CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06866_s0_p7 (6187)

Formula C₂₃H₂₈N₂O₄

MW 396.49

InChIKey NMOUMGFCBOWPAB-GZTFIZLCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 4.5742

PSA 118.8

MR 114.838

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.10937

PM7_Total_Energy_ev -4756.20061

PM7_Electronic_Energy_ev -40202.43676

PM7_Dipole_Debye 13.15352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.561

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 412.3

PM7_COSMO_Volue_cubic_ang 484.63

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 8.561

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -4.6

PM7_Electronigativity_ev 4.6

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 2.671042665993436

OPENEYE_Name (2~{R})-7-amino-7-azaniumylidene-2-[(1~{S},2~{S})-2-hydroxy-5-(3-methoxyphenyl)indan-1-yl]heptanoate

SMILES c1cc(cc(c1)OC)c2ccc3c(c2)CC(C3C(C(=O)[O-])CCCCC(=[NH2+])N)O

Canonical_SMILES COc1cccc(c1)c1ccc2c(c1)C[C@@H]([C@H]2[C@H](C(=O)O)CCCCC(=[NH2])N)O

InChI 1/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/f/h24-25H2

InChI_3D 1S/C23H29N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13,24-25H2,1H3,(H,27,28)/t19-,20+,22-/m1/s1

AuxInfo 1/1/N:18,21,20,1,2,5,22,19,3,4,6,7,15,9,8,11,12,10,23,17,13,16,14,24,25,28,26,27,29/E:(24,25)(27,28)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCN+NOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s3d6;s2d7s8;s4;s6d10;d5s7;;;s11;s10;s15s16;;s13;s19;s20;s21;s14s16s22;d13;s13;d14;s14;s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s28;s24;/rC:-1.7285,-3.012,0;-.8654,-2.507,0;;.868,.5079,0;-2.6005,-2.5119,0;.868,-1.5037,0;-1.7373,-1.0069,0;0,-1.0058,0;-.8653,-1.507,0;1.736,0,0;1.736,-1.0071,0;-2.6093,-1.5068,0;-.0511,6.4777,0;2.8957,2.3164,0;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;-4.9919,-1.1386,0;.3555,5.5641,0;.7622,4.6505,0;1.1688,3.7369,0;1.5755,2.8233,0;1.9822,1.9098,0;-1.0456,6.5823,0;.5367,7.2866,0;3.7047,1.7286,0;3.0004,3.3109,0;4.5862,.6675,0;-4.1273,-.6361,0;-1.7264,-3.512,0;-.4316,-2.7558,0;-.4337,.2487,0;.868,1.0079,0;-3.032,-2.7644,0;.8677,-2.0037,0;-1.7372,-.5069,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.1268,.561,0;3.6574,-.8382,0;-5.2432,-.7063,0;-4.7407,-1.5709,0;-5.4242,-1.3898,0;-.1013,5.3608,0;.8123,5.7674,0;.3054,4.4472,0;1.219,4.8538,0;1.6256,3.9403,0;.7121,3.5336,0;2.0323,3.0267,0;1.1187,2.62,0;1.5254,1.7064,0;-1.249,7.0391,0;1.034,7.2343,0;.3334,7.7434,0;5.0617,.513,0;-1.3396,6.1778,0;

Duplicates DB06866_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06866_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06866_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06866_s0_p7.sdf

Formula	C₂₃H₂₈N₂O₄
MW	396.49
InChIKey	NMOUMGFCBOWPAB-GZTFIZLCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	4.5742
PSA	118.8
MR	114.838
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.10937
PM7_Total_Energy_ev	-4756.20061
PM7_Electronic_Energy_ev	-40202.43676
PM7_Dipole_Debye	13.15352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.561
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	412.3
PM7_COSMO_Volue_cubic_ang	484.63
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	8.561
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-4.6
PM7_Electronigativity_ev	4.6
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	2.671042665993436
OPENEYE_Name	(2~{R})-7-amino-7-azaniumylidene-2-[(1~{S},2~{S})-2-hydroxy-5-(3-methoxyphenyl)indan-1-yl]heptanoate
SMILES	c1cc(cc(c1)OC)c2ccc3c(c2)CC(C3C(C(=O)[O-])CCCCC(=[NH2+])N)O
Canonical_SMILES	COc1cccc(c1)c1ccc2c(c1)C[C@@H]([C@H]2[C@H](C(=O)O)CCCCC(=[NH2])N)O
InChI	1/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/f/h24-25H2
InChI_3D	1S/C23H29N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13,24-25H2,1H3,(H,27,28)/t19-,20+,22-/m1/s1
AuxInfo	1/1/N:18,21,20,1,2,5,22,19,3,4,6,7,15,9,8,11,12,10,23,17,13,16,14,24,25,28,26,27,29/E:(24,25)(27,28)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCN+NOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s3d6;s2d7s8;s4;s6d10;d5s7;;;s11;s10;s15s16;;s13;s19;s20;s21;s14s16s22;d13;s13;d14;s14;s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s28;s24;/rC:-1.7285,-3.012,0;-.8654,-2.507,0;;.868,.5079,0;-2.6005,-2.5119,0;.868,-1.5037,0;-1.7373,-1.0069,0;0,-1.0058,0;-.8653,-1.507,0;1.736,0,0;1.736,-1.0071,0;-2.6093,-1.5068,0;-.0511,6.4777,0;2.8957,2.3164,0;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;-4.9919,-1.1386,0;.3555,5.5641,0;.7622,4.6505,0;1.1688,3.7369,0;1.5755,2.8233,0;1.9822,1.9098,0;-1.0456,6.5823,0;.5367,7.2866,0;3.7047,1.7286,0;3.0004,3.3109,0;4.5862,.6675,0;-4.1273,-.6361,0;-1.7264,-3.512,0;-.4316,-2.7558,0;-.4337,.2487,0;.868,1.0079,0;-3.032,-2.7644,0;.8677,-2.0037,0;-1.7372,-.5069,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.1268,.561,0;3.6574,-.8382,0;-5.2432,-.7063,0;-4.7407,-1.5709,0;-5.4242,-1.3898,0;-.1013,5.3608,0;.8123,5.7674,0;.3054,4.4472,0;1.219,4.8538,0;1.6256,3.9403,0;.7121,3.5336,0;2.0323,3.0267,0;1.1187,2.62,0;1.5254,1.7064,0;-1.249,7.0391,0;1.034,7.2343,0;.3334,7.7434,0;5.0617,.513,0;-1.3396,6.1778,0;
Duplicates	DB06866_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06866_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06866_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06866_s0_p7.sdf