cccc2c1cccc2)C
InChI	1/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3
InChI_3D	1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1
AuxInfo	1/0/N:17,18,1,4,5,2,3,6,7,10,11,9,8,12,19,20,13,15,14,21,16,22,23/E:(1,2)(4,5)(10,11)/rA:46cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;;;;s19;s15s19;s17s18s21;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:7.0815,.7678,0;;0,1.0057,0;6.0815,.7622,0;7.5817,1.6337,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.5765,1.6314,0;7.0768,2.5029,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;6.0716,2.5061,0;2.6012,1.5124,0;3.6903,4.8813,0;5.188,5.7514,0;4.3279,3.517,0;3.4632,3.0147,0;5.1926,4.0193,0;4.6903,4.884,0;2.5985,2.5124,0;7.3326,.3354,0;-.4327,-.2506,0;-.4337,1.2544,0;5.8333,.3282,0;8.0817,1.6343,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.0765,1.6286,0;7.3269,2.9358,0;3.9064,1.258,0;3.6916,4.3813,0;3.6889,5.3813,0;3.1903,4.88,0;4.7543,6.0002,0;5.6216,5.5025,0;5.4368,6.1851,0;4.0767,3.9494,0;4.5791,3.0847,0;3.2121,3.4471,0;3.7144,2.5824,0;5.6249,4.2705,0;
Duplicates	DB04884_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04884_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04884_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04884_p0.sdf