CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06124_s0_p7 (5656)

Formula C₂₇H₅₄N₇O₇

MW 588.77

InChIKey JOITUBWXBFATOR-MHNKVFLTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 96

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 95

Rotat_Bonds 27

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 14

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.12

logP 2.6882

PSA 207.13

MR 157.287

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.61363

PM7_Total_Energy_ev -7412.36107

PM7_Electronic_Energy_ev -87993.6836

PM7_Dipole_Debye 9.50057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.641

PM7_LUMO_Energy_ev -3.043

PM7_COSMO_Area_square_ang 546.13

PM7_COSMO_Volue_cubic_ang 770.61

PM7_Electron_Affinity_ev 3.043

PM7_Ionization_Energy_ev 11.641

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -7.342

PM7_Electronigativity_ev 7.342

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 6.2694770876948125

OPENEYE_Name (3~{R})-3-[[4-[[(1~{S})-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-(diethoxymethyl)butyl]carbamoyl]-3-methyl-butyl]amino]-4-oxo-butanoyl]amino]-4-(trimethylammonio)butanoate

SMILES C(=O)(CCC(=O)NC(CC(=O)[O-])C[N+](C)(C)C)NC(C(=O)NC(CCCNC(=[NH2+])N)C(OCC)OCC)CC(C)C

Canonical_SMILES CCOC([C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)N[C@@H](C[N+](C)(C)C)CC(=O)O)CC(C)C)CCCNC(=[NH2])N)OCC

InChI 1/C27H53N7O7/c1-8-40-26(41-9-2)20(11-10-14-30-27(28)29)33-25(39)21(15-18(3)4)32-23(36)13-12-22(35)31-19(16-24(37)38)17-34(5,6)7/h18-21,26H,8-17H2,1-7H3,(H7-,28,29,30,31,32,33,35,36,37,38,39)/p+1/fC27H54N7O7/h30-33H,28-29H2/q+1

InChI_3D 1S/C27H54N7O7/c1-8-40-26(41-9-2)20(11-10-14-30-27(28)29)33-25(39)21(15-18(3)4)32-23(36)13-12-22(35)31-19(16-24(37)38)17-34(5,6)7/h18-21,26,30H,8-17,28-29H2,1-7H3,(H3-,31,32,33,35,36,37,38,39)/p+1/t19-,20+,21+/m1/s1

AuxInfo 1/2/N:6,7,8,9,10,11,12,21,22,16,17,14,13,19,18,15,20,24,25,26,23,2,1,4,3,27,5,28,29,33,31,30,32,34,37,36,35,39,38,40,41/E:(1,2)(3,4)(5,6,7)(8,9)(28,29)(37,38)(40,41)/F:m/E:m/CRV:34+1,37-1/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s4;;s16;;s16;;s6;s7;s3s18;s8s9s18;s15s20;s17;s26;d5;s5;s1s23;s2s25;s3s26;s5s19;s10s11s12s20;s4;d1;d2;d3;d4;s21s27;s22s27;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s31;s32;s33;s28;/rC:;-1.5,-2.5981,0;-.866,2.2321,0;-3.2321,-3.3301,0;1.268,7.1962,0;-5.1962,5.7321,0;-4.0981,1.634,0;2.2321,1.5981,0;2.5981,.232,0;1.0981,-5.8301,0;.7321,-4.4641,0;-.2679,-6.1962,0;-.5,-.866,0;-1,-1.7321,0;-2.366,-3.8301,0;-.732,5.4641,0;-1.232,4.5981,0;.866,1.2321,0;-.232,6.3301,0;-.634,-4.8301,0;-4.3301,5.2321,0;-3.5981,2.5,0;0,1.7321,0;1.7321,.7321,0;-1.5,-4.3301,0;-1.7321,3.7321,0;-2.5981,4.2321,0;1.768,6.3301,0;1.768,8.0622,0;-.5,.866,0;-1,-3.4641,0;-.866,3.2321,0;.268,7.1962,0;.2321,-5.3301,0;-3.2321,-2.3301,0;1,0,0;-2.5,-2.5981,0;-1.7321,1.7321,0;-4.0981,-3.8301,0;-3.4641,4.7321,0;-3.0981,3.366,0;-4.9462,6.1651,0;-5.4462,5.299,0;-5.6292,5.9821,0;-3.6651,1.384,0;-4.5311,1.884,0;-4.3481,1.201,0;1.799,1.8481,0;2.4821,2.0311,0;2.6651,1.3481,0;2.3481,-.201,0;2.8481,.6651,0;3.0311,-.018,0;.8481,-6.2631,0;1.3481,-5.3971,0;1.5311,-6.0801,0;1.1651,-4.7141,0;.299,-4.2141,0;.9821,-4.0311,0;-.701,-5.9462,0;.1651,-6.4462,0;-.5179,-6.6292,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.616,-4.2631,0;-2.116,-3.3971,0;-1.1651,5.7141,0;-.299,5.2141,0;-1.6651,4.8481,0;-.799,4.3481,0;1.116,1.6651,0;.616,.799,0;.201,6.0801,0;-.6651,6.5801,0;-.884,-5.2631,0;-.384,-4.3971,0;-4.0801,5.6651,0;-4.5801,4.799,0;-4.0311,2.75,0;-3.1651,2.25,0;.25,2.1651,0;1.4821,.299,0;-1.75,-4.7631,0;-1.9821,3.299,0;-2.3481,4.6651,0;2.268,6.3301,0;2.268,8.0622,0;1.518,8.4952,0;-1,.866,0;-.5,-3.4641,0;-.433,3.4821,0;.018,7.6292,0;1.5179,5.8971,0;

Duplicates DB06124_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06124_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06124_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06124_s0_p7.sdf

Formula	C₂₇H₅₄N₇O₇
MW	588.77
InChIKey	JOITUBWXBFATOR-MHNKVFLTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	96
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	95
Rotat_Bonds	27
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	14
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.12
logP	2.6882
PSA	207.13
MR	157.287
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.61363
PM7_Total_Energy_ev	-7412.36107
PM7_Electronic_Energy_ev	-87993.6836
PM7_Dipole_Debye	9.50057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.641
PM7_LUMO_Energy_ev	-3.043
PM7_COSMO_Area_square_ang	546.13
PM7_COSMO_Volue_cubic_ang	770.61
PM7_Electron_Affinity_ev	3.043
PM7_Ionization_Energy_ev	11.641
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-7.342
PM7_Electronigativity_ev	7.342
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	6.2694770876948125
OPENEYE_Name	(3~{R})-3-[[4-[[(1~{S})-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-(diethoxymethyl)butyl]carbamoyl]-3-methyl-butyl]amino]-4-oxo-butanoyl]amino]-4-(trimethylammonio)butanoate
SMILES	C(=O)(CCC(=O)NC(CC(=O)[O-])C[N+](C)(C)C)NC(C(=O)NC(CCCNC(=[NH2+])N)C(OCC)OCC)CC(C)C
Canonical_SMILES	CCOC([C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)N[C@@H](C[N+](C)(C)C)CC(=O)O)CC(C)C)CCCNC(=[NH2])N)OCC
InChI	1/C27H53N7O7/c1-8-40-26(41-9-2)20(11-10-14-30-27(28)29)33-25(39)21(15-18(3)4)32-23(36)13-12-22(35)31-19(16-24(37)38)17-34(5,6)7/h18-21,26H,8-17H2,1-7H3,(H7-,28,29,30,31,32,33,35,36,37,38,39)/p+1/fC27H54N7O7/h30-33H,28-29H2/q+1
InChI_3D	1S/C27H54N7O7/c1-8-40-26(41-9-2)20(11-10-14-30-27(28)29)33-25(39)21(15-18(3)4)32-23(36)13-12-22(35)31-19(16-24(37)38)17-34(5,6)7/h18-21,26,30H,8-17,28-29H2,1-7H3,(H3-,31,32,33,35,36,37,38,39)/p+1/t19-,20+,21+/m1/s1
AuxInfo	1/2/N:6,7,8,9,10,11,12,21,22,16,17,14,13,19,18,15,20,24,25,26,23,2,1,4,3,27,5,28,29,33,31,30,32,34,37,36,35,39,38,40,41/E:(1,2)(3,4)(5,6,7)(8,9)(28,29)(37,38)(40,41)/F:m/E:m/CRV:34+1,37-1/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s4;;s16;;s16;;s6;s7;s3s18;s8s9s18;s15s20;s17;s26;d5;s5;s1s23;s2s25;s3s26;s5s19;s10s11s12s20;s4;d1;d2;d3;d4;s21s27;s22s27;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s31;s32;s33;s28;/rC:;-1.5,-2.5981,0;-.866,2.2321,0;-3.2321,-3.3301,0;1.268,7.1962,0;-5.1962,5.7321,0;-4.0981,1.634,0;2.2321,1.5981,0;2.5981,.232,0;1.0981,-5.8301,0;.7321,-4.4641,0;-.2679,-6.1962,0;-.5,-.866,0;-1,-1.7321,0;-2.366,-3.8301,0;-.732,5.4641,0;-1.232,4.5981,0;.866,1.2321,0;-.232,6.3301,0;-.634,-4.8301,0;-4.3301,5.2321,0;-3.5981,2.5,0;0,1.7321,0;1.7321,.7321,0;-1.5,-4.3301,0;-1.7321,3.7321,0;-2.5981,4.2321,0;1.768,6.3301,0;1.768,8.0622,0;-.5,.866,0;-1,-3.4641,0;-.866,3.2321,0;.268,7.1962,0;.2321,-5.3301,0;-3.2321,-2.3301,0;1,0,0;-2.5,-2.5981,0;-1.7321,1.7321,0;-4.0981,-3.8301,0;-3.4641,4.7321,0;-3.0981,3.366,0;-4.9462,6.1651,0;-5.4462,5.299,0;-5.6292,5.9821,0;-3.6651,1.384,0;-4.5311,1.884,0;-4.3481,1.201,0;1.799,1.8481,0;2.4821,2.0311,0;2.6651,1.3481,0;2.3481,-.201,0;2.8481,.6651,0;3.0311,-.018,0;.8481,-6.2631,0;1.3481,-5.3971,0;1.5311,-6.0801,0;1.1651,-4.7141,0;.299,-4.2141,0;.9821,-4.0311,0;-.701,-5.9462,0;.1651,-6.4462,0;-.5179,-6.6292,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.616,-4.2631,0;-2.116,-3.3971,0;-1.1651,5.7141,0;-.299,5.2141,0;-1.6651,4.8481,0;-.799,4.3481,0;1.116,1.6651,0;.616,.799,0;.201,6.0801,0;-.6651,6.5801,0;-.884,-5.2631,0;-.384,-4.3971,0;-4.0801,5.6651,0;-4.5801,4.799,0;-4.0311,2.75,0;-3.1651,2.25,0;.25,2.1651,0;1.4821,.299,0;-1.75,-4.7631,0;-1.9821,3.299,0;-2.3481,4.6651,0;2.268,6.3301,0;2.268,8.0622,0;1.518,8.4952,0;-1,.866,0;-.5,-3.4641,0;-.433,3.4821,0;.018,7.6292,0;1.5179,5.8971,0;
Duplicates	DB06124_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06124_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06124_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06124_s0_p7.sdf