CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04003 (4298)

Formula C₂₉H₃₈N₃O₁₀P

MW 619.61

InChIKey FXUGQWABROMTDA-OGUIPVFENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.74

logP 3.4177

PSA 224.39

MR 156.804

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -480.78089

PM7_Total_Energy_ev -7766.49211

PM7_Electronic_Energy_ev -83297.88733

PM7_Dipole_Debye 3.29459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev -0.961

PM7_COSMO_Area_square_ang 525.04

PM7_COSMO_Volue_cubic_ang 735.74

PM7_Electron_Affinity_ev 0.961

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 8.58

PM7_Global_Hardness_ev 4.29

PM7_Global_Softness_ev 0.2331002331002331

PM7_Chemical_Potential_ev -5.251

PM7_Electronigativity_ev 5.251

PM7_Back_Donation_Energy_ev -1.0725

PM7_Electrophilicity_ev 3.21363648018648

OPENEYE_Name 2-[4-[(2~{S})-2-acetamido-3-[[(1~{S})-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]amino]-3-oxo-propyl]-2-phosphono-phenoxy]acetic acid

SMILES c1cc(c(cc1C(C)NC(=O)C(Cc2ccc(c(c2)P(=O)(O)O)OCC(=O)O)NC(=O)C)C(=O)N)OCC3CCCCC3

Canonical_SMILES CC(=O)N[C@H](C(=O)N[C@H](c1ccc(c(c1)C(=O)N)OCC1CCCCC1)C)Cc1ccc(c(c1)P(=O)(O)O)OCC(=O)O

InChI 1/C29H38N3O10P/c1-17(21-9-11-24(22(14-21)28(30)36)41-15-19-6-4-3-5-7-19)31-29(37)23(32-18(2)33)12-20-8-10-25(42-16-27(34)35)26(13-20)43(38,39)40/h8-11,13-14,17,19,23H,3-7,12,15-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)(H,34,35)(H2,38,39,40)/f/h31-32,34,38-39H,30H2

InChI_3D 1S/C29H38N3O10P/c1-17(21-9-11-24(22(14-21)28(30)36)41-15-19-6-4-3-5-7-19)31-29(37)23(32-18(2)33)12-20-8-10-25(42-16-27(34)35)26(13-20)43(38,39)40/h8-11,13-14,17,19,23H,3-7,12,15-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)(H,34,35)(H2,38,39,40)/t17-,23-/m0/s1

AuxInfo 1/1/N:24,23,17,18,19,20,21,2,1,4,3,25,6,5,27,26,28,14,22,9,8,7,29,10,11,12,16,13,15,30,31,32,34,36,38,33,35,37,39,40,42,41,43/E:(4,5)(6,7)(34,35)(38,39,40)/F:24,23,17,18,19,20,21,2,1,4,3,25,6,5,27,26,28,14,22,9,8,7,29,10,11,12,16,13,15,30,31,32,34,38,36,33,35,39,40,37,42,41,43/E:(4,5)(6,7)(38,39)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2d6;s3d7;s4;s6d11;s7;;;;;s17;s17;s18;s19;s20s21;s14;;s9;s16;s22;s8s24;s15s25;s13;s15s28;s14s29;d13;d14;d15;d16;;s16;;;s11s26;s10s27;s12d37s39s40;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s31;s32;s38;s39;s40;/rC:-.8675,.4975,0;-1.6347,-4.3673,0;-.8675,1.5027,0;-1.6303,-5.3673,0;.8675,.4975,0;-3.3698,-4.3699,0;.8675,1.5027,0;;-2.5,-3.866,0;0,2.0104,0;-2.5001,-5.8712,0;-3.3743,-5.375,0;1.735,2.0001,0;-4,-1,0;-1.5,-1.866,0;-.7593,-7.8635,0;-3.0655,6.2759,0;-2.0805,6.1032,0;-3.712,5.513,0;-1.7385,5.1579,0;-3.37,4.5677,0;-2.3816,4.3854,0;-5,-1,0;0,-2,0;-2.5,-2.866,0;-1.6275,-7.3674,0;-.866,3.5104,0;0,-1,0;-2.5,-1.866,0;1.7379,3.0001,0;-1,-1,0;-3.5,-1.866,0;2.5995,1.4976,0;-3.5,-.134,0;-1,-2.7321,0;-.7549,-8.8635,0;-3.7383,-6.7416,0;.1045,-7.3597,0;-4.7408,-5.011,0;-5.1049,-6.3775,0;-2.4957,-6.8712,0;0,3.0104,0;-4.2396,-5.8763,0;-1.3001,.2469,0;-1.202,-4.1167,0;-1.3012,1.7514,0;-1.1966,-5.6161,0;1.3001,.2469,0;-3.8024,-4.1192,0;-3.4977,6.5272,0;-2.894,6.7456,0;-2.0804,6.6032,0;-1.588,6.1895,0;-4.1457,5.2642,0;-4.0319,5.8973,0;-1.3055,5.4079,0;-1.4164,4.7755,0;-3.373,4.0677,0;-3.8628,4.4828,0;-2.5544,3.9162,0;-5,-1.5,0;-5,-.5,0;-5.5,-1,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-3,-2.866,0;-2,-2.866,0;-1.8756,-7.8015,0;-1.3794,-6.9332,0;-.616,3.9434,0;-1.116,3.0774,0;.5,-1,0;-2.5,-1.366,0;1.3057,3.2514,0;2.1717,3.2489,0;-1.25,-.567,0;-3.75,-2.299,0;.5386,-7.6078,0;-5.2408,-5.0117,0;-5.1041,-6.8775,0;

Duplicates DB04003

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04003.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04003.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04003.sdf

Formula	C₂₉H₃₈N₃O₁₀P
MW	619.61
InChIKey	FXUGQWABROMTDA-OGUIPVFENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.74
logP	3.4177
PSA	224.39
MR	156.804
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-480.78089
PM7_Total_Energy_ev	-7766.49211
PM7_Electronic_Energy_ev	-83297.88733
PM7_Dipole_Debye	3.29459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	-0.961
PM7_COSMO_Area_square_ang	525.04
PM7_COSMO_Volue_cubic_ang	735.74
PM7_Electron_Affinity_ev	0.961
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	8.58
PM7_Global_Hardness_ev	4.29
PM7_Global_Softness_ev	0.2331002331002331
PM7_Chemical_Potential_ev	-5.251
PM7_Electronigativity_ev	5.251
PM7_Back_Donation_Energy_ev	-1.0725
PM7_Electrophilicity_ev	3.21363648018648
OPENEYE_Name	2-[4-[(2~{S})-2-acetamido-3-[[(1~{S})-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]amino]-3-oxo-propyl]-2-phosphono-phenoxy]acetic acid
SMILES	c1cc(c(cc1C(C)NC(=O)C(Cc2ccc(c(c2)P(=O)(O)O)OCC(=O)O)NC(=O)C)C(=O)N)OCC3CCCCC3
Canonical_SMILES	CC(=O)N[C@H](C(=O)N[C@H](c1ccc(c(c1)C(=O)N)OCC1CCCCC1)C)Cc1ccc(c(c1)P(=O)(O)O)OCC(=O)O
InChI	1/C29H38N3O10P/c1-17(21-9-11-24(22(14-21)28(30)36)41-15-19-6-4-3-5-7-19)31-29(37)23(32-18(2)33)12-20-8-10-25(42-16-27(34)35)26(13-20)43(38,39)40/h8-11,13-14,17,19,23H,3-7,12,15-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)(H,34,35)(H2,38,39,40)/f/h31-32,34,38-39H,30H2
InChI_3D	1S/C29H38N3O10P/c1-17(21-9-11-24(22(14-21)28(30)36)41-15-19-6-4-3-5-7-19)31-29(37)23(32-18(2)33)12-20-8-10-25(42-16-27(34)35)26(13-20)43(38,39)40/h8-11,13-14,17,19,23H,3-7,12,15-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)(H,34,35)(H2,38,39,40)/t17-,23-/m0/s1
AuxInfo	1/1/N:24,23,17,18,19,20,21,2,1,4,3,25,6,5,27,26,28,14,22,9,8,7,29,10,11,12,16,13,15,30,31,32,34,36,38,33,35,37,39,40,42,41,43/E:(4,5)(6,7)(34,35)(38,39,40)/F:24,23,17,18,19,20,21,2,1,4,3,25,6,5,27,26,28,14,22,9,8,7,29,10,11,12,16,13,15,30,31,32,34,38,36,33,35,39,40,37,42,41,43/E:(4,5)(6,7)(38,39)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2d6;s3d7;s4;s6d11;s7;;;;;s17;s17;s18;s19;s20s21;s14;;s9;s16;s22;s8s24;s15s25;s13;s15s28;s14s29;d13;d14;d15;d16;;s16;;;s11s26;s10s27;s12d37s39s40;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s31;s32;s38;s39;s40;/rC:-.8675,.4975,0;-1.6347,-4.3673,0;-.8675,1.5027,0;-1.6303,-5.3673,0;.8675,.4975,0;-3.3698,-4.3699,0;.8675,1.5027,0;;-2.5,-3.866,0;0,2.0104,0;-2.5001,-5.8712,0;-3.3743,-5.375,0;1.735,2.0001,0;-4,-1,0;-1.5,-1.866,0;-.7593,-7.8635,0;-3.0655,6.2759,0;-2.0805,6.1032,0;-3.712,5.513,0;-1.7385,5.1579,0;-3.37,4.5677,0;-2.3816,4.3854,0;-5,-1,0;0,-2,0;-2.5,-2.866,0;-1.6275,-7.3674,0;-.866,3.5104,0;0,-1,0;-2.5,-1.866,0;1.7379,3.0001,0;-1,-1,0;-3.5,-1.866,0;2.5995,1.4976,0;-3.5,-.134,0;-1,-2.7321,0;-.7549,-8.8635,0;-3.7383,-6.7416,0;.1045,-7.3597,0;-4.7408,-5.011,0;-5.1049,-6.3775,0;-2.4957,-6.8712,0;0,3.0104,0;-4.2396,-5.8763,0;-1.3001,.2469,0;-1.202,-4.1167,0;-1.3012,1.7514,0;-1.1966,-5.6161,0;1.3001,.2469,0;-3.8024,-4.1192,0;-3.4977,6.5272,0;-2.894,6.7456,0;-2.0804,6.6032,0;-1.588,6.1895,0;-4.1457,5.2642,0;-4.0319,5.8973,0;-1.3055,5.4079,0;-1.4164,4.7755,0;-3.373,4.0677,0;-3.8628,4.4828,0;-2.5544,3.9162,0;-5,-1.5,0;-5,-.5,0;-5.5,-1,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-3,-2.866,0;-2,-2.866,0;-1.8756,-7.8015,0;-1.3794,-6.9332,0;-.616,3.9434,0;-1.116,3.0774,0;.5,-1,0;-2.5,-1.366,0;1.3057,3.2514,0;2.1717,3.2489,0;-1.25,-.567,0;-3.75,-2.299,0;.5386,-7.6078,0;-5.2408,-5.0117,0;-5.1041,-6.8775,0;
Duplicates	DB04003
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04003.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04003.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04003.sdf