CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11938_p7 (9658)

Formula C₃₆H₅₅N₇O₆

MW 681.87

InChIKey FWMNVWWHGCHHJJ-ZLTNXJRENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 105

Number_Heavy_Atoms 49

Number_Rings 3

Number_Bonds 107

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 13

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.64

logP -0.2067

PSA 227.83

MR 194.063

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.7953

PM7_Total_Energy_ev -8227.04696

PM7_Electronic_Energy_ev -102663.19418

PM7_Dipole_Debye 22.13325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.05

PM7_LUMO_Energy_ev -5.039

PM7_COSMO_Area_square_ang 628.91

PM7_COSMO_Volue_cubic_ang 878.93

PM7_Electron_Affinity_ev 5.039

PM7_Ionization_Energy_ev 13.05

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -9.0445

PM7_Electronigativity_ev 9.0445

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 10.211331949818998

OPENEYE_Name 4-azaniumyl-1-[(2~{R})-6-azaniumyl-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-azaniumyl-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]piperidine-4-carboxylate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCC(CC2)(C(=O)[O-])[NH3+])CCCC[NH3+])CC(C)C)Cc3ccccc3)[NH3+]

Canonical_SMILES [NH3+]CCCC[C@H](C(=O)N1CC[C@](CC1)([NH3+])C(=O)O)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)[NH3+])Cc1ccccc1)CC(C)C

InChI 1/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/p+2/fC36H55N7O6/h37-42H/q+2

InChI_3D 1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/p+3/t27-,28-,29-,30-/m1/s1

AuxInfo 1/1/N:23,24,1,2,3,4,5,6,27,28,7,8,9,10,29,18,19,31,20,21,30,25,26,36,11,12,34,32,33,35,16,15,17,14,13,22,39,40,38,41,43,42,37,47,46,48,45,44,49/E:(1,2)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)(48,49)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+N+NNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s18;s19;s13s18s19;;;s11;s12;;s27;s27;;s28;s14s29;s15s30;s16s25;s17s26;s23s24s30;s14s20s21;s22;s31;s34;s15s32;s17s33;s16s35;d13;d14;d15;d16;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s38;s38;s39;s39;s40;s40;s41;s42;s43;s38;s39;s40;/rC:1.3519,12.6151,0;6.9887,8.6406,0;.8493,11.7505,0;2.3519,12.618,0;6.9916,7.6406,0;6.1241,9.1431,0;1.3519,10.88,0;2.8545,11.7475,0;6.121,7.138,0;5.2535,8.6405,0;2.3571,10.874,0;5.2476,7.6354,0;1.1236,-1.3417,0;0,3.7604,0;.634,5.1264,0;2.866,7.9925,0;2,5.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3,3.0283,0;2.634,1.6623,0;3.2321,9.3585,0;3.7321,6.7604,0;-2.5981,5.2604,0;-3.4641,5.7604,0;-1.7321,4.7604,0;1.634,3.3944,0;-4.3301,6.2604,0;-.866,4.2604,0;1.134,4.2604,0;2.366,8.8585,0;2.866,6.2604,0;2.134,2.5283,0;0,2.0104,0;-1.1236,-1.3417,0;-5.1962,6.7604,0;1.5,8.3585,0;-.366,5.1264,0;2,4.7604,0;2.366,7.1264,0;.7807,-2.281,0;.866,4.2604,0;1.134,5.9925,0;3.866,7.9925,0;1.134,6.2604,0;2.1086,-1.169,0;1.1019,13.0481,0;7.4217,8.8906,0;.3493,11.7512,0;2.6012,13.0514,0;7.4249,7.3912,0;6.1248,9.6431,0;1.1006,10.4477,0;3.3545,11.7489,0;6.1225,6.638,0;4.8213,8.8918,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.25,2.5953,0;2.75,3.4614,0;3.433,3.2783,0;3.067,1.9123,0;2.201,1.4123,0;2.884,1.2293,0;3.6651,9.6085,0;3.4821,8.9255,0;3.9821,6.3274,0;3.4821,7.1934,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-1.9821,4.3274,0;-1.4821,5.1934,0;1.201,3.1444,0;2.067,3.6444,0;-4.0801,6.6934,0;-4.5801,5.8274,0;-1.116,3.8274,0;.701,4.0104,0;2.116,9.2915,0;3.116,5.8274,0;1.701,2.2783,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;-4.9462,7.1934,0;-5.4462,6.3274,0;1.25,8.7915,0;1.75,7.9255,0;-.616,5.5594,0;2.433,4.5104,0;1.866,7.1264,0;-1.4446,-1.725,0;-5.6292,7.0104,0;1.067,8.1085,0;

Duplicates DB11938_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11938_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11938_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11938_p7.sdf

Formula	C₃₆H₅₅N₇O₆
MW	681.87
InChIKey	FWMNVWWHGCHHJJ-ZLTNXJRENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	105
Number_Heavy_Atoms	49
Number_Rings	3
Number_Bonds	107
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	13
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.64
logP	-0.2067
PSA	227.83
MR	194.063
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.7953
PM7_Total_Energy_ev	-8227.04696
PM7_Electronic_Energy_ev	-102663.19418
PM7_Dipole_Debye	22.13325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.05
PM7_LUMO_Energy_ev	-5.039
PM7_COSMO_Area_square_ang	628.91
PM7_COSMO_Volue_cubic_ang	878.93
PM7_Electron_Affinity_ev	5.039
PM7_Ionization_Energy_ev	13.05
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-9.0445
PM7_Electronigativity_ev	9.0445
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	10.211331949818998
OPENEYE_Name	4-azaniumyl-1-[(2~{R})-6-azaniumyl-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-azaniumyl-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]piperidine-4-carboxylate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCC(CC2)(C(=O)[O-])[NH3+])CCCC[NH3+])CC(C)C)Cc3ccccc3)[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@H](C(=O)N1CC[C@](CC1)([NH3+])C(=O)O)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)[NH3+])Cc1ccccc1)CC(C)C
InChI	1/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/p+2/fC36H55N7O6/h37-42H/q+2
InChI_3D	1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/p+3/t27-,28-,29-,30-/m1/s1
AuxInfo	1/1/N:23,24,1,2,3,4,5,6,27,28,7,8,9,10,29,18,19,31,20,21,30,25,26,36,11,12,34,32,33,35,16,15,17,14,13,22,39,40,38,41,43,42,37,47,46,48,45,44,49/E:(1,2)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)(48,49)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+N+NNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s18;s19;s13s18s19;;;s11;s12;;s27;s27;;s28;s14s29;s15s30;s16s25;s17s26;s23s24s30;s14s20s21;s22;s31;s34;s15s32;s17s33;s16s35;d13;d14;d15;d16;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s38;s38;s39;s39;s40;s40;s41;s42;s43;s38;s39;s40;/rC:1.3519,12.6151,0;6.9887,8.6406,0;.8493,11.7505,0;2.3519,12.618,0;6.9916,7.6406,0;6.1241,9.1431,0;1.3519,10.88,0;2.8545,11.7475,0;6.121,7.138,0;5.2535,8.6405,0;2.3571,10.874,0;5.2476,7.6354,0;1.1236,-1.3417,0;0,3.7604,0;.634,5.1264,0;2.866,7.9925,0;2,5.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3,3.0283,0;2.634,1.6623,0;3.2321,9.3585,0;3.7321,6.7604,0;-2.5981,5.2604,0;-3.4641,5.7604,0;-1.7321,4.7604,0;1.634,3.3944,0;-4.3301,6.2604,0;-.866,4.2604,0;1.134,4.2604,0;2.366,8.8585,0;2.866,6.2604,0;2.134,2.5283,0;0,2.0104,0;-1.1236,-1.3417,0;-5.1962,6.7604,0;1.5,8.3585,0;-.366,5.1264,0;2,4.7604,0;2.366,7.1264,0;.7807,-2.281,0;.866,4.2604,0;1.134,5.9925,0;3.866,7.9925,0;1.134,6.2604,0;2.1086,-1.169,0;1.1019,13.0481,0;7.4217,8.8906,0;.3493,11.7512,0;2.6012,13.0514,0;7.4249,7.3912,0;6.1248,9.6431,0;1.1006,10.4477,0;3.3545,11.7489,0;6.1225,6.638,0;4.8213,8.8918,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.25,2.5953,0;2.75,3.4614,0;3.433,3.2783,0;3.067,1.9123,0;2.201,1.4123,0;2.884,1.2293,0;3.6651,9.6085,0;3.4821,8.9255,0;3.9821,6.3274,0;3.4821,7.1934,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-1.9821,4.3274,0;-1.4821,5.1934,0;1.201,3.1444,0;2.067,3.6444,0;-4.0801,6.6934,0;-4.5801,5.8274,0;-1.116,3.8274,0;.701,4.0104,0;2.116,9.2915,0;3.116,5.8274,0;1.701,2.2783,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;-4.9462,7.1934,0;-5.4462,6.3274,0;1.25,8.7915,0;1.75,7.9255,0;-.616,5.5594,0;2.433,4.5104,0;1.866,7.1264,0;-1.4446,-1.725,0;-5.6292,7.0104,0;1.067,8.1085,0;
Duplicates	DB11938_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11938_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11938_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11938_p7.sdf