CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12879_p7 (10645)

Formula C₁₉H₁₈NO

MW 276.36

InChIKey QLMMOGWZCFQAPU-GAYFASHFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 2.4808

PSA 13.67

MR 88.2367

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 231.72095

PM7_Total_Energy_ev -3048.97043

PM7_Electronic_Energy_ev -23223.41143

PM7_Dipole_Debye 10.68515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.845

PM7_LUMO_Energy_ev -4.017

PM7_COSMO_Area_square_ang 309.33

PM7_COSMO_Volue_cubic_ang 359.91

PM7_Electron_Affinity_ev 4.017

PM7_Ionization_Energy_ev 11.845

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -7.931

PM7_Electronigativity_ev 7.931

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 8.035355263157895

OPENEYE_Name (~{S})-benzo[b][1]benzoxepin-5-ylmethyl-methyl-prop-2-ynyl-ammonium

SMILES C#CC[NH+](C)CC1=Cc2ccccc2Oc3c1cccc3

Canonical_SMILES C#CC[N@@H+](CC1=Cc2ccccc2Oc2c1cccc2)C

InChI 1/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3/p+1/fC19H18NO/h20H/q+1

InChI_3D 1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3/p+1

AuxInfo 1/1/N:1,17,2,3,4,5,6,7,8,9,10,18,15,19,11,16,12,13,14,20,21/F:m/rA:39cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;s3;s4;s5;s6;d7;d8;d9s11;d10s12;s11;s12d15;;s2;s16;s17s18s19;s13s14;s1;s3;s4;s5;s6;s7;s8;s9;s10;s15;s17;s17;s17;s18;s18;s19;s19;s20;/rC:5.4994,5.7009,0;5.0661,4.7996,0;;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;3.2984,3.4302,0;4.6329,3.8983,0;3.7665,2.0957,0;4.1997,2.997,0;2.8446,-1.0154,0;5.716,6.1515,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;3.0818,2.9795,0;3.515,3.8808,0;2.8478,3.6468,0;5.0836,3.6817,0;4.1823,4.1149,0;4.2172,1.8791,0;3.3159,2.3123,0;4.6504,2.7804,0;

Duplicates DB12879_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12879_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12879_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12879_p7.sdf

Formula	C₁₉H₁₈NO
MW	276.36
InChIKey	QLMMOGWZCFQAPU-GAYFASHFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	2.4808
PSA	13.67
MR	88.2367
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	231.72095
PM7_Total_Energy_ev	-3048.97043
PM7_Electronic_Energy_ev	-23223.41143
PM7_Dipole_Debye	10.68515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.845
PM7_LUMO_Energy_ev	-4.017
PM7_COSMO_Area_square_ang	309.33
PM7_COSMO_Volue_cubic_ang	359.91
PM7_Electron_Affinity_ev	4.017
PM7_Ionization_Energy_ev	11.845
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-7.931
PM7_Electronigativity_ev	7.931
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	8.035355263157895
OPENEYE_Name	(~{S})-benzo[b][1]benzoxepin-5-ylmethyl-methyl-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)CC1=Cc2ccccc2Oc3c1cccc3
Canonical_SMILES	C#CC[N@@H+](CC1=Cc2ccccc2Oc2c1cccc2)C
InChI	1/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3/p+1/fC19H18NO/h20H/q+1
InChI_3D	1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3/p+1
AuxInfo	1/1/N:1,17,2,3,4,5,6,7,8,9,10,18,15,19,11,16,12,13,14,20,21/F:m/rA:39cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;s3;s4;s5;s6;d7;d8;d9s11;d10s12;s11;s12d15;;s2;s16;s17s18s19;s13s14;s1;s3;s4;s5;s6;s7;s8;s9;s10;s15;s17;s17;s17;s18;s18;s19;s19;s20;/rC:5.4994,5.7009,0;5.0661,4.7996,0;;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;3.2984,3.4302,0;4.6329,3.8983,0;3.7665,2.0957,0;4.1997,2.997,0;2.8446,-1.0154,0;5.716,6.1515,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;3.0818,2.9795,0;3.515,3.8808,0;2.8478,3.6468,0;5.0836,3.6817,0;4.1823,4.1149,0;4.2172,1.8791,0;3.3159,2.3123,0;4.6504,2.7804,0;
Duplicates	DB12879_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12879_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12879_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12879_p7.sdf