CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00881_p7 (1015)

Formula C₂₅H₃₀N₂O₅

MW 438.52

InChIKey JSDRRTOADPPCHY-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 1.4788

PSA 100.52

MR 125.751

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.2088

PM7_Total_Energy_ev -5323.15194

PM7_Electronic_Energy_ev -48826.98888

PM7_Dipole_Debye 22.06449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.612

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 444.98

PM7_COSMO_Volue_cubic_ang 543.59

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 7.612

PM7_Energy_Gap_ev 6.362

PM7_Global_Hardness_ev 3.181

PM7_Global_Softness_ev 0.31436655139893116

PM7_Chemical_Potential_ev -4.431

PM7_Electronigativity_ev 4.431

PM7_Back_Donation_Energy_ev -0.79525

PM7_Electrophilicity_ev 3.086098868280415

OPENEYE_Name (3~{S})-2-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]propanoyl]-3,4-dihydro-1~{H}-isoquinoline-3-carboxylate

SMILES c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C(C(=O)N2Cc3ccccc3CC2C(=O)[O-])C

Canonical_SMILES CCOC(=O)[C@@H]([NH2+][C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C)CCc1ccccc1

InChI 1/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/f/h26H

InChI_3D 1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/p+1/t17-,21-,22-/m0/s1

AuxInfo 1/1/N:19,20,23,1,4,5,2,3,8,9,6,7,21,22,16,17,24,12,10,11,25,18,14,13,15,27,26,29,28,31,30,32/E:(5,6)(9,10)(29,30)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10;s11;s13s16;;;s12;s21;s19;s14s20;s15s22;s14s17s18;s24s25;d13;d14;d15;s13;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s27;/rC:4.3962,9.5071,0;;0,1.0089,0;5.261,9.0049,0;3.5261,9.0142,0;.8707,-.4993,0;.8707,1.5185,0;5.2557,7.9998,0;3.5207,8.009,0;1.7371,0,0;1.7414,1.0089,0;4.3855,7.4967,0;4.0691,-1.6554,0;4.3535,1.4968,0;5.3695,4.4914,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;7.8741,5.3441,0;5.3588,2.4914,0;4.3801,6.4967,0;4.3748,5.4967,0;6.8741,5.3494,0;4.3588,2.4968,0;4.3695,4.4967,0;3.4848,1.0014,0;4.3641,3.4967,0;3.4216,-2.4175,0;5.2168,.9922,0;5.8648,3.6227,0;5.0528,-1.835,0;5.8741,5.3547,0;4.3989,10.0071,0;-.4326,-.2506,0;-.4338,1.2576,0;5.695,9.2533,0;3.0948,9.2671,0;.8712,-.9993,0;.8707,2.0185,0;5.6881,7.7487,0;3.0856,7.7626,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;7.8767,5.8441,0;7.8714,4.8441,0;8.374,5.3414,0;5.3615,2.9914,0;5.3561,1.9914,0;5.8588,2.4888,0;4.8801,6.494,0;3.8802,6.4994,0;4.8748,5.4941,0;3.8748,5.4994,0;6.8714,4.8494,0;6.8767,5.8494,0;3.8588,2.4994,0;3.8695,4.4994,0;3.8642,3.4994,0;4.8641,3.4941,0;

Duplicates DB00881_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00881_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00881_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00881_p7.sdf

Formula	C₂₅H₃₀N₂O₅
MW	438.52
InChIKey	JSDRRTOADPPCHY-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	1.4788
PSA	100.52
MR	125.751
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.2088
PM7_Total_Energy_ev	-5323.15194
PM7_Electronic_Energy_ev	-48826.98888
PM7_Dipole_Debye	22.06449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.612
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	444.98
PM7_COSMO_Volue_cubic_ang	543.59
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	7.612
PM7_Energy_Gap_ev	6.362
PM7_Global_Hardness_ev	3.181
PM7_Global_Softness_ev	0.31436655139893116
PM7_Chemical_Potential_ev	-4.431
PM7_Electronigativity_ev	4.431
PM7_Back_Donation_Energy_ev	-0.79525
PM7_Electrophilicity_ev	3.086098868280415
OPENEYE_Name	(3~{S})-2-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]propanoyl]-3,4-dihydro-1~{H}-isoquinoline-3-carboxylate
SMILES	c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C(C(=O)N2Cc3ccccc3CC2C(=O)[O-])C
Canonical_SMILES	CCOC(=O)[C@@H]([NH2+][C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C)CCc1ccccc1
InChI	1/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/f/h26H
InChI_3D	1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/p+1/t17-,21-,22-/m0/s1
AuxInfo	1/1/N:19,20,23,1,4,5,2,3,8,9,6,7,21,22,16,17,24,12,10,11,25,18,14,13,15,27,26,29,28,31,30,32/E:(5,6)(9,10)(29,30)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10;s11;s13s16;;;s12;s21;s19;s14s20;s15s22;s14s17s18;s24s25;d13;d14;d15;s13;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s27;/rC:4.3962,9.5071,0;;0,1.0089,0;5.261,9.0049,0;3.5261,9.0142,0;.8707,-.4993,0;.8707,1.5185,0;5.2557,7.9998,0;3.5207,8.009,0;1.7371,0,0;1.7414,1.0089,0;4.3855,7.4967,0;4.0691,-1.6554,0;4.3535,1.4968,0;5.3695,4.4914,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;7.8741,5.3441,0;5.3588,2.4914,0;4.3801,6.4967,0;4.3748,5.4967,0;6.8741,5.3494,0;4.3588,2.4968,0;4.3695,4.4967,0;3.4848,1.0014,0;4.3641,3.4967,0;3.4216,-2.4175,0;5.2168,.9922,0;5.8648,3.6227,0;5.0528,-1.835,0;5.8741,5.3547,0;4.3989,10.0071,0;-.4326,-.2506,0;-.4338,1.2576,0;5.695,9.2533,0;3.0948,9.2671,0;.8712,-.9993,0;.8707,2.0185,0;5.6881,7.7487,0;3.0856,7.7626,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;7.8767,5.8441,0;7.8714,4.8441,0;8.374,5.3414,0;5.3615,2.9914,0;5.3561,1.9914,0;5.8588,2.4888,0;4.8801,6.494,0;3.8802,6.4994,0;4.8748,5.4941,0;3.8748,5.4994,0;6.8714,4.8494,0;6.8767,5.8494,0;3.8588,2.4994,0;3.8695,4.4994,0;3.8642,3.4994,0;4.8641,3.4941,0;
Duplicates	DB00881_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00881_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00881_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00881_p7.sdf