CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13950_p0 (11721)

Formula C₂₇H₂₆N₂O₃

MW 426.51

InChIKey HQVHOQAKMCMIIM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.5375

PSA 43.7

MR 129.742

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.39407

PM7_Total_Energy_ev -4923.7622

PM7_Electronic_Energy_ev -44937.72029

PM7_Dipole_Debye 3.01692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.391

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 422.55

PM7_COSMO_Volue_cubic_ang 511.23

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.391

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 2.729090243264452

OPENEYE_Name [(11~{R})-2-methyl-11-(morpholinomethyl)-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)CN6CCOCC6

Canonical_SMILES O=C(c1c(C)n2c3c1cccc3OC[C@H]2CN1CCOCC1)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

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/t20-/m1/s1

AuxInfo 1/0/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)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.2331,1.9942,0;5.6436,.3624,0;7.1785,1.6526,0;6.589,.0208,0;3.4805,-.0074,0;3.4848,1.0014,0;3.878,3.729,0;3.8246,1.9419,0;2.6132,1.498,0;5.4705,1.3473,0;-.7933,2.9861,0;2.6039,-.5053,0;7.3613,.6642,0;-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;5.8487,2.3139,0;6.4817,2.428,0;5.5575,-.1302,0;5.1436,.3621,0;7.2632,2.1454,0;7.6785,1.6558,0;6.9715,-.3012,0;6.3392,-.4123,0;3.9733,.0769,0;3.6486,-.4783,0;3.9771,.9141,0;3.5286,4.0866,0;4.2274,3.3713,0;4.2357,4.0784,0;3.9945,2.4122,0;3.3543,2.1118,0;

Duplicates DB13950_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13950_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13950_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13950_p0.sdf

Formula	C₂₇H₂₆N₂O₃
MW	426.51
InChIKey	HQVHOQAKMCMIIM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.5375
PSA	43.7
MR	129.742
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.39407
PM7_Total_Energy_ev	-4923.7622
PM7_Electronic_Energy_ev	-44937.72029
PM7_Dipole_Debye	3.01692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.391
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	422.55
PM7_COSMO_Volue_cubic_ang	511.23
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.391
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	2.729090243264452
OPENEYE_Name	[(11~{R})-2-methyl-11-(morpholinomethyl)-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)CN6CCOCC6
Canonical_SMILES	O=C(c1c(C)n2c3c1cccc3OC[C@H]2CN1CCOCC1)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
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/t20-/m1/s1
AuxInfo	1/0/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)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.2331,1.9942,0;5.6436,.3624,0;7.1785,1.6526,0;6.589,.0208,0;3.4805,-.0074,0;3.4848,1.0014,0;3.878,3.729,0;3.8246,1.9419,0;2.6132,1.498,0;5.4705,1.3473,0;-.7933,2.9861,0;2.6039,-.5053,0;7.3613,.6642,0;-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;5.8487,2.3139,0;6.4817,2.428,0;5.5575,-.1302,0;5.1436,.3621,0;7.2632,2.1454,0;7.6785,1.6558,0;6.9715,-.3012,0;6.3392,-.4123,0;3.9733,.0769,0;3.6486,-.4783,0;3.9771,.9141,0;3.5286,4.0866,0;4.2274,3.3713,0;4.2357,4.0784,0;3.9945,2.4122,0;3.3543,2.1118,0;
Duplicates	DB13950_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13950_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13950_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13950_p0.sdf