CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00854_p0 (974)

Formula C₁₇H₂₃NO

MW 257.37

InChIKey JAQUASYNZVUNQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.0183

PSA 23.47

MR 82.012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.33736

PM7_Total_Energy_ev -2880.60188

PM7_Electronic_Energy_ev -23330.80193

PM7_Dipole_Debye 0.91746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev 0.253

PM7_COSMO_Area_square_ang 270.46

PM7_COSMO_Volue_cubic_ang 325.95

PM7_Electron_Affinity_ev -0.253

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 8.747

PM7_Global_Hardness_ev 4.3735

PM7_Global_Softness_ev 0.22864982279638732

PM7_Chemical_Potential_ev -4.1205

PM7_Electronigativity_ev 4.1205

PM7_Back_Donation_Energy_ev -1.093375

PM7_Electrophilicity_ev 1.9410678232536869

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

SMILES c1cc(cc2c1CC3C4C2(CCCC4)CCN3C)O

Canonical_SMILES Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)N(CC1)C

InChI 1/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3

InChI_3D 1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1

AuxInfo 1/0/N:17,8,9,10,1,2,11,12,13,7,3,4,6,14,5,15,16,18,19/rA:42cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;s8;s9;;s12;s10;s7s14;s5s11s12s14;;s13s15s17;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s19;/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;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;.2749,-2.1979,0;

Duplicates DB00854_p0;DB14682_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00854_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00854_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00854_p0.sdf

Formula	C₁₇H₂₃NO
MW	257.37
InChIKey	JAQUASYNZVUNQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.0183
PSA	23.47
MR	82.012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.33736
PM7_Total_Energy_ev	-2880.60188
PM7_Electronic_Energy_ev	-23330.80193
PM7_Dipole_Debye	0.91746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	0.253
PM7_COSMO_Area_square_ang	270.46
PM7_COSMO_Volue_cubic_ang	325.95
PM7_Electron_Affinity_ev	-0.253
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	8.747
PM7_Global_Hardness_ev	4.3735
PM7_Global_Softness_ev	0.22864982279638732
PM7_Chemical_Potential_ev	-4.1205
PM7_Electronigativity_ev	4.1205
PM7_Back_Donation_Energy_ev	-1.093375
PM7_Electrophilicity_ev	1.9410678232536869
OPENEYE_Name	(1~{R},9~{R},10~{R},17~{S})-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol
SMILES	c1cc(cc2c1CC3C4C2(CCCC4)CCN3C)O
Canonical_SMILES	Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)N(CC1)C
InChI	1/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3
InChI_3D	1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1
AuxInfo	1/0/N:17,8,9,10,1,2,11,12,13,7,3,4,6,14,5,15,16,18,19/rA:42cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;s8;s9;;s12;s10;s7s14;s5s11s12s14;;s13s15s17;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s19;/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;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;.2749,-2.1979,0;
Duplicates	DB00854_p0;DB14682_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00854_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00854_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00854_p0.sdf