CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09307_s0_p0 (8949)

Formula C₂₀H₂₃NO

MW 293.41

InChIKey FDXQKWSTUZCCTM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.5731

PSA 32.26

MR 89.4805

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.17609

PM7_Total_Energy_ev -3248.18055

PM7_Electronic_Energy_ev -26676.47718

PM7_Dipole_Debye 3.11611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev 0.263

PM7_COSMO_Area_square_ang 320.34

PM7_COSMO_Volue_cubic_ang 375.53

PM7_Electron_Affinity_ev -0.263

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 9.35

PM7_Global_Hardness_ev 4.675

PM7_Global_Softness_ev 0.21390374331550802

PM7_Chemical_Potential_ev -4.412

PM7_Electronigativity_ev 4.412

PM7_Back_Donation_Energy_ev -1.16875

PM7_Electrophilicity_ev 2.0818977540106953

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

SMILES c1ccc2c(c1)C3c4ccccc4C2(CC3)CC(CNC)O

Canonical_SMILES CNC[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

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/t14-,15-,20-/m0/s1

AuxInfo 1/0/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)/rA:45cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.5016,6.6119,0;3.6356,3.1119,0;3.6356,5.1119,0;3.6356,4.1119,0;3.6356,6.1119,0;4.6356,4.1119,0;-.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;4.2516,7.0449,0;4.7516,6.1789,0;4.9346,6.8619,0;4.1356,3.1119,0;3.1356,3.1119,0;3.1356,5.1119,0;4.1356,5.1119,0;3.1356,4.1119,0;3.2026,6.3619,0;4.8856,3.6789,0;

Duplicates DB09307_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09307_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09307_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09307_s0_p0.sdf

Formula	C₂₀H₂₃NO
MW	293.41
InChIKey	FDXQKWSTUZCCTM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.5731
PSA	32.26
MR	89.4805
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.17609
PM7_Total_Energy_ev	-3248.18055
PM7_Electronic_Energy_ev	-26676.47718
PM7_Dipole_Debye	3.11611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	0.263
PM7_COSMO_Area_square_ang	320.34
PM7_COSMO_Volue_cubic_ang	375.53
PM7_Electron_Affinity_ev	-0.263
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	9.35
PM7_Global_Hardness_ev	4.675
PM7_Global_Softness_ev	0.21390374331550802
PM7_Chemical_Potential_ev	-4.412
PM7_Electronigativity_ev	4.412
PM7_Back_Donation_Energy_ev	-1.16875
PM7_Electrophilicity_ev	2.0818977540106953
OPENEYE_Name	(2~{S})-1-(methylamino)-3-(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-ol
SMILES	c1ccc2c(c1)C3c4ccccc4C2(CC3)CC(CNC)O
Canonical_SMILES	CNC[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
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/t14-,15-,20-/m0/s1
AuxInfo	1/0/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)/rA:45cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.5016,6.6119,0;3.6356,3.1119,0;3.6356,5.1119,0;3.6356,4.1119,0;3.6356,6.1119,0;4.6356,4.1119,0;-.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;4.2516,7.0449,0;4.7516,6.1789,0;4.9346,6.8619,0;4.1356,3.1119,0;3.1356,3.1119,0;3.1356,5.1119,0;4.1356,5.1119,0;3.1356,4.1119,0;3.2026,6.3619,0;4.8856,3.6789,0;
Duplicates	DB09307_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09307_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09307_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09307_s0_p0.sdf