CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13931_p0 (11702)

Formula C₂₈H₂₇N₃O₃

MW 453.54

InChIKey OURRXQUGYQRVML-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 5.6629

PSA 94.31

MR 133.756

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.96439

PM7_Total_Energy_ev -5248.12577

PM7_Electronic_Energy_ev -46258.09543

PM7_Dipole_Debye 2.72214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 491.06

PM7_COSMO_Volue_cubic_ang 550.82

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 7.851

PM7_Global_Hardness_ev 3.9255

PM7_Global_Softness_ev 0.25474461851993374

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -0.981375

PM7_Electrophilicity_ev 3.2541039676474335

OPENEYE_Name [4-[(1~{S})-1-(aminomethyl)-2-(6-isoquinolylamino)-2-oxo-ethyl]phenyl]methyl 2,4-dimethylbenzoate

SMILES c1cc(cc2c1cncc2)NC(=O)C(c3ccc(cc3)COC(=O)c4ccc(cc4C)C)CN

Canonical_SMILES NC[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)/f/h31H

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)/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:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8707,1.5185,0;-.0058,8.0104,0;-.0072,9.0105,0;-2.6047,3.5091,0;-.8697,3.5116,0;-2.6032,2.5039,0;-.8682,2.5064,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;-1.7423,9.013,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-.877,7.5091,0;-1.7379,4.0079,0;-1.735,1.9975,0;-.871,9.5143,0;-1.7497,8.0078,0;;-.8756,6.5091,0;-1.732,-.0025,0;-.8681,10.5143,0;-2.6165,7.5091,0;-1.7394,5.0079,0;-2.7335,.996,0;-1.7335,.9975,0;3.4848,1.0014,0;-3.7335,.9945,0;-.8653,-.5013,0;-.0088,6.0104,0;-2.5973,-.5038,0;-1.7409,6.0079,0;.8707,2.0185,0;.4272,7.7604,0;.4262,9.2598,0;-3.0377,3.7591,0;-.4374,3.7629,0;-3.0366,2.2545,0;-.4341,2.2583,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;-2.1742,9.2649,0;3.9121,-.2597,0;2.614,2.0125,0;-1.3681,10.5157,0;-.3681,10.5128,0;-.8666,11.0143,0;-2.3671,7.0757,0;-2.8659,7.9425,0;-3.0499,7.2598,0;-1.2394,5.0086,0;-2.2394,5.0071,0;-2.7342,1.496,0;-2.7328,.496,0;-1.2335,.9982,0;-3.9841,1.4272,0;-3.9829,.5611,0;-.8646,-1.0013,0;

Duplicates DB13931_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13931_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13931_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13931_p0.sdf

Formula	C₂₈H₂₇N₃O₃
MW	453.54
InChIKey	OURRXQUGYQRVML-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	5.6629
PSA	94.31
MR	133.756
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.96439
PM7_Total_Energy_ev	-5248.12577
PM7_Electronic_Energy_ev	-46258.09543
PM7_Dipole_Debye	2.72214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	491.06
PM7_COSMO_Volue_cubic_ang	550.82
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	7.851
PM7_Global_Hardness_ev	3.9255
PM7_Global_Softness_ev	0.25474461851993374
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-0.981375
PM7_Electrophilicity_ev	3.2541039676474335
OPENEYE_Name	[4-[(1~{S})-1-(aminomethyl)-2-(6-isoquinolylamino)-2-oxo-ethyl]phenyl]methyl 2,4-dimethylbenzoate
SMILES	c1cc(cc2c1cncc2)NC(=O)C(c3ccc(cc3)COC(=O)c4ccc(cc4C)C)CN
Canonical_SMILES	NC[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)/f/h31H
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)/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:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8707,1.5185,0;-.0058,8.0104,0;-.0072,9.0105,0;-2.6047,3.5091,0;-.8697,3.5116,0;-2.6032,2.5039,0;-.8682,2.5064,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;-1.7423,9.013,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-.877,7.5091,0;-1.7379,4.0079,0;-1.735,1.9975,0;-.871,9.5143,0;-1.7497,8.0078,0;;-.8756,6.5091,0;-1.732,-.0025,0;-.8681,10.5143,0;-2.6165,7.5091,0;-1.7394,5.0079,0;-2.7335,.996,0;-1.7335,.9975,0;3.4848,1.0014,0;-3.7335,.9945,0;-.8653,-.5013,0;-.0088,6.0104,0;-2.5973,-.5038,0;-1.7409,6.0079,0;.8707,2.0185,0;.4272,7.7604,0;.4262,9.2598,0;-3.0377,3.7591,0;-.4374,3.7629,0;-3.0366,2.2545,0;-.4341,2.2583,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;-2.1742,9.2649,0;3.9121,-.2597,0;2.614,2.0125,0;-1.3681,10.5157,0;-.3681,10.5128,0;-.8666,11.0143,0;-2.3671,7.0757,0;-2.8659,7.9425,0;-3.0499,7.2598,0;-1.2394,5.0086,0;-2.2394,5.0071,0;-2.7342,1.496,0;-2.7328,.496,0;-1.2335,.9982,0;-3.9841,1.4272,0;-3.9829,.5611,0;-.8646,-1.0013,0;
Duplicates	DB13931_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13931_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13931_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13931_p0.sdf