CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00514_p0 (547)

Formula C₁₈H₂₅NO

MW 271.4

InChIKey MKXZASYAUGDDCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 3

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 0

XLogP3 0

XLogP 3.7

logP 3.3213

PSA 12.47

MR 86.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.50333

PM7_Total_Energy_ev -3030.08361

PM7_Electronic_Energy_ev -25224.13795

PM7_Dipole_Debye 2.0327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev 0.411

PM7_COSMO_Area_square_ang 289.14

PM7_COSMO_Volue_cubic_ang 348.04

PM7_Electron_Affinity_ev -0.411

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 8.792

PM7_Global_Hardness_ev 4.396

PM7_Global_Softness_ev 0.22747952684258416

PM7_Chemical_Potential_ev -3.985

PM7_Electronigativity_ev 3.985

PM7_Back_Donation_Energy_ev -1.099

PM7_Electrophilicity_ev 1.806213034576888

OPENEYE_Name (1~{S},9~{S},10~{S},17~{R})-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene

SMILES c1cc(cc2c1CC3C4C2(CCCC4)CCN3C)OC

Canonical_SMILES COc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@H](C2)N(CC1)C

InChI 1/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3

InChI_3D 1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1

AuxInfo 1/0/N:17,18,8,9,10,1,2,11,12,13,7,3,4,6,14,5,15,16,19,20/rA:45cCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;s8;s9;;s12;s10;s7s14;s5s11s12s14;;;s13s15s17;s6s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:.5188,.8993,0;;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;2.0743,1.7953,0;5.033,.5095,0;4.5147,-.3846,0;4.5186,1.4084,0;3.4818,-.38,0;2.0743,1.033,0;1.5521,1.931,0;3.4878,1.4053,0;2.9436,2.2895,0;2.9694,.5112,0;1.8315,3.794,0;-.976,-1.7674,0;2.0743,2.8239,0;.024,-1.7654,0;.2681,1.3319,0;-.5,-.0008,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.9841,-.5569,0;4.4261,-.8767,0;4.4314,1.9007,0;4.9887,1.5787,0;3.5669,-.8727,0;3.0115,-.5497,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.7381,.9724,0;3.2971,2.6431,0;2.3166,3.9154,0;1.3465,3.6726,0;1.7102,4.279,0;-.977,-1.2674,0;-.975,-2.2674,0;-1.476,-1.7684,0;

Duplicates DB00514_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00514_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00514_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00514_p0.sdf

Formula	C₁₈H₂₅NO
MW	271.4
InChIKey	MKXZASYAUGDDCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	3
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	0
XLogP3	0
XLogP	3.7
logP	3.3213
PSA	12.47
MR	86.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.50333
PM7_Total_Energy_ev	-3030.08361
PM7_Electronic_Energy_ev	-25224.13795
PM7_Dipole_Debye	2.0327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	0.411
PM7_COSMO_Area_square_ang	289.14
PM7_COSMO_Volue_cubic_ang	348.04
PM7_Electron_Affinity_ev	-0.411
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	8.792
PM7_Global_Hardness_ev	4.396
PM7_Global_Softness_ev	0.22747952684258416
PM7_Chemical_Potential_ev	-3.985
PM7_Electronigativity_ev	3.985
PM7_Back_Donation_Energy_ev	-1.099
PM7_Electrophilicity_ev	1.806213034576888
OPENEYE_Name	(1~{S},9~{S},10~{S},17~{R})-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene
SMILES	c1cc(cc2c1CC3C4C2(CCCC4)CCN3C)OC
Canonical_SMILES	COc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@H](C2)N(CC1)C
InChI	1/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3
InChI_3D	1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
AuxInfo	1/0/N:17,18,8,9,10,1,2,11,12,13,7,3,4,6,14,5,15,16,19,20/rA:45cCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;s8;s9;;s12;s10;s7s14;s5s11s12s14;;;s13s15s17;s6s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;/rC:.5188,.8993,0;;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;2.0743,1.7953,0;5.033,.5095,0;4.5147,-.3846,0;4.5186,1.4084,0;3.4818,-.38,0;2.0743,1.033,0;1.5521,1.931,0;3.4878,1.4053,0;2.9436,2.2895,0;2.9694,.5112,0;1.8315,3.794,0;-.976,-1.7674,0;2.0743,2.8239,0;.024,-1.7654,0;.2681,1.3319,0;-.5,-.0008,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.9841,-.5569,0;4.4261,-.8767,0;4.4314,1.9007,0;4.9887,1.5787,0;3.5669,-.8727,0;3.0115,-.5497,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.7381,.9724,0;3.2971,2.6431,0;2.3166,3.9154,0;1.3465,3.6726,0;1.7102,4.279,0;-.977,-1.2674,0;-.975,-2.2674,0;-1.476,-1.7684,0;
Duplicates	DB00514_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00514_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00514_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00514_p0.sdf