CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16290_p7 (12977)

Formula C₃₅H₅₇N₁₀O₁₅

MW 857.89

InChIKey AKWRNBWMGFUAMF-OCTQKVJLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 117

Number_Heavy_Atoms 60

Number_Rings 1

Number_Bonds 117

Rotat_Bonds 37

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 25

HB_Donor 16

HB_Acceptor 15

OpenEye_HB_Donors 20

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 16

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -6.44

logP -5.0282

PSA 438.9

MR 204.628

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -546.79738

PM7_Total_Energy_ev -11358.45701

PM7_Electronic_Energy_ev -136562.32204

PM7_Dipole_Debye 31.70594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.442

PM7_LUMO_Energy_ev -3.382

PM7_COSMO_Area_square_ang 782.62

PM7_COSMO_Volue_cubic_ang 1007.78

PM7_Electron_Affinity_ev 3.382

PM7_Ionization_Energy_ev 10.442

PM7_Energy_Gap_ev 7.06

PM7_Global_Hardness_ev 3.53

PM7_Global_Softness_ev 0.28328611898017

PM7_Chemical_Potential_ev -6.912

PM7_Electronigativity_ev 6.912

PM7_Back_Donation_Energy_ev -0.8825

PM7_Electrophilicity_ev 6.767102549575071

OPENEYE_Name [(1~{R})-2-[[(1~{S})-2-[[(1~{S},2~{R})-1-[[(1~{S},2~{R})-1-[[(1~{S},2~{R})-1-[[(1~{S})-3-amino-1-[[(1~{S})-2-[[(1~{S},2~{R})-1-carbamoyl-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-hydroxy-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)N)C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C)[NH3+])O

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)Cc1ccc(cc1)O)CC(=O)N)[C@H](O)C)[C@H](O)C)[C@H](O)C)NC(=O)[C@H]([NH3+])C

InChI 1/C35H56N10O15/c1-13(36)29(54)41-22(12-46)32(57)43-26(16(4)49)34(59)45-27(17(5)50)35(60)44-25(15(3)48)33(58)40-21(11-23(37)52)30(55)39-20(10-18-6-8-19(51)9-7-18)31(56)42-24(14(2)47)28(38)53/h6-9,13-17,20-22,24-27,46-51H,10-12,36H2,1-5H3,(H2,37,52)(H2,38,53)(H,39,55)(H,40,58)(H,41,54)(H,42,56)(H,43,57)(H,44,60)(H,45,59)/p+1/fC35H57N10O15/h36,39-45H,37-38H2/q+1

InChI_3D 1S/C35H56N10O15/c1-13(36)29(54)41-22(12-46)32(57)43-26(16(4)49)34(59)45-27(17(5)50)35(60)44-25(15(3)48)33(58)40-21(11-23(37)52)30(55)39-20(10-18-6-8-19(51)9-7-18)31(56)42-24(14(2)47)28(38)53/h6-9,13-17,20-22,24-27,46-51H,10-12,36H2,1-5H3,(H2,37,52)(H2,38,53)(H,39,55)(H,40,58)(H,41,54)(H,42,56)(H,43,57)(H,44,60)(H,45,59)/p+1/t13-,14-,15-,16-,17-,20+,21+,22+,24+,25+,26+,27+/m1/s1

AuxInfo 1/1/N:16,17,18,20,19,1,2,3,4,21,22,23,25,32,33,35,34,5,6,26,27,28,7,24,29,31,30,8,9,11,10,12,13,15,14,38,36,37,40,41,42,39,43,44,45,56,57,58,60,59,55,46,47,48,50,49,51,52,54,53/E:(6,7)(8,9)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;;;s5;s7;;s8;s9s16;s10s21;s11s22;s12s23;s13;s14;s15;s17s24;s18s29;s19s30;s20s31;s7;s8;s25;s10s24;s11s26;s13s27;s9s28;s12s31;s14s29;s15s30;d7;d8;d9;d10;d11;d12;d13;d14;d15;s6;s23;s32;s33;s34;s35;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s55;s56;s57;s58;s59;s60;s38;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5,-4.866,0;3.5,-2.866,0;-11.3301,-1.5,0;1,-2,0;-1.5,-2.866,0;-10.4641,.732,0;-4,-2,0;-5.866,-.5,0;-8.2321,-.134,0;-11.6962,-2.866,0;2.5,-4.866,0;-5,-4,0;-7.0981,-2.366,0;-9.7321,2.4641,0;0,-1,0;-2.5,-3.866,0;-11.8301,1.0981,0;2.5,-2.866,0;-10.8301,-2.366,0;0,-2,0;-2.5,-2.866,0;-11.3301,.232,0;-5,-2,0;-6.7321,-1,0;-8.7321,.732,0;2.5,-3.866,0;-5,-3,0;-7.5981,-1.5,0;-9.2321,1.5981,0;-1.634,-5.366,0;4,-2,0;-9.9641,-1.866,0;1.5,-2.866,0;-1,-2,0;-3.5,-2.866,0;-10.8301,-.634,0;-9.5981,.232,0;-5,-1,0;-7.2321,-.134,0;-3.366,-5.366,0;4,-3.732,0;-12.3301,-1.5,0;1.5,-1.134,0;-1,-3.7321,0;-10.4641,1.732,0;-3.5,-1.134,0;-5.866,.5,0;-8.7321,-1,0;0,3.0104,0;-12.3301,1.9641,0;1.5,-3.866,0;-6,-3,0;-8.4641,-2,0;-8.366,2.0981,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-11.9462,-2.433,0;-11.4462,-3.299,0;-12.1292,-3.116,0;2,-4.866,0;2.5,-5.366,0;3,-4.866,0;-4.5,-4,0;-5,-4.5,0;-5.5,-4,0;-6.6651,-2.116,0;-7.5311,-2.616,0;-6.8481,-2.799,0;-9.299,2.7141,0;-9.9821,2.8971,0;-10.1651,2.2141,0;-.5,-1,0;.5,-1,0;-2,-3.866,0;-3,-3.866,0;-12.2631,.8481,0;-11.3971,1.3481,0;2.5,-2.366,0;-10.5801,-2.799,0;0,-2.5,0;-2.5,-2.366,0;-11.7631,-.018,0;-5.5,-2,0;-6.4821,-1.433,0;-8.299,.982,0;3,-3.866,0;-4.5,-3,0;-7.8481,-1.067,0;-9.6651,1.3481,0;-1.201,-5.116,0;-1.634,-5.866,0;4.5,-2,0;3.75,-1.567,0;-9.7141,-2.299,0;-10.2141,-1.433,0;1.25,-3.299,0;-1.25,-1.567,0;-3.75,-3.299,0;-10.3301,-.634,0;-9.5981,-.268,0;-4.567,-.75,0;-6.9821,.299,0;-.433,3.2604,0;-12.8301,1.9641,0;1.25,-4.299,0;-6.25,-3.433,0;-8.4641,-2.5,0;-8.366,2.5981,0;-9.5311,-1.616,0;

Duplicates DB16290_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16290_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16290_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16290_p7.sdf

Formula	C₃₅H₅₇N₁₀O₁₅
MW	857.89
InChIKey	AKWRNBWMGFUAMF-OCTQKVJLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	117
Number_Heavy_Atoms	60
Number_Rings	1
Number_Bonds	117
Rotat_Bonds	37
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	25
HB_Donor	16
HB_Acceptor	15
OpenEye_HB_Donors	20
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	16
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-6.44
logP	-5.0282
PSA	438.9
MR	204.628
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-546.79738
PM7_Total_Energy_ev	-11358.45701
PM7_Electronic_Energy_ev	-136562.32204
PM7_Dipole_Debye	31.70594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.442
PM7_LUMO_Energy_ev	-3.382
PM7_COSMO_Area_square_ang	782.62
PM7_COSMO_Volue_cubic_ang	1007.78
PM7_Electron_Affinity_ev	3.382
PM7_Ionization_Energy_ev	10.442
PM7_Energy_Gap_ev	7.06
PM7_Global_Hardness_ev	3.53
PM7_Global_Softness_ev	0.28328611898017
PM7_Chemical_Potential_ev	-6.912
PM7_Electronigativity_ev	6.912
PM7_Back_Donation_Energy_ev	-0.8825
PM7_Electrophilicity_ev	6.767102549575071
OPENEYE_Name	[(1~{R})-2-[[(1~{S})-2-[[(1~{S},2~{R})-1-[[(1~{S},2~{R})-1-[[(1~{S},2~{R})-1-[[(1~{S})-3-amino-1-[[(1~{S})-2-[[(1~{S},2~{R})-1-carbamoyl-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-hydroxy-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)N)C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C)[NH3+])O
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)Cc1ccc(cc1)O)CC(=O)N)[C@H](O)C)[C@H](O)C)[C@H](O)C)NC(=O)[C@H]([NH3+])C
InChI	1/C35H56N10O15/c1-13(36)29(54)41-22(12-46)32(57)43-26(16(4)49)34(59)45-27(17(5)50)35(60)44-25(15(3)48)33(58)40-21(11-23(37)52)30(55)39-20(10-18-6-8-19(51)9-7-18)31(56)42-24(14(2)47)28(38)53/h6-9,13-17,20-22,24-27,46-51H,10-12,36H2,1-5H3,(H2,37,52)(H2,38,53)(H,39,55)(H,40,58)(H,41,54)(H,42,56)(H,43,57)(H,44,60)(H,45,59)/p+1/fC35H57N10O15/h36,39-45H,37-38H2/q+1
InChI_3D	1S/C35H56N10O15/c1-13(36)29(54)41-22(12-46)32(57)43-26(16(4)49)34(59)45-27(17(5)50)35(60)44-25(15(3)48)33(58)40-21(11-23(37)52)30(55)39-20(10-18-6-8-19(51)9-7-18)31(56)42-24(14(2)47)28(38)53/h6-9,13-17,20-22,24-27,46-51H,10-12,36H2,1-5H3,(H2,37,52)(H2,38,53)(H,39,55)(H,40,58)(H,41,54)(H,42,56)(H,43,57)(H,44,60)(H,45,59)/p+1/t13-,14-,15-,16-,17-,20+,21+,22+,24+,25+,26+,27+/m1/s1
AuxInfo	1/1/N:16,17,18,20,19,1,2,3,4,21,22,23,25,32,33,35,34,5,6,26,27,28,7,24,29,31,30,8,9,11,10,12,13,15,14,38,36,37,40,41,42,39,43,44,45,56,57,58,60,59,55,46,47,48,50,49,51,52,54,53/E:(6,7)(8,9)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;;;s5;s7;;s8;s9s16;s10s21;s11s22;s12s23;s13;s14;s15;s17s24;s18s29;s19s30;s20s31;s7;s8;s25;s10s24;s11s26;s13s27;s9s28;s12s31;s14s29;s15s30;d7;d8;d9;d10;d11;d12;d13;d14;d15;s6;s23;s32;s33;s34;s35;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s55;s56;s57;s58;s59;s60;s38;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5,-4.866,0;3.5,-2.866,0;-11.3301,-1.5,0;1,-2,0;-1.5,-2.866,0;-10.4641,.732,0;-4,-2,0;-5.866,-.5,0;-8.2321,-.134,0;-11.6962,-2.866,0;2.5,-4.866,0;-5,-4,0;-7.0981,-2.366,0;-9.7321,2.4641,0;0,-1,0;-2.5,-3.866,0;-11.8301,1.0981,0;2.5,-2.866,0;-10.8301,-2.366,0;0,-2,0;-2.5,-2.866,0;-11.3301,.232,0;-5,-2,0;-6.7321,-1,0;-8.7321,.732,0;2.5,-3.866,0;-5,-3,0;-7.5981,-1.5,0;-9.2321,1.5981,0;-1.634,-5.366,0;4,-2,0;-9.9641,-1.866,0;1.5,-2.866,0;-1,-2,0;-3.5,-2.866,0;-10.8301,-.634,0;-9.5981,.232,0;-5,-1,0;-7.2321,-.134,0;-3.366,-5.366,0;4,-3.732,0;-12.3301,-1.5,0;1.5,-1.134,0;-1,-3.7321,0;-10.4641,1.732,0;-3.5,-1.134,0;-5.866,.5,0;-8.7321,-1,0;0,3.0104,0;-12.3301,1.9641,0;1.5,-3.866,0;-6,-3,0;-8.4641,-2,0;-8.366,2.0981,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-11.9462,-2.433,0;-11.4462,-3.299,0;-12.1292,-3.116,0;2,-4.866,0;2.5,-5.366,0;3,-4.866,0;-4.5,-4,0;-5,-4.5,0;-5.5,-4,0;-6.6651,-2.116,0;-7.5311,-2.616,0;-6.8481,-2.799,0;-9.299,2.7141,0;-9.9821,2.8971,0;-10.1651,2.2141,0;-.5,-1,0;.5,-1,0;-2,-3.866,0;-3,-3.866,0;-12.2631,.8481,0;-11.3971,1.3481,0;2.5,-2.366,0;-10.5801,-2.799,0;0,-2.5,0;-2.5,-2.366,0;-11.7631,-.018,0;-5.5,-2,0;-6.4821,-1.433,0;-8.299,.982,0;3,-3.866,0;-4.5,-3,0;-7.8481,-1.067,0;-9.6651,1.3481,0;-1.201,-5.116,0;-1.634,-5.866,0;4.5,-2,0;3.75,-1.567,0;-9.7141,-2.299,0;-10.2141,-1.433,0;1.25,-3.299,0;-1.25,-1.567,0;-3.75,-3.299,0;-10.3301,-.634,0;-9.5981,-.268,0;-4.567,-.75,0;-6.9821,.299,0;-.433,3.2604,0;-12.8301,1.9641,0;1.25,-4.299,0;-6.25,-3.433,0;-8.4641,-2.5,0;-8.366,2.5981,0;-9.5311,-1.616,0;
Duplicates	DB16290_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16290_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16290_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16290_p7.sdf