CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00504_p0 (538)

Formula C₁₉H₂₅NO

MW 283.41

InChIKey OZYUPQUCAUTOBP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 3

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 3.67

logP 3.5745

PSA 23.47

MR 91.152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.58725

PM7_Total_Energy_ev -3152.59181

PM7_Electronic_Energy_ev -26528.93854

PM7_Dipole_Debye 1.00649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev 0.23

PM7_COSMO_Area_square_ang 303.21

PM7_COSMO_Volue_cubic_ang 365.15

PM7_Electron_Affinity_ev -0.23

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 8.815

PM7_Global_Hardness_ev 4.4075

PM7_Global_Softness_ev 0.22688598979013047

PM7_Chemical_Potential_ev -4.1775

PM7_Electronigativity_ev 4.1775

PM7_Back_Donation_Energy_ev -1.101875

PM7_Electrophilicity_ev 1.979751134429949

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

SMILES c1cc(cc2c1CC3C4C2(CCCC4)CCN3CC=C)O

Canonical_SMILES C=CCN1CC[C@@]23[C@H]([C@H]1Cc1c3cc(cc1)O)CCCC2

InChI 1/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2

InChI_3D 1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1

AuxInfo 1/0/N:7,8,10,11,12,1,2,13,14,19,15,9,3,4,6,16,5,17,18,20,21/rA:46cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s4;;s10;s10;s11;;s14;s12;s9s16;s5s13s14s16;s8;s15s17s19;s6;s1;s2;s3;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s21;/rC:.5188,.8993,0;;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;2.3075,5.4594,0;1.5888,4.7641,0;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;2.1862,5.9444,0;2.7883,5.3219,0;1.108,4.9015,0;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;.2749,-2.1979,0;

Duplicates DB00504_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00504_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00504_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00504_p0.sdf

Formula	C₁₉H₂₅NO
MW	283.41
InChIKey	OZYUPQUCAUTOBP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	3
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	3.67
logP	3.5745
PSA	23.47
MR	91.152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.58725
PM7_Total_Energy_ev	-3152.59181
PM7_Electronic_Energy_ev	-26528.93854
PM7_Dipole_Debye	1.00649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	0.23
PM7_COSMO_Area_square_ang	303.21
PM7_COSMO_Volue_cubic_ang	365.15
PM7_Electron_Affinity_ev	-0.23
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	8.815
PM7_Global_Hardness_ev	4.4075
PM7_Global_Softness_ev	0.22688598979013047
PM7_Chemical_Potential_ev	-4.1775
PM7_Electronigativity_ev	4.1775
PM7_Back_Donation_Energy_ev	-1.101875
PM7_Electrophilicity_ev	1.979751134429949
OPENEYE_Name	(1~{R},9~{R},10~{R},17~{R})-17-allyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol
SMILES	c1cc(cc2c1CC3C4C2(CCCC4)CCN3CC=C)O
Canonical_SMILES	C=CCN1CC[C@@]23[C@H]([C@H]1Cc1c3cc(cc1)O)CCCC2
InChI	1/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2
InChI_3D	1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1
AuxInfo	1/0/N:7,8,10,11,12,1,2,13,14,19,15,9,3,4,6,16,5,17,18,20,21/rA:46cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s4;;s10;s10;s11;;s14;s12;s9s16;s5s13s14s16;s8;s15s17s19;s6;s1;s2;s3;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s21;/rC:.5188,.8993,0;;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;2.3075,5.4594,0;1.5888,4.7641,0;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;2.1862,5.9444,0;2.7883,5.3219,0;1.108,4.9015,0;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;.2749,-2.1979,0;
Duplicates	DB00504_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00504_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00504_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00504_p0.sdf