CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09026_p7 (8673)

Formula C₃₀H₅₄N₃O₆

MW 552.77

InChIKey UXOWGYHJODZGMF-ZSQDOEEWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 93

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 93

Rotat_Bonds 21

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.56

logP 3.6679

PSA 147.75

MR 157.2

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.90591

PM7_Total_Energy_ev -6739.77107

PM7_Electronic_Energy_ev -78596.25328

PM7_Dipole_Debye 17.38549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.15

PM7_LUMO_Energy_ev -2.991

PM7_COSMO_Area_square_ang 533.73

PM7_COSMO_Volue_cubic_ang 748.86

PM7_Electron_Affinity_ev 2.991

PM7_Ionization_Energy_ev 11.15

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -7.0705

PM7_Electronigativity_ev 7.0705

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 6.127217826939576

OPENEYE_Name [(1~{S},2~{S},4~{S})-4-[(3-amino-2,2-dimethyl-3-oxo-propyl)carbamoyl]-2-hydroxy-1-[(2~{S})-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methyl-butyl]-5-methyl-hexyl]ammonium

SMILES c1cc(c(cc1CC(CC(C(CC(C(=O)NCC(C(=O)N)(C)C)C(C)C)O)[NH3+])C(C)C)OCCCOC)OC

Canonical_SMILES COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H]([C@H](C[C@H](C(=O)NCC(C(=O)N)(C)C)C(C)C)O)[NH3+]

InChI 1/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/p+1/fC30H54N3O6/h31,33H,32H2/q+1

InChI_3D 1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/p+1/t22-,23-,24-,25-/m0/s1

AuxInfo 1/1/N:11,12,9,10,13,14,16,15,18,1,2,23,22,17,3,20,19,21,26,25,4,27,24,28,29,5,6,7,8,30,32,31,33,36,34,35,39,37,38/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;;;;;s4;;;;;s18;s18;s7s19;s9s10s24;s11s12;s17s20s26;s20;s19s28;s8s13s14s21;s8;s28;s7s21;d7;d8;s29;s5s15;s6s22;s16s23;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s31;s31;s32;s32;s33;s36;s32;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.8881,3.9468,0;2.2936,6.4506,0;7.1199,3.8096,0;6.7559,5.1761,0;3.6111,-2.2475,0;2.2446,-2.6116,0;2.6576,5.084,0;3.6602,6.8146,0;-2.5995,1.4976,0;-4.3301,5.5104,0;2.3818,-.3797,0;-1.7321,4.0104,0;5.2521,2.5802,0;3.7483,-.0157,0;4.0242,5.4481,0;-.866,3.5104,0;-2.5981,4.5104,0;5.7534,3.4455,0;6.2546,4.3108,0;2.7458,-1.7463,0;3.2471,-.881,0;4.2496,.8496,0;4.7508,1.7149,0;3.1589,5.9493,0;2.2951,7.4506,0;3.3843,1.3509,0;4.8895,4.9468,0;4.0213,3.4481,0;1.4269,5.9518,0;5.6161,1.2137,0;-1.735,2.0001,0;0,3.0104,0;-3.4641,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.8693,3.3769,0;7.3705,4.2422,0;7.5526,3.559,0;7.1885,4.9255,0;6.3232,5.4268,0;7.0065,5.6088,0;3.8617,-1.8149,0;3.3605,-2.6802,0;4.0438,-2.4981,0;2.6772,-2.8622,0;1.8119,-2.3609,0;1.9939,-3.0442,0;2.225,5.3346,0;3.0903,4.8334,0;2.407,4.6514,0;3.2275,7.0652,0;4.0928,6.564,0;3.9108,7.2473,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-4.7631,5.7604,0;2.6324,.053,0;2.1311,-.8123,0;-1.9821,3.5774,0;-1.482,4.4434,0;5.6847,2.3296,0;4.8194,2.8309,0;3.3157,.235,0;4.181,-.2663,0;3.7736,5.0154,0;4.2748,5.8807,0;-1.116,3.0774,0;-.616,3.9434,0;-2.8481,4.0774,0;-2.3481,4.9434,0;6.186,3.1949,0;5.822,4.5615,0;2.3132,-1.4956,0;3.6797,-1.1316,0;4.6822,.599,0;4.3182,1.9656,0;2.7284,7.6999,0;1.8624,7.7012,0;3.1337,.9183,0;3.6349,1.7836,0;5.3229,5.1962,0;6.0495,1.4631,0;2.9516,1.6015,0;

Duplicates DB09026_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09026_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09026_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09026_p7.sdf

Formula	C₃₀H₅₄N₃O₆
MW	552.77
InChIKey	UXOWGYHJODZGMF-ZSQDOEEWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	93
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	93
Rotat_Bonds	21
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.56
logP	3.6679
PSA	147.75
MR	157.2
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.90591
PM7_Total_Energy_ev	-6739.77107
PM7_Electronic_Energy_ev	-78596.25328
PM7_Dipole_Debye	17.38549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.15
PM7_LUMO_Energy_ev	-2.991
PM7_COSMO_Area_square_ang	533.73
PM7_COSMO_Volue_cubic_ang	748.86
PM7_Electron_Affinity_ev	2.991
PM7_Ionization_Energy_ev	11.15
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-7.0705
PM7_Electronigativity_ev	7.0705
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	6.127217826939576
OPENEYE_Name	[(1~{S},2~{S},4~{S})-4-[(3-amino-2,2-dimethyl-3-oxo-propyl)carbamoyl]-2-hydroxy-1-[(2~{S})-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methyl-butyl]-5-methyl-hexyl]ammonium
SMILES	c1cc(c(cc1CC(CC(C(CC(C(=O)NCC(C(=O)N)(C)C)C(C)C)O)[NH3+])C(C)C)OCCCOC)OC
Canonical_SMILES	COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H]([C@H](C[C@H](C(=O)NCC(C(=O)N)(C)C)C(C)C)O)[NH3+]
InChI	1/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/p+1/fC30H54N3O6/h31,33H,32H2/q+1
InChI_3D	1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/p+1/t22-,23-,24-,25-/m0/s1
AuxInfo	1/1/N:11,12,9,10,13,14,16,15,18,1,2,23,22,17,3,20,19,21,26,25,4,27,24,28,29,5,6,7,8,30,32,31,33,36,34,35,39,37,38/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;;;;;s4;;;;;s18;s18;s7s19;s9s10s24;s11s12;s17s20s26;s20;s19s28;s8s13s14s21;s8;s28;s7s21;d7;d8;s29;s5s15;s6s22;s16s23;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s31;s31;s32;s32;s33;s36;s32;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.8881,3.9468,0;2.2936,6.4506,0;7.1199,3.8096,0;6.7559,5.1761,0;3.6111,-2.2475,0;2.2446,-2.6116,0;2.6576,5.084,0;3.6602,6.8146,0;-2.5995,1.4976,0;-4.3301,5.5104,0;2.3818,-.3797,0;-1.7321,4.0104,0;5.2521,2.5802,0;3.7483,-.0157,0;4.0242,5.4481,0;-.866,3.5104,0;-2.5981,4.5104,0;5.7534,3.4455,0;6.2546,4.3108,0;2.7458,-1.7463,0;3.2471,-.881,0;4.2496,.8496,0;4.7508,1.7149,0;3.1589,5.9493,0;2.2951,7.4506,0;3.3843,1.3509,0;4.8895,4.9468,0;4.0213,3.4481,0;1.4269,5.9518,0;5.6161,1.2137,0;-1.735,2.0001,0;0,3.0104,0;-3.4641,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.8693,3.3769,0;7.3705,4.2422,0;7.5526,3.559,0;7.1885,4.9255,0;6.3232,5.4268,0;7.0065,5.6088,0;3.8617,-1.8149,0;3.3605,-2.6802,0;4.0438,-2.4981,0;2.6772,-2.8622,0;1.8119,-2.3609,0;1.9939,-3.0442,0;2.225,5.3346,0;3.0903,4.8334,0;2.407,4.6514,0;3.2275,7.0652,0;4.0928,6.564,0;3.9108,7.2473,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-4.7631,5.7604,0;2.6324,.053,0;2.1311,-.8123,0;-1.9821,3.5774,0;-1.482,4.4434,0;5.6847,2.3296,0;4.8194,2.8309,0;3.3157,.235,0;4.181,-.2663,0;3.7736,5.0154,0;4.2748,5.8807,0;-1.116,3.0774,0;-.616,3.9434,0;-2.8481,4.0774,0;-2.3481,4.9434,0;6.186,3.1949,0;5.822,4.5615,0;2.3132,-1.4956,0;3.6797,-1.1316,0;4.6822,.599,0;4.3182,1.9656,0;2.7284,7.6999,0;1.8624,7.7012,0;3.1337,.9183,0;3.6349,1.7836,0;5.3229,5.1962,0;6.0495,1.4631,0;2.9516,1.6015,0;
Duplicates	DB09026_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09026_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09026_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09026_p7.sdf