CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06866_s0_p0 (6186)

Formula C₂₃H₂₈N₂O₄

MW 396.49

InChIKey NMOUMGFCBOWPAB-ZHEBEQIWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 4.36

PSA 116.63

MR 113.876

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.70622

PM7_Total_Energy_ev -4756.79782

PM7_Electronic_Energy_ev -39218.91812

PM7_Dipole_Debye 5.20997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 435.34

PM7_COSMO_Volue_cubic_ang 494.81

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 2.5581640200946993

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

SMILES c1cc(cc(c1)OC)c2ccc3c(c2)CC(C3C(C(=O)O)CCCCC(=N)N)O

Canonical_SMILES COc1cccc(c1)c1ccc2c(c1)C[C@@H]([C@H]2[C@H](C(=O)O)CCCCC(=N)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/h24,27H,25H2

InChI_3D 1S/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)/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:18,21,20,1,2,5,22,19,3,4,6,7,15,9,8,11,12,10,23,17,13,16,14,24,25,28,27,26,29/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s3d6;s2d7s8;s4;s6d10;d5s7;;;s11;s10;s15s16;;s13;s19;s20;s21;s14s16s22;w13;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;s27;s28;/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;.2539,5.7925,0;3.2007,1.6312,0;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;-4.9919,-1.1386,0;.6605,4.8789,0;1.0672,3.9653,0;1.4738,3.0517,0;1.8805,2.1382,0;2.2871,1.2246,0;.8417,6.6015,0;-.7406,5.8971,0;4.0097,1.0434,0;3.3053,2.6257,0;4.0289,.1656,0;-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;1.1173,5.0822,0;.2037,4.6756,0;1.524,4.1687,0;.6104,3.762,0;1.9306,3.2551,0;1.017,2.8484,0;2.3373,2.3415,0;1.4237,1.9348,0;1.8304,1.0213,0;.6384,7.0582,0;-1.0346,5.4926,0;-.944,6.3539,0;3.7621,2.8291,0;4.5044,.0111,0;

Duplicates DB06866_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06866_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06866_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06866_s0_p0.sdf

Formula	C₂₃H₂₈N₂O₄
MW	396.49
InChIKey	NMOUMGFCBOWPAB-ZHEBEQIWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	4.36
PSA	116.63
MR	113.876
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.70622
PM7_Total_Energy_ev	-4756.79782
PM7_Electronic_Energy_ev	-39218.91812
PM7_Dipole_Debye	5.20997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	435.34
PM7_COSMO_Volue_cubic_ang	494.81
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	2.5581640200946993
OPENEYE_Name	(2~{R})-7-amino-2-[(1~{S},2~{S})-2-hydroxy-5-(3-methoxyphenyl)indan-1-yl]-7-imino-heptanoic acid
SMILES	c1cc(cc(c1)OC)c2ccc3c(c2)CC(C3C(C(=O)O)CCCCC(=N)N)O
Canonical_SMILES	COc1cccc(c1)c1ccc2c(c1)C[C@@H]([C@H]2[C@H](C(=O)O)CCCCC(=N)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/h24,27H,25H2
InChI_3D	1S/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)/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:18,21,20,1,2,5,22,19,3,4,6,7,15,9,8,11,12,10,23,17,13,16,14,24,25,28,27,26,29/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s3d6;s2d7s8;s4;s6d10;d5s7;;;s11;s10;s15s16;;s13;s19;s20;s21;s14s16s22;w13;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;s27;s28;/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;.2539,5.7925,0;3.2007,1.6312,0;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;-4.9919,-1.1386,0;.6605,4.8789,0;1.0672,3.9653,0;1.4738,3.0517,0;1.8805,2.1382,0;2.2871,1.2246,0;.8417,6.6015,0;-.7406,5.8971,0;4.0097,1.0434,0;3.3053,2.6257,0;4.0289,.1656,0;-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;1.1173,5.0822,0;.2037,4.6756,0;1.524,4.1687,0;.6104,3.762,0;1.9306,3.2551,0;1.017,2.8484,0;2.3373,2.3415,0;1.4237,1.9348,0;1.8304,1.0213,0;.6384,7.0582,0;-1.0346,5.4926,0;-.944,6.3539,0;3.7621,2.8291,0;4.5044,.0111,0;
Duplicates	DB06866_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06866_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06866_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06866_s0_p0.sdf