CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13931_p7 (11703)

Formula C₂₈H₂₈N₃O₃

MW 454.55

InChIKey OURRXQUGYQRVML-JAAMXPJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.2458

PSA 95.93

MR 135.013

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.15619

PM7_Total_Energy_ev -5255.31909

PM7_Electronic_Energy_ev -46890.42074

PM7_Dipole_Debye 23.86934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.18

PM7_LUMO_Energy_ev -3.526

PM7_COSMO_Area_square_ang 486.81

PM7_COSMO_Volue_cubic_ang 547.52

PM7_Electron_Affinity_ev 3.526

PM7_Ionization_Energy_ev 11.18

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -7.353

PM7_Electronigativity_ev 7.353

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 7.0638370786516855

OPENEYE_Name [(2~{S})-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-(6-isoquinolylamino)-3-oxo-propyl]ammonium

SMILES c1cc(cc2c1cncc2)NC(=O)C(c3ccc(cc3)COC(=O)c4ccc(cc4C)C)C[NH3+]

Canonical_SMILES [NH3+]C[C@@H](C(=O)Nc1ccc2c(c1)ccnc2)c1ccc(cc1)COC(=O)c1ccc(cc1C)C

InChI 1/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)/p+1/fC28H28N3O3/h29,31H/q+1

InChI_3D 1S/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)/p+1/t26-/m1/s1

AuxInfo 1/1/N:24,25,3,4,5,6,7,1,8,2,9,12,11,10,27,13,26,19,20,17,18,15,14,21,16,28,23,22,30,29,31,33,32,34/E:(4,5)(6,7)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;;;;d9;;s1s13;s9s10d14;s2;s4d5;s6d7;s3d11;s11d16;s8d10;s16;;s19;s20;s17;;s18s23s27;s12d13;s27;s21s23;d22;d23;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;s30;s31;s30;/rC:.8707,1.5185,0;-6.924,-7.0206,0;-7.7892,-7.5219,0;-3.4687,-4.0128,0;-4.3384,-2.5115,0;-2.5989,-3.5089,0;-3.4686,-2.0077,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;-8.6634,-6.023,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-6.9284,-6.0154,0;-4.334,-3.5116,0;-2.5944,-2.5038,0;-8.6589,-7.0282,0;-7.7981,-5.5115,0;;-6.0631,-5.5141,0;-.8638,-1.5013,0;-9.522,-7.5333,0;-7.8025,-4.5115,0;-5.1993,-4.0128,0;-2.2304,-1.1372,0;-1.7291,-2.0025,0;3.4848,1.0014,0;-2.7317,-.272,0;-.8653,-.5013,0;-5.1963,-6.0128,0;.0029,-2,0;-6.0646,-4.5141,0;.8707,2.0185,0;-6.4902,-7.2693,0;-7.787,-8.0219,0;-3.4686,-4.5128,0;-4.7721,-2.2628,0;-2.1662,-3.7596,0;-3.4708,-1.5077,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;-9.0982,-5.7762,0;3.9121,-.2597,0;2.614,2.0125,0;-9.7746,-7.1018,0;-9.2695,-7.9648,0;-9.9536,-7.7858,0;-7.3026,-4.5093,0;-8.3025,-4.5137,0;-7.8048,-4.0115,0;-4.9486,-4.4455,0;-5.4499,-3.5802,0;-1.7977,-.8866,0;-2.663,-1.3879,0;-1.4785,-2.4352,0;-2.299,-.0213,0;-3.1643,-.5226,0;-1.2987,-.2519,0;-2.9823,.1607,0;

Duplicates DB13931_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13931_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13931_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13931_p7.sdf

Formula	C₂₈H₂₈N₃O₃
MW	454.55
InChIKey	OURRXQUGYQRVML-JAAMXPJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.2458
PSA	95.93
MR	135.013
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.15619
PM7_Total_Energy_ev	-5255.31909
PM7_Electronic_Energy_ev	-46890.42074
PM7_Dipole_Debye	23.86934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.18
PM7_LUMO_Energy_ev	-3.526
PM7_COSMO_Area_square_ang	486.81
PM7_COSMO_Volue_cubic_ang	547.52
PM7_Electron_Affinity_ev	3.526
PM7_Ionization_Energy_ev	11.18
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-7.353
PM7_Electronigativity_ev	7.353
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	7.0638370786516855
OPENEYE_Name	[(2~{S})-2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-(6-isoquinolylamino)-3-oxo-propyl]ammonium
SMILES	c1cc(cc2c1cncc2)NC(=O)C(c3ccc(cc3)COC(=O)c4ccc(cc4C)C)C[NH3+]
Canonical_SMILES	[NH3+]C[C@@H](C(=O)Nc1ccc2c(c1)ccnc2)c1ccc(cc1)COC(=O)c1ccc(cc1C)C
InChI	1/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)/p+1/fC28H28N3O3/h29,31H/q+1
InChI_3D	1S/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)/p+1/t26-/m1/s1
AuxInfo	1/1/N:24,25,3,4,5,6,7,1,8,2,9,12,11,10,27,13,26,19,20,17,18,15,14,21,16,28,23,22,30,29,31,33,32,34/E:(4,5)(6,7)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;;;;d9;;s1s13;s9s10d14;s2;s4d5;s6d7;s3d11;s11d16;s8d10;s16;;s19;s20;s17;;s18s23s27;s12d13;s27;s21s23;d22;d23;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;s30;s31;s30;/rC:.8707,1.5185,0;-6.924,-7.0206,0;-7.7892,-7.5219,0;-3.4687,-4.0128,0;-4.3384,-2.5115,0;-2.5989,-3.5089,0;-3.4686,-2.0077,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;-8.6634,-6.023,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-6.9284,-6.0154,0;-4.334,-3.5116,0;-2.5944,-2.5038,0;-8.6589,-7.0282,0;-7.7981,-5.5115,0;;-6.0631,-5.5141,0;-.8638,-1.5013,0;-9.522,-7.5333,0;-7.8025,-4.5115,0;-5.1993,-4.0128,0;-2.2304,-1.1372,0;-1.7291,-2.0025,0;3.4848,1.0014,0;-2.7317,-.272,0;-.8653,-.5013,0;-5.1963,-6.0128,0;.0029,-2,0;-6.0646,-4.5141,0;.8707,2.0185,0;-6.4902,-7.2693,0;-7.787,-8.0219,0;-3.4686,-4.5128,0;-4.7721,-2.2628,0;-2.1662,-3.7596,0;-3.4708,-1.5077,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;-9.0982,-5.7762,0;3.9121,-.2597,0;2.614,2.0125,0;-9.7746,-7.1018,0;-9.2695,-7.9648,0;-9.9536,-7.7858,0;-7.3026,-4.5093,0;-8.3025,-4.5137,0;-7.8048,-4.0115,0;-4.9486,-4.4455,0;-5.4499,-3.5802,0;-1.7977,-.8866,0;-2.663,-1.3879,0;-1.4785,-2.4352,0;-2.299,-.0213,0;-3.1643,-.5226,0;-1.2987,-.2519,0;-2.9823,.1607,0;
Duplicates	DB13931_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13931_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13931_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13931_p7.sdf