CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14210_p7 (11868)

Formula C₂₅H₂₉N₂O₇

MW 469.51

InChIKey CMPAGYDKASJORH-UIPLHGRWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.99

logP 1.0175

PSA 129.98

MR 129.608

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.57682

PM7_Total_Energy_ev -5903.1094

PM7_Electronic_Energy_ev -52267.62105

PM7_Dipole_Debye 8.41017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.521

PM7_LUMO_Energy_ev 1.809

PM7_COSMO_Area_square_ang 473.67

PM7_COSMO_Volue_cubic_ang 562.37

PM7_Electron_Affinity_ev -1.809

PM7_Ionization_Energy_ev 5.521

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -1.856

PM7_Electronigativity_ev 1.856

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 0.46995034106412004

OPENEYE_Name (3~{S})-2-[(2~{S})-2-[[(1~{S})-1-carboxylato-3-phenyl-propyl]ammonio]propanoyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylate

SMILES c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C(C(=O)N2Cc3cc(c(cc3CC2C(=O)[O-])OC)OC)C

Canonical_SMILES COc1cc2C[C@@H](C(=O)O)N(Cc2cc1OC)C(=O)[C@@H]([NH2+][C@H](C(=O)O)CCc1ccccc1)C

InChI 1/C25H30N2O7/c1-15(26-19(24(29)30)10-9-16-7-5-4-6-8-16)23(28)27-14-18-13-22(34-3)21(33-2)12-17(18)11-20(27)25(31)32/h4-8,12-13,15,19-20,26H,9-11,14H2,1-3H3,(H,29,30)(H,31,32)/p-1/fC25H29N2O7/h26H/q-1

InChI_3D 1S/C25H30N2O7/c1-15(26-19(24(29)30)10-9-16-7-5-4-6-8-16)23(28)27-14-18-13-22(34-3)21(33-2)12-17(18)11-20(27)25(31)32/h4-8,12-13,15,19-20,26H,9-11,14H2,1-3H3,(H,29,30)(H,31,32)/p+1/t15-,19-,20-/m0/s1

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,22,23,16,6,7,17,24,10,8,9,25,18,11,12,14,15,13,27,26,29,30,32,28,31,33,34/E:(5,6)(7,8)(29,30)(31,32)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;;;;s8;s9;s13s16;;;;s10;s22;s14s19;s15s23;s14s17s18;s24s25;d13;d14;d15;s13;s15;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s27;s27;/rC:4.3962,9.5071,0;5.261,9.0049,0;3.5261,9.0142,0;5.2557,7.9998,0;3.5207,8.009,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;4.3855,7.4967,0;;0,1.0089,0;4.0691,-1.6554,0;4.3535,1.4968,0;3.3695,4.5021,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.3588,2.4914,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.3802,6.4967,0;4.3748,5.4967,0;4.3588,2.4968,0;4.3695,4.4967,0;3.4848,1.0014,0;4.3642,3.4967,0;3.4216,-2.4175,0;5.2168,.9922,0;2.8741,5.3707,0;5.0528,-1.835,0;2.8649,3.6387,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3989,10.0071,0;5.695,9.2533,0;3.0948,9.2671,0;5.6881,7.7487,0;3.0856,7.7626,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;5.3615,2.9914,0;5.8588,2.4888,0;5.3561,1.9914,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;4.8801,6.494,0;3.8802,6.4994,0;4.8748,5.494,0;3.8748,5.4994,0;3.8588,2.4994,0;4.8695,4.4941,0;3.8642,3.4994,0;4.8641,3.4941,0;

Duplicates DB14210_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14210_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14210_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14210_p7.sdf

Formula	C₂₅H₂₉N₂O₇
MW	469.51
InChIKey	CMPAGYDKASJORH-UIPLHGRWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.99
logP	1.0175
PSA	129.98
MR	129.608
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.57682
PM7_Total_Energy_ev	-5903.1094
PM7_Electronic_Energy_ev	-52267.62105
PM7_Dipole_Debye	8.41017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.521
PM7_LUMO_Energy_ev	1.809
PM7_COSMO_Area_square_ang	473.67
PM7_COSMO_Volue_cubic_ang	562.37
PM7_Electron_Affinity_ev	-1.809
PM7_Ionization_Energy_ev	5.521
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-1.856
PM7_Electronigativity_ev	1.856
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	0.46995034106412004
OPENEYE_Name	(3~{S})-2-[(2~{S})-2-[[(1~{S})-1-carboxylato-3-phenyl-propyl]ammonio]propanoyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylate
SMILES	c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C(C(=O)N2Cc3cc(c(cc3CC2C(=O)[O-])OC)OC)C
Canonical_SMILES	COc1cc2C[C@@H](C(=O)O)N(Cc2cc1OC)C(=O)[C@@H]([NH2+][C@H](C(=O)O)CCc1ccccc1)C
InChI	1/C25H30N2O7/c1-15(26-19(24(29)30)10-9-16-7-5-4-6-8-16)23(28)27-14-18-13-22(34-3)21(33-2)12-17(18)11-20(27)25(31)32/h4-8,12-13,15,19-20,26H,9-11,14H2,1-3H3,(H,29,30)(H,31,32)/p-1/fC25H29N2O7/h26H/q-1
InChI_3D	1S/C25H30N2O7/c1-15(26-19(24(29)30)10-9-16-7-5-4-6-8-16)23(28)27-14-18-13-22(34-3)21(33-2)12-17(18)11-20(27)25(31)32/h4-8,12-13,15,19-20,26H,9-11,14H2,1-3H3,(H,29,30)(H,31,32)/p+1/t15-,19-,20-/m0/s1
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,22,23,16,6,7,17,24,10,8,9,25,18,11,12,14,15,13,27,26,29,30,32,28,31,33,34/E:(5,6)(7,8)(29,30)(31,32)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;;;;s8;s9;s13s16;;;;s10;s22;s14s19;s15s23;s14s17s18;s24s25;d13;d14;d15;s13;s15;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s27;s27;/rC:4.3962,9.5071,0;5.261,9.0049,0;3.5261,9.0142,0;5.2557,7.9998,0;3.5207,8.009,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;4.3855,7.4967,0;;0,1.0089,0;4.0691,-1.6554,0;4.3535,1.4968,0;3.3695,4.5021,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.3588,2.4914,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.3802,6.4967,0;4.3748,5.4967,0;4.3588,2.4968,0;4.3695,4.4967,0;3.4848,1.0014,0;4.3642,3.4967,0;3.4216,-2.4175,0;5.2168,.9922,0;2.8741,5.3707,0;5.0528,-1.835,0;2.8649,3.6387,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3989,10.0071,0;5.695,9.2533,0;3.0948,9.2671,0;5.6881,7.7487,0;3.0856,7.7626,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;5.3615,2.9914,0;5.8588,2.4888,0;5.3561,1.9914,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;4.8801,6.494,0;3.8802,6.4994,0;4.8748,5.494,0;3.8748,5.4994,0;3.8588,2.4994,0;4.8695,4.4941,0;3.8642,3.4994,0;4.8641,3.4941,0;
Duplicates	DB14210_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14210_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14210_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14210_p7.sdf