CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14217_p7 (11874)

Formula C₂₃H₂₅N₂O₅

MW 409.46

InChIKey FLSLEGPOVLMJMN-HMKGQCIPNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.93

logP 1.0003

PSA 111.52

MR 116.624

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.59126

PM7_Total_Energy_ev -5013.54233

PM7_Electronic_Energy_ev -42259.60039

PM7_Dipole_Debye 9.81775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.466

PM7_LUMO_Energy_ev 1.822

PM7_COSMO_Area_square_ang 419.72

PM7_COSMO_Volue_cubic_ang 497.25

PM7_Electron_Affinity_ev -1.822

PM7_Ionization_Energy_ev 5.466

PM7_Energy_Gap_ev 7.288

PM7_Global_Hardness_ev 3.644

PM7_Global_Softness_ev 0.27442371020856204

PM7_Chemical_Potential_ev -1.822

PM7_Electronigativity_ev 1.822

PM7_Back_Donation_Energy_ev -0.911

PM7_Electrophilicity_ev 0.4555

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

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

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

InChI 1/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/p-1/fC23H25N2O5/h24H/q-1

InChI_3D 1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/p+1/t15-,19-,20-/m0/s1

AuxInfo 1/1/N:19,1,4,5,2,3,8,9,6,7,20,21,16,17,22,12,10,11,23,18,14,15,13,25,24,27,28,30,26,29/E:(3,4)(7,8)(27,28)(29,30)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10;s11;s13s16;;s12;s20;s14s19;s15s21;s14s17s18;s22s23;d13;d14;d15;s13;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;/rC:11.2692,-2.5454,0;;0,1.0089,0;10.402,-3.0433,0;11.2775,-1.5454,0;.8707,-.4993,0;.8707,1.5185,0;9.5341,-2.536,0;10.4096,-1.0381,0;1.7371,0,0;1.7414,1.0089,0;9.5336,-1.5309,0;4.0691,-1.6554,0;4.3535,1.4968,0;7.4481,.8463,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.7214,1.8555,0;8.6702,-1.0263,0;7.8069,-.5217,0;5.2168,.9922,0;6.9435,-.0171,0;3.4848,1.0014,0;6.0802,.4875,0;3.4216,-2.4175,0;4.3588,2.4968,0;8.4481,.8409,0;5.0528,-1.835,0;6.9528,1.715,0;11.7009,-2.7977,0;-.4326,-.2506,0;-.4338,1.2576,0;10.4,-3.5433,0;11.7122,-1.2983,0;.8712,-.9993,0;.8707,2.0185,0;9.1005,-2.785,0;10.4138,-.5382,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;6.1531,1.6032,0;5.2898,2.1078,0;5.9737,2.2872,0;8.4179,-1.458,0;8.9225,-.5946,0;7.5546,-.9533,0;8.0592,-.09,0;4.9645,.5605,0;6.6912,-.4487,0;6.3325,.9192,0;5.8279,.0559,0;

Duplicates DB14217_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14217_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14217_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14217_p7.sdf

Formula	C₂₃H₂₅N₂O₅
MW	409.46
InChIKey	FLSLEGPOVLMJMN-HMKGQCIPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.93
logP	1.0003
PSA	111.52
MR	116.624
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.59126
PM7_Total_Energy_ev	-5013.54233
PM7_Electronic_Energy_ev	-42259.60039
PM7_Dipole_Debye	9.81775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.466
PM7_LUMO_Energy_ev	1.822
PM7_COSMO_Area_square_ang	419.72
PM7_COSMO_Volue_cubic_ang	497.25
PM7_Electron_Affinity_ev	-1.822
PM7_Ionization_Energy_ev	5.466
PM7_Energy_Gap_ev	7.288
PM7_Global_Hardness_ev	3.644
PM7_Global_Softness_ev	0.27442371020856204
PM7_Chemical_Potential_ev	-1.822
PM7_Electronigativity_ev	1.822
PM7_Back_Donation_Energy_ev	-0.911
PM7_Electrophilicity_ev	0.4555
OPENEYE_Name	(3~{S})-2-[(2~{S})-2-[[(1~{S})-1-carboxylato-3-phenyl-propyl]ammonio]propanoyl]-3,4-dihydro-1~{H}-isoquinoline-3-carboxylate
SMILES	c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C(C(=O)N2Cc3ccccc3CC2C(=O)[O-])C
Canonical_SMILES	OC(=O)[C@@H]([NH2+][C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C)CCc1ccccc1
InChI	1/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/p-1/fC23H25N2O5/h24H/q-1
InChI_3D	1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/p+1/t15-,19-,20-/m0/s1
AuxInfo	1/1/N:19,1,4,5,2,3,8,9,6,7,20,21,16,17,22,12,10,11,23,18,14,15,13,25,24,27,28,30,26,29/E:(3,4)(7,8)(27,28)(29,30)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10;s11;s13s16;;s12;s20;s14s19;s15s21;s14s17s18;s22s23;d13;d14;d15;s13;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;/rC:11.2692,-2.5454,0;;0,1.0089,0;10.402,-3.0433,0;11.2775,-1.5454,0;.8707,-.4993,0;.8707,1.5185,0;9.5341,-2.536,0;10.4096,-1.0381,0;1.7371,0,0;1.7414,1.0089,0;9.5336,-1.5309,0;4.0691,-1.6554,0;4.3535,1.4968,0;7.4481,.8463,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.7214,1.8555,0;8.6702,-1.0263,0;7.8069,-.5217,0;5.2168,.9922,0;6.9435,-.0171,0;3.4848,1.0014,0;6.0802,.4875,0;3.4216,-2.4175,0;4.3588,2.4968,0;8.4481,.8409,0;5.0528,-1.835,0;6.9528,1.715,0;11.7009,-2.7977,0;-.4326,-.2506,0;-.4338,1.2576,0;10.4,-3.5433,0;11.7122,-1.2983,0;.8712,-.9993,0;.8707,2.0185,0;9.1005,-2.785,0;10.4138,-.5382,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;6.1531,1.6032,0;5.2898,2.1078,0;5.9737,2.2872,0;8.4179,-1.458,0;8.9225,-.5946,0;7.5546,-.9533,0;8.0592,-.09,0;4.9645,.5605,0;6.6912,-.4487,0;6.3325,.9192,0;5.8279,.0559,0;
Duplicates	DB14217_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14217_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14217_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14217_p7.sdf