CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09307_s0_p7 (8950)

Formula C₂₀H₂₄NO

MW 294.42

InChIKey FDXQKWSTUZCCTM-YPIOZKOBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 2.156

PSA 36.84

MR 90.7382

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.2417

PM7_Total_Energy_ev -3255.4157

PM7_Electronic_Energy_ev -27075.34239

PM7_Dipole_Debye 17.1593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.504

PM7_LUMO_Energy_ev -3.828

PM7_COSMO_Area_square_ang 323.27

PM7_COSMO_Volue_cubic_ang 377.16

PM7_Electron_Affinity_ev 3.828

PM7_Ionization_Energy_ev 11.504

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -7.666

PM7_Electronigativity_ev 7.666

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 7.656013027618552

OPENEYE_Name [(2~{S})-2-hydroxy-3-(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]-methyl-ammonium

SMILES c1ccc2c(c1)C3c4ccccc4C2(CC3)CC(C[NH2+]C)O

Canonical_SMILES C[NH2+]C[C@H](C[C@]12CC[C@H](c3c1cccc3)c1c2cccc1)O

InChI 1/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3/p+1/fC20H24NO/h21H/q+1

InChI_3D 1S/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3/p+1/t14-,15-,20-/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,13,14,18,19,20,15,9,10,11,12,16,21,22/E:(2,3)(4,5)(6,7)(8,9)(16,17)(18,19)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s9s10s13;s11s12s14;;s16;;s18s19;s17s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s21;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;4.3877,-.0354,0;4.4159,1.3678,0;3.6356,-.6944,0;3.6356,2.1119,0;3.6356,7.1119,0;3.6356,3.1119,0;3.6356,5.1119,0;3.6356,4.1119,0;3.6356,6.1119,0;2.6356,4.1119,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;4.8749,.0769,0;4.6155,-.4805,0;4.6619,1.8031,0;4.8981,1.2357,0;3.6361,-1.1944,0;3.1356,7.1119,0;4.1356,7.1119,0;3.6356,7.6119,0;3.1356,3.1119,0;4.1356,3.1119,0;3.1356,5.1119,0;4.1356,5.1119,0;4.1356,4.1119,0;4.1356,6.1119,0;2.3856,3.6789,0;3.1356,6.1119,0;

Duplicates DB09307_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09307_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09307_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09307_s0_p7.sdf

Formula	C₂₀H₂₄NO
MW	294.42
InChIKey	FDXQKWSTUZCCTM-YPIOZKOBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	2.156
PSA	36.84
MR	90.7382
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.2417
PM7_Total_Energy_ev	-3255.4157
PM7_Electronic_Energy_ev	-27075.34239
PM7_Dipole_Debye	17.1593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.504
PM7_LUMO_Energy_ev	-3.828
PM7_COSMO_Area_square_ang	323.27
PM7_COSMO_Volue_cubic_ang	377.16
PM7_Electron_Affinity_ev	3.828
PM7_Ionization_Energy_ev	11.504
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-7.666
PM7_Electronigativity_ev	7.666
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	7.656013027618552
OPENEYE_Name	[(2~{S})-2-hydroxy-3-(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]-methyl-ammonium
SMILES	c1ccc2c(c1)C3c4ccccc4C2(CC3)CC(C[NH2+]C)O
Canonical_SMILES	C[NH2+]C[C@H](C[C@]12CC[C@H](c3c1cccc3)c1c2cccc1)O
InChI	1/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3/p+1/fC20H24NO/h21H/q+1
InChI_3D	1S/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3/p+1/t14-,15-,20-/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,13,14,18,19,20,15,9,10,11,12,16,21,22/E:(2,3)(4,5)(6,7)(8,9)(16,17)(18,19)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s9s10s13;s11s12s14;;s16;;s18s19;s17s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s21;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;4.3877,-.0354,0;4.4159,1.3678,0;3.6356,-.6944,0;3.6356,2.1119,0;3.6356,7.1119,0;3.6356,3.1119,0;3.6356,5.1119,0;3.6356,4.1119,0;3.6356,6.1119,0;2.6356,4.1119,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;4.8749,.0769,0;4.6155,-.4805,0;4.6619,1.8031,0;4.8981,1.2357,0;3.6361,-1.1944,0;3.1356,7.1119,0;4.1356,7.1119,0;3.6356,7.6119,0;3.1356,3.1119,0;4.1356,3.1119,0;3.1356,5.1119,0;4.1356,5.1119,0;4.1356,4.1119,0;4.1356,6.1119,0;2.3856,3.6789,0;3.1356,6.1119,0;
Duplicates	DB09307_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09307_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09307_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09307_s0_p7.sdf