CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13950_p7 (11722)

Formula C₂₇H₂₇N₂O₃

MW 427.52

InChIKey HQVHOQAKMCMIIM-LFVBKUDVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.7517

PSA 44.9

MR 130.704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.83369

PM7_Total_Energy_ev -4930.57248

PM7_Electronic_Energy_ev -45845.4929

PM7_Dipole_Debye 21.4873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.395

PM7_LUMO_Energy_ev -4.297

PM7_COSMO_Area_square_ang 420.84

PM7_COSMO_Volue_cubic_ang 516.63

PM7_Electron_Affinity_ev 4.297

PM7_Ionization_Energy_ev 10.395

PM7_Energy_Gap_ev 6.098

PM7_Global_Hardness_ev 3.049

PM7_Global_Softness_ev 0.3279763857002296

PM7_Chemical_Potential_ev -7.346

PM7_Electronigativity_ev 7.346

PM7_Back_Donation_Energy_ev -0.76225

PM7_Electrophilicity_ev 8.849412266316826

OPENEYE_Name [(11~{R})-2-methyl-11-(morpholin-4-ium-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4(12),5,7-tetraen-3-yl]-(1-naphthyl)methanone

SMILES c1ccc2c(c1)cccc2C(=O)c3c4cccc5c4n(c3C)C(CO5)C[NH+]6CCOCC6

Canonical_SMILES O=C(c1c(C)n2c3c1cccc3OC[C@H]2C[NH+]1CCOCC1)c1cccc2c1cccc2

InChI 1/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/p+1/fC27H27N2O3/h28H/q+1

InChI_3D 1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/p+1/t20-/m1/s1

AuxInfo 1/1/N:26,1,2,3,4,5,7,6,9,8,10,20,21,22,23,27,24,18,11,25,12,14,13,17,15,16,19,29,28,30,32,31/E:(12,13)(14,15)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3;s4;d5s7;d6s11;s8;d9s12;s13;d13;d10s16;d15;s14s15;;;s20;s21;;s24;s18;s25;s16s18s25;s20s21s27;d19;s17s24;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s29;/rC:-1.6687,6.3463,0;-1.9342,5.3762,0;1.6823,5.4272,0;;-.7002,6.5974,0;-1.231,4.6574,0;.9744,6.1404,0;0,1.0089,0;1.4156,4.4574,0;.8707,-.4993,0;.0068,5.8879,0;-.2599,4.9182,0;.8707,1.5184,0;.4411,4.201,0;.8761,2.5245,0;1.7393,1.0052,0;1.7371,0,0;2.6262,2.5061,0;.1746,3.2372,0;6.9301,1.3904,0;7.7947,-.1138,0;7.8015,1.8914,0;8.6662,.3872,0;3.4805,-.0074,0;3.4848,1.0014,0;3.3415,3.2049,0;5.2079,.6959,0;2.6132,1.498,0;6.9311,.3904,0;-.7933,2.9861,0;2.6039,-.5053,0;8.674,1.3923,0;-2.0199,6.7022,0;-2.4182,5.2508,0;2.1659,5.5541,0;-.4326,-.2506,0;-.5684,7.0797,0;-1.363,4.1751,0;1.1063,6.6226,0;-.4337,1.2576,0;1.7672,4.1019,0;.8712,-.9993,0;6.4377,1.3036,0;6.7595,1.8604,0;8.115,-.4977,0;7.4718,-.4956,0;7.4801,2.2744,0;8.1222,2.275,0;9.1591,.4711,0;8.8354,-.0833,0;3.9733,.0769,0;3.6486,-.4783,0;3.6547,1.4717,0;2.9921,3.5625,0;3.6909,2.8472,0;3.6992,3.5543,0;5.2952,1.1882,0;5.1206,.2036,0;6.7587,-.079,0;

Duplicates DB13950_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13950_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13950_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13950_p7.sdf

Formula	C₂₇H₂₇N₂O₃
MW	427.52
InChIKey	HQVHOQAKMCMIIM-LFVBKUDVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.7517
PSA	44.9
MR	130.704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.83369
PM7_Total_Energy_ev	-4930.57248
PM7_Electronic_Energy_ev	-45845.4929
PM7_Dipole_Debye	21.4873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.395
PM7_LUMO_Energy_ev	-4.297
PM7_COSMO_Area_square_ang	420.84
PM7_COSMO_Volue_cubic_ang	516.63
PM7_Electron_Affinity_ev	4.297
PM7_Ionization_Energy_ev	10.395
PM7_Energy_Gap_ev	6.098
PM7_Global_Hardness_ev	3.049
PM7_Global_Softness_ev	0.3279763857002296
PM7_Chemical_Potential_ev	-7.346
PM7_Electronigativity_ev	7.346
PM7_Back_Donation_Energy_ev	-0.76225
PM7_Electrophilicity_ev	8.849412266316826
OPENEYE_Name	[(11~{R})-2-methyl-11-(morpholin-4-ium-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4(12),5,7-tetraen-3-yl]-(1-naphthyl)methanone
SMILES	c1ccc2c(c1)cccc2C(=O)c3c4cccc5c4n(c3C)C(CO5)C[NH+]6CCOCC6
Canonical_SMILES	O=C(c1c(C)n2c3c1cccc3OC[C@H]2C[NH+]1CCOCC1)c1cccc2c1cccc2
InChI	1/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/p+1/fC27H27N2O3/h28H/q+1
InChI_3D	1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/p+1/t20-/m1/s1
AuxInfo	1/1/N:26,1,2,3,4,5,7,6,9,8,10,20,21,22,23,27,24,18,11,25,12,14,13,17,15,16,19,29,28,30,32,31/E:(12,13)(14,15)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3;s4;d5s7;d6s11;s8;d9s12;s13;d13;d10s16;d15;s14s15;;;s20;s21;;s24;s18;s25;s16s18s25;s20s21s27;d19;s17s24;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s29;/rC:-1.6687,6.3463,0;-1.9342,5.3762,0;1.6823,5.4272,0;;-.7002,6.5974,0;-1.231,4.6574,0;.9744,6.1404,0;0,1.0089,0;1.4156,4.4574,0;.8707,-.4993,0;.0068,5.8879,0;-.2599,4.9182,0;.8707,1.5184,0;.4411,4.201,0;.8761,2.5245,0;1.7393,1.0052,0;1.7371,0,0;2.6262,2.5061,0;.1746,3.2372,0;6.9301,1.3904,0;7.7947,-.1138,0;7.8015,1.8914,0;8.6662,.3872,0;3.4805,-.0074,0;3.4848,1.0014,0;3.3415,3.2049,0;5.2079,.6959,0;2.6132,1.498,0;6.9311,.3904,0;-.7933,2.9861,0;2.6039,-.5053,0;8.674,1.3923,0;-2.0199,6.7022,0;-2.4182,5.2508,0;2.1659,5.5541,0;-.4326,-.2506,0;-.5684,7.0797,0;-1.363,4.1751,0;1.1063,6.6226,0;-.4337,1.2576,0;1.7672,4.1019,0;.8712,-.9993,0;6.4377,1.3036,0;6.7595,1.8604,0;8.115,-.4977,0;7.4718,-.4956,0;7.4801,2.2744,0;8.1222,2.275,0;9.1591,.4711,0;8.8354,-.0833,0;3.9733,.0769,0;3.6486,-.4783,0;3.6547,1.4717,0;2.9921,3.5625,0;3.6909,2.8472,0;3.6992,3.5543,0;5.2952,1.1882,0;5.1206,.2036,0;6.7587,-.079,0;
Duplicates	DB13950_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13950_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13950_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13950_p7.sdf