CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15120_p7 (12251)

Formula C₂₃H₂₈N₃O₂

MW 378.49

InChIKey YFRBKEVUUCQYOW-NLRBSNCNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.1709

PSA 46.87

MR 117.915

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.33984

PM7_Total_Energy_ev -4345.13684

PM7_Electronic_Energy_ev -37119.29552

PM7_Dipole_Debye 13.56313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.658

PM7_LUMO_Energy_ev -3.218

PM7_COSMO_Area_square_ang 408

PM7_COSMO_Volue_cubic_ang 468.27

PM7_Electron_Affinity_ev 3.218

PM7_Ionization_Energy_ev 10.658

PM7_Energy_Gap_ev 7.44

PM7_Global_Hardness_ev 3.72

PM7_Global_Softness_ev 0.26881720430107525

PM7_Chemical_Potential_ev -6.938

PM7_Electronigativity_ev 6.938

PM7_Back_Donation_Energy_ev -0.93

PM7_Electrophilicity_ev 6.469871505376344

OPENEYE_Name 1-[6-[[(3~{R})-3-cyclobutyl-2,3,4,5-tetrahydro-1~{H}-3-benzazepin-3-ium-7-yl]oxy]-3-pyridyl]pyrrolidin-2-one

SMILES c1cc(cc2c1CC[NH+](CC2)C3CCC3)Oc4ccc(cn4)N5C(=O)CCC5

Canonical_SMILES O=C1CCCN1c1ccc(nc1)Oc1ccc2c(c1)CC[N@@H+](CC2)C1CCC1

InChI 1/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2/p+1/fC23H28N3O2/h25H/q+1

InChI_3D 1S/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2/p+1

AuxInfo 1/1/N:17,16,18,19,15,1,2,3,4,13,14,22,20,21,5,6,7,8,23,9,10,11,12,24,26,25,27,28/E:(3,4)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s5d7;s2d6;s3d5;s4;;s7;s8;s12;s15;;s17;s17;s13;s14;s16;s18s19;s6d11;s9s12s22;s20s21s23;d12;s10s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:3.0837,-1.0052,0;5.7094,3.4911,0;3.9567,-.5076,0;5.7054,2.4911,0;3.0895,1.006,0;3.9743,3.503,0;2.2192,-.5026,0;2.222,.5029,0;4.8483,3.9996,0;3.9596,.4979,0;4.8315,1.9945,0;5.6697,5.5824,0;1.4241,-1.1362,0;1.429,1.1418,0;5.3725,6.5371,0;4.3711,6.547,0;-2.7752,-.9279,0;-1.9922,-.3058,0;-2.1531,-1.7108,0;.436,-.9143,0;.4384,.9159,0;4.0499,5.5983,0;-1.3701,-1.0887,0;3.9615,2.4979,0;4.8566,4.9996,0;;6.6178,5.2644,0;4.8276,.9945,0;3.0816,-1.5052,0;6.1441,3.7382,0;4.3887,-.7594,0;6.1371,2.2388,0;3.0902,1.506,0;3.5438,3.7572,0;1.8153,-1.4476,0;1.2082,-1.5872,0;1.2129,1.5927,0;1.821,1.4522,0;5.3256,7.0349,0;5.8628,6.6354,0;3.8832,6.6566,0;4.4287,7.0437,0;-3.1666,-1.2389,0;-3.0862,-.5364,0;-2.3033,.0857,0;-1.6008,.0053,0;-1.842,-2.1023,0;-2.5445,-2.0219,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;3.7952,5.1681,0;3.5956,5.807,0;-1.0591,-1.4802,0;-.391,.3116,0;

Duplicates DB15120_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15120_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15120_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15120_p7.sdf

Formula	C₂₃H₂₈N₃O₂
MW	378.49
InChIKey	YFRBKEVUUCQYOW-NLRBSNCNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.1709
PSA	46.87
MR	117.915
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.33984
PM7_Total_Energy_ev	-4345.13684
PM7_Electronic_Energy_ev	-37119.29552
PM7_Dipole_Debye	13.56313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.658
PM7_LUMO_Energy_ev	-3.218
PM7_COSMO_Area_square_ang	408
PM7_COSMO_Volue_cubic_ang	468.27
PM7_Electron_Affinity_ev	3.218
PM7_Ionization_Energy_ev	10.658
PM7_Energy_Gap_ev	7.44
PM7_Global_Hardness_ev	3.72
PM7_Global_Softness_ev	0.26881720430107525
PM7_Chemical_Potential_ev	-6.938
PM7_Electronigativity_ev	6.938
PM7_Back_Donation_Energy_ev	-0.93
PM7_Electrophilicity_ev	6.469871505376344
OPENEYE_Name	1-[6-[[(3~{R})-3-cyclobutyl-2,3,4,5-tetrahydro-1~{H}-3-benzazepin-3-ium-7-yl]oxy]-3-pyridyl]pyrrolidin-2-one
SMILES	c1cc(cc2c1CC[NH+](CC2)C3CCC3)Oc4ccc(cn4)N5C(=O)CCC5
Canonical_SMILES	O=C1CCCN1c1ccc(nc1)Oc1ccc2c(c1)CC[N@@H+](CC2)C1CCC1
InChI	1/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2/p+1/fC23H28N3O2/h25H/q+1
InChI_3D	1S/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2/p+1
AuxInfo	1/1/N:17,16,18,19,15,1,2,3,4,13,14,22,20,21,5,6,7,8,23,9,10,11,12,24,26,25,27,28/E:(3,4)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s5d7;s2d6;s3d5;s4;;s7;s8;s12;s15;;s17;s17;s13;s14;s16;s18s19;s6d11;s9s12s22;s20s21s23;d12;s10s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:3.0837,-1.0052,0;5.7094,3.4911,0;3.9567,-.5076,0;5.7054,2.4911,0;3.0895,1.006,0;3.9743,3.503,0;2.2192,-.5026,0;2.222,.5029,0;4.8483,3.9996,0;3.9596,.4979,0;4.8315,1.9945,0;5.6697,5.5824,0;1.4241,-1.1362,0;1.429,1.1418,0;5.3725,6.5371,0;4.3711,6.547,0;-2.7752,-.9279,0;-1.9922,-.3058,0;-2.1531,-1.7108,0;.436,-.9143,0;.4384,.9159,0;4.0499,5.5983,0;-1.3701,-1.0887,0;3.9615,2.4979,0;4.8566,4.9996,0;;6.6178,5.2644,0;4.8276,.9945,0;3.0816,-1.5052,0;6.1441,3.7382,0;4.3887,-.7594,0;6.1371,2.2388,0;3.0902,1.506,0;3.5438,3.7572,0;1.8153,-1.4476,0;1.2082,-1.5872,0;1.2129,1.5927,0;1.821,1.4522,0;5.3256,7.0349,0;5.8628,6.6354,0;3.8832,6.6566,0;4.4287,7.0437,0;-3.1666,-1.2389,0;-3.0862,-.5364,0;-2.3033,.0857,0;-1.6008,.0053,0;-1.842,-2.1023,0;-2.5445,-2.0219,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;3.7952,5.1681,0;3.5956,5.807,0;-1.0591,-1.4802,0;-.391,.3116,0;
Duplicates	DB15120_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15120_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15120_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15120_p7.sdf