CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00854_p7 (975)

Formula C₁₇H₂₄NO

MW 258.38

InChIKey JAQUASYNZVUNQP-BBACLPDCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.2325

PSA 24.67

MR 82.9747

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.54874

PM7_Total_Energy_ev -2887.89425

PM7_Electronic_Energy_ev -23728.60893

PM7_Dipole_Debye 10.85892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.84

PM7_LUMO_Energy_ev -3.59

PM7_COSMO_Area_square_ang 271.85

PM7_COSMO_Volue_cubic_ang 329.89

PM7_Electron_Affinity_ev 3.59

PM7_Ionization_Energy_ev 11.84

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -7.715

PM7_Electronigativity_ev 7.715

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 7.214693939393939

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

SMILES c1cc(cc2c1CC3C4C2(CCCC4)CC[NH+]3C)O

Canonical_SMILES Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)[N@H+](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/p+1/fC17H24NO/h18H/q+1

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/p+1/t14-,16+,17+/m0/s1

AuxInfo 1/1/N:17,8,9,10,1,2,11,12,13,7,3,4,6,14,5,15,16,18,19/F:m/rA:43cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;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;2.5917,3.6796,0;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;2.1639,3.9383,0;2.8505,4.1075,0;3.0196,3.4209,0;.2749,-2.1979,0;1.6446,3.0795,0;

Duplicates DB00854_p7;DB14682_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00854_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00854_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00854_p7.sdf

Formula	C₁₇H₂₄NO
MW	258.38
InChIKey	JAQUASYNZVUNQP-BBACLPDCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.2325
PSA	24.67
MR	82.9747
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.54874
PM7_Total_Energy_ev	-2887.89425
PM7_Electronic_Energy_ev	-23728.60893
PM7_Dipole_Debye	10.85892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.84
PM7_LUMO_Energy_ev	-3.59
PM7_COSMO_Area_square_ang	271.85
PM7_COSMO_Volue_cubic_ang	329.89
PM7_Electron_Affinity_ev	3.59
PM7_Ionization_Energy_ev	11.84
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-7.715
PM7_Electronigativity_ev	7.715
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	7.214693939393939
OPENEYE_Name	(1~{R},9~{R},10~{R},17~{S})-17-methyl-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol
SMILES	c1cc(cc2c1CC3C4C2(CCCC4)CC[NH+]3C)O
Canonical_SMILES	Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)[N@H+](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/p+1/fC17H24NO/h18H/q+1
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/p+1/t14-,16+,17+/m0/s1
AuxInfo	1/1/N:17,8,9,10,1,2,11,12,13,7,3,4,6,14,5,15,16,18,19/F:m/rA:43cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;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;2.5917,3.6796,0;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;2.1639,3.9383,0;2.8505,4.1075,0;3.0196,3.4209,0;.2749,-2.1979,0;1.6446,3.0795,0;
Duplicates	DB00854_p7;DB14682_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00854_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00854_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00854_p7.sdf