CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14210_p0 (11867)

Formula C₂₅H₃₀N₂O₇

MW 470.52

InChIKey CMPAGYDKASJORH-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.42

logP 2.4346

PSA 125.4

MR 128.35

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.13613

PM7_Total_Energy_ev -5915.09173

PM7_Electronic_Energy_ev -53945.10105

PM7_Dipole_Debye 4.18311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -0.26

PM7_COSMO_Area_square_ang 469.46

PM7_COSMO_Volue_cubic_ang 568.82

PM7_Electron_Affinity_ev 0.26

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 9.021

PM7_Global_Hardness_ev 4.5105

PM7_Global_Softness_ev 0.2217049107637734

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -1.127625

PM7_Electrophilicity_ev 2.5227436259838156

OPENEYE_Name (3~{S})-2-[(2~{S})-2-[[(1~{S})-1-carboxy-3-phenyl-propyl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylic acid

SMILES c1ccc(cc1)CCC(C(=O)O)NC(C(=O)N2Cc3cc(c(cc3CC2C(=O)O)OC)OC)C

Canonical_SMILES COc1cc2C[C@@H](C(=O)O)N(Cc2cc1OC)C(=O)[C@@H](N[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)/f/h29,31H

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)/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:19,20,21,1,2,3,4,5,22,23,16,6,7,17,24,10,8,9,25,18,11,12,14,15,13,27,26,29,32,30,31,28,33,34/E:(5,6)(7,8)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;/rC:7.8674,6.2243,0;7.865,5.2243,0;7.0055,6.7315,0;6.9918,4.7263,0;6.1323,6.2335,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;6.121,5.2284,0;;0,1.0089,0;4.0691,-1.6554,0;5.005,1.8683,0;3.0196,4.611,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.0103,2.863,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2523,4.733,0;4.3836,4.2377,0;5.0103,2.8683,0;3.515,3.7423,0;3.4848,1.0014,0;4.0103,2.8736,0;3.4216,-2.4175,0;5.8683,1.3637,0;3.5242,5.4743,0;5.0528,-1.835,0;2.0196,4.6163,0;-.8653,-.5013,0;-.8675,1.5063,0;8.3017,6.472,0;8.297,4.9726,0;7.0089,7.2314,0;6.9906,4.2263,0;5.7014,6.4871,0;.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;6.0076,2.363,0;6.013,3.3629,0;6.5103,2.8603,0;-.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;5.5,4.2987,0;5.0046,5.1674,0;4.6313,3.8033,0;4.136,4.672,0;5.013,3.3683,0;3.0806,3.4946,0;3.758,2.4419,0;5.3765,-1.4539,0;1.7719,5.0507,0;

Duplicates DB14210_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14210_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14210_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14210_p0.sdf

Formula	C₂₅H₃₀N₂O₇
MW	470.52
InChIKey	CMPAGYDKASJORH-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.42
logP	2.4346
PSA	125.4
MR	128.35
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.13613
PM7_Total_Energy_ev	-5915.09173
PM7_Electronic_Energy_ev	-53945.10105
PM7_Dipole_Debye	4.18311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-0.26
PM7_COSMO_Area_square_ang	469.46
PM7_COSMO_Volue_cubic_ang	568.82
PM7_Electron_Affinity_ev	0.26
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	9.021
PM7_Global_Hardness_ev	4.5105
PM7_Global_Softness_ev	0.2217049107637734
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-1.127625
PM7_Electrophilicity_ev	2.5227436259838156
OPENEYE_Name	(3~{S})-2-[(2~{S})-2-[[(1~{S})-1-carboxy-3-phenyl-propyl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylic acid
SMILES	c1ccc(cc1)CCC(C(=O)O)NC(C(=O)N2Cc3cc(c(cc3CC2C(=O)O)OC)OC)C
Canonical_SMILES	COc1cc2C[C@@H](C(=O)O)N(Cc2cc1OC)C(=O)[C@@H](N[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)/f/h29,31H
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)/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:19,20,21,1,2,3,4,5,22,23,16,6,7,17,24,10,8,9,25,18,11,12,14,15,13,27,26,29,32,30,31,28,33,34/E:(5,6)(7,8)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;/rC:7.8674,6.2243,0;7.865,5.2243,0;7.0055,6.7315,0;6.9918,4.7263,0;6.1323,6.2335,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;6.121,5.2284,0;;0,1.0089,0;4.0691,-1.6554,0;5.005,1.8683,0;3.0196,4.611,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.0103,2.863,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2523,4.733,0;4.3836,4.2377,0;5.0103,2.8683,0;3.515,3.7423,0;3.4848,1.0014,0;4.0103,2.8736,0;3.4216,-2.4175,0;5.8683,1.3637,0;3.5242,5.4743,0;5.0528,-1.835,0;2.0196,4.6163,0;-.8653,-.5013,0;-.8675,1.5063,0;8.3017,6.472,0;8.297,4.9726,0;7.0089,7.2314,0;6.9906,4.2263,0;5.7014,6.4871,0;.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;6.0076,2.363,0;6.013,3.3629,0;6.5103,2.8603,0;-.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;5.5,4.2987,0;5.0046,5.1674,0;4.6313,3.8033,0;4.136,4.672,0;5.013,3.3683,0;3.0806,3.4946,0;3.758,2.4419,0;5.3765,-1.4539,0;1.7719,5.0507,0;
Duplicates	DB14210_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14210_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14210_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14210_p0.sdf