CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04884_p7 (5243)

Formula C₂₁H₂₄NO

MW 306.43

InChIKey USRHYDPUVLEVMC-RILUTKMQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.19

logP 3.4945

PSA 13.67

MR 98.3087

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.38553

PM7_Total_Energy_ev -3377.29612

PM7_Electronic_Energy_ev -26710.05855

PM7_Dipole_Debye 18.03939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.28

PM7_LUMO_Energy_ev -4.163

PM7_COSMO_Area_square_ang 357.19

PM7_COSMO_Volue_cubic_ang 402.9

PM7_Electron_Affinity_ev 4.163

PM7_Ionization_Energy_ev 10.28

PM7_Energy_Gap_ev 6.117

PM7_Global_Hardness_ev 3.0585

PM7_Global_Softness_ev 0.3269576589831617

PM7_Chemical_Potential_ev -7.2215

PM7_Electronigativity_ev 7.2215

PM7_Back_Donation_Energy_ev -0.764625

PM7_Electrophilicity_ev 8.525431134543076

OPENEYE_Name dimethyl-[(1~{S})-3-(1-naphthyloxy)-1-phenyl-propyl]ammonium

SMILES c1ccc(cc1)C(CCOc2cccc3c2cccc3)[NH+](C)C

Canonical_SMILES C[NH+]([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/p+1/fC21H24NO/h22H/q+1

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/p+1/t20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;5.555,5.3863,0;6.922,5.024,0;4.3279,3.517,0;3.4632,3.0147,0;5.1926,4.0193,0;6.0573,4.5216,0;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;5.1226,5.1352,0;5.9873,5.6375,0;5.3038,5.8187,0;6.6708,5.4563,0;7.1731,4.5916,0;7.3543,5.2751,0;4.0767,3.9494,0;4.5791,3.0847,0;3.2121,3.4471,0;3.7144,2.5824,0;4.9414,4.4517,0;6.3084,4.0893,0;

Duplicates DB04884_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04884_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04884_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04884_p7.sdf

Formula	C₂₁H₂₄NO
MW	306.43
InChIKey	USRHYDPUVLEVMC-RILUTKMQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.19
logP	3.4945
PSA	13.67
MR	98.3087
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.38553
PM7_Total_Energy_ev	-3377.29612
PM7_Electronic_Energy_ev	-26710.05855
PM7_Dipole_Debye	18.03939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.28
PM7_LUMO_Energy_ev	-4.163
PM7_COSMO_Area_square_ang	357.19
PM7_COSMO_Volue_cubic_ang	402.9
PM7_Electron_Affinity_ev	4.163
PM7_Ionization_Energy_ev	10.28
PM7_Energy_Gap_ev	6.117
PM7_Global_Hardness_ev	3.0585
PM7_Global_Softness_ev	0.3269576589831617
PM7_Chemical_Potential_ev	-7.2215
PM7_Electronigativity_ev	7.2215
PM7_Back_Donation_Energy_ev	-0.764625
PM7_Electrophilicity_ev	8.525431134543076
OPENEYE_Name	dimethyl-[(1~{S})-3-(1-naphthyloxy)-1-phenyl-propyl]ammonium
SMILES	c1ccc(cc1)C(CCOc2cccc3c2cccc3)[NH+](C)C
Canonical_SMILES	C[NH+]([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/p+1/fC21H24NO/h22H/q+1
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/p+1/t20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;5.555,5.3863,0;6.922,5.024,0;4.3279,3.517,0;3.4632,3.0147,0;5.1926,4.0193,0;6.0573,4.5216,0;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;5.1226,5.1352,0;5.9873,5.6375,0;5.3038,5.8187,0;6.6708,5.4563,0;7.1731,4.5916,0;7.3543,5.2751,0;4.0767,3.9494,0;4.5791,3.0847,0;3.2121,3.4471,0;3.7144,2.5824,0;4.9414,4.4517,0;6.3084,4.0893,0;
Duplicates	DB04884_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04884_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04884_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04884_p7.sdf