CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01984_p7 (2233)

Formula C₃₈H₅₆N₇O₁₀

MW 770.9

InChIKey LKCWMWZIRUHWBW-PPJJYABJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 113

Number_Heavy_Atoms 55

Number_Rings 3

Number_Bonds 115

Rotat_Bonds 29

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 17

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 2.86

logP 5.4271

PSA 293.19

MR 203.484

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -499.74537

PM7_Total_Energy_ev -9684.75091

PM7_Electronic_Energy_ev -130411.93586

PM7_Dipole_Debye 25.1739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.829

PM7_LUMO_Energy_ev 1.006

PM7_COSMO_Area_square_ang 611.45

PM7_COSMO_Volue_cubic_ang 952.76

PM7_Electron_Affinity_ev -1.006

PM7_Ionization_Energy_ev 5.829

PM7_Energy_Gap_ev 6.835

PM7_Global_Hardness_ev 3.4175

PM7_Global_Softness_ev 0.29261155815654716

PM7_Chemical_Potential_ev -2.4115

PM7_Electronigativity_ev 2.4115

PM7_Back_Donation_Energy_ev -0.854375

PM7_Electrophilicity_ev 0.8508167154352597

OPENEYE_Name (4~{S})-4-[[(2~{S})-2-[[(3~{R})-3-(benzyloxycarbonylamino)-4-cyclohexyl-2-oxo-butanoyl]amino]-5-(diaminomethyleneammonio)pentanoyl]amino]-5-[[(1~{S})-1-carboxylato-2-cyclohexyl-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CC2CCCCC2)CCC(=O)[O-])CCC[NH+]=C(N)N)CC3CCCCC3

Canonical_SMILES NC(=[NH]CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1CCCCC1)CCC(=O)O)NC(=O)C(=O)[C@H](NC(=O)OCc1ccccc1)CC1CCCCC1)N

InChI 1/C38H57N7O10/c39-37(40)41-20-10-17-27(33(49)42-28(18-19-31(46)47)34(50)44-30(36(52)53)22-25-13-6-2-7-14-25)43-35(51)32(48)29(21-24-11-4-1-5-12-24)45-38(54)55-23-26-15-8-3-9-16-26/h3,8-9,15-16,24-25,27-30H,1-2,4-7,10-14,17-23H2,(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,47)(H,52,53)(H4,39,40,41)/p-1/fC38H56N7O10/h41-45H,39-40H2/q-1

InChI_3D 1S/C38H58N7O10/c39-37(40)41-20-10-17-27(33(49)42-28(18-19-31(46)47)34(50)44-30(36(52)53)22-25-13-6-2-7-14-25)43-35(51)32(48)29(21-24-11-4-1-5-12-24)45-38(54)55-23-26-15-8-3-9-16-26/h3,8-9,15-16,24-25,27-30,41H,1-2,4-7,10-14,17-23,39-40H2,(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,47)(H,52,53)/t27-,28-,29+,30-/m0/s1

AuxInfo 1/1/N:15,16,1,17,18,19,20,2,3,32,21,22,23,24,4,5,33,31,28,34,29,30,27,25,26,6,36,37,35,38,11,7,9,10,8,12,13,14,40,41,39,43,42,44,45,50,53,46,48,49,47,51,54,52,55/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(39,40)(46,47)(52,53)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;;;;;;;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s11;s25;s26;s28;;s32;s32;s7s29;s9s33;s10s31;s12s30;d13s34;s13;s13;s8s36;s9s37;s10s38;s14s35;d7;d8;d9;d10;d11;d12;d14;s11;s12;s14s27;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s40;s40;s41;s41;s42;s43;s44;s45;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,6.5104,0;-3.4641,6.0104,0;-5.3301,7.5104,0;-6.8301,5.6444,0;-8.8301,7.6444,0;-7.6962,3.1444,0;-5.1962,12.0104,0;-.866,4.5104,0;1.5335,9.0759,0;-11.9837,5.4397,0;1.3607,8.0908,0;.7705,9.7224,0;-11.0443,5.7826,0;-12.1621,4.4557,0;.4155,7.7489,0;-.1747,9.3804,0;-10.2755,5.1349,0;-11.3934,3.808,0;-.3571,8.392,0;-10.4462,4.1444,0;0,3.0104,0;-7.8301,7.6444,0;-1.2321,6.8764,0;-8.6962,4.1444,0;-6.8301,7.6444,0;-4.3301,9.5104,0;-4.3301,8.5104,0;-4.3301,10.5104,0;-1.7321,6.0104,0;-4.3301,7.5104,0;-6.8301,6.6444,0;-7.6962,4.1444,0;-4.3301,11.5104,0;-5.1962,13.0104,0;-6.0622,11.5104,0;-4.3301,6.5104,0;-5.8301,6.6444,0;-7.6962,5.1444,0;-.866,5.5104,0;-2.5981,7.5104,0;-3.4641,5.0104,0;-5.8301,8.3764,0;-5.9641,5.1444,0;-9.3301,6.7783,0;-8.5622,2.6444,0;-1.7321,4.0104,0;-9.3301,8.5104,0;-6.8301,2.6444,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7847,9.5081,0;2.0031,8.9044,0;-12.4837,5.4411,0;-12.07,5.9321,0;1.8607,8.0908,0;1.4471,7.5984,0;.5218,10.1561,0;1.1548,10.0423,0;-11.2943,6.2156,0;-10.6609,6.1036,0;-12.4134,4.0234,0;-12.6313,4.6285,0;.6655,7.3159,0;.0331,7.4268,0;-.6747,9.3834,0;-.2596,9.8732,0;-10.0255,5.5679,0;-9.8053,4.9648,0;-11.1459,3.3736,0;-11.7776,3.4882,0;-.8262,8.5648,0;-10.3613,3.6516,0;-.5,3.0104,0;.5,3.0104,0;-7.8301,7.1444,0;-7.8301,8.1444,0;-.799,6.6264,0;-1.6651,7.1264,0;-8.6962,4.6444,0;-8.6962,3.6444,0;-6.8301,8.1444,0;-6.3301,7.6444,0;-3.8301,9.5104,0;-4.8301,9.5104,0;-4.8301,8.5104,0;-3.8301,8.5104,0;-3.8301,10.5104,0;-4.8301,10.5104,0;-1.9821,5.5774,0;-3.8301,7.5104,0;-7.3301,6.6444,0;-7.1962,4.1444,0;-4.7631,13.2604,0;-5.6292,13.2604,0;-6.4952,11.7604,0;-6.0622,11.0104,0;-4.7631,6.2604,0;-5.5801,6.2114,0;-8.1292,5.3944,0;-.433,5.7604,0;-3.8971,11.7604,0;

Duplicates DB01984_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01984_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01984_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01984_p7.sdf

Formula	C₃₈H₅₆N₇O₁₀
MW	770.9
InChIKey	LKCWMWZIRUHWBW-PPJJYABJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	113
Number_Heavy_Atoms	55
Number_Rings	3
Number_Bonds	115
Rotat_Bonds	29
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	17
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	2.86
logP	5.4271
PSA	293.19
MR	203.484
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-499.74537
PM7_Total_Energy_ev	-9684.75091
PM7_Electronic_Energy_ev	-130411.93586
PM7_Dipole_Debye	25.1739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.829
PM7_LUMO_Energy_ev	1.006
PM7_COSMO_Area_square_ang	611.45
PM7_COSMO_Volue_cubic_ang	952.76
PM7_Electron_Affinity_ev	-1.006
PM7_Ionization_Energy_ev	5.829
PM7_Energy_Gap_ev	6.835
PM7_Global_Hardness_ev	3.4175
PM7_Global_Softness_ev	0.29261155815654716
PM7_Chemical_Potential_ev	-2.4115
PM7_Electronigativity_ev	2.4115
PM7_Back_Donation_Energy_ev	-0.854375
PM7_Electrophilicity_ev	0.8508167154352597
OPENEYE_Name	(4~{S})-4-[[(2~{S})-2-[[(3~{R})-3-(benzyloxycarbonylamino)-4-cyclohexyl-2-oxo-butanoyl]amino]-5-(diaminomethyleneammonio)pentanoyl]amino]-5-[[(1~{S})-1-carboxylato-2-cyclohexyl-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CC2CCCCC2)CCC(=O)[O-])CCC[NH+]=C(N)N)CC3CCCCC3
Canonical_SMILES	NC(=[NH]CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1CCCCC1)CCC(=O)O)NC(=O)C(=O)[C@H](NC(=O)OCc1ccccc1)CC1CCCCC1)N
InChI	1/C38H57N7O10/c39-37(40)41-20-10-17-27(33(49)42-28(18-19-31(46)47)34(50)44-30(36(52)53)22-25-13-6-2-7-14-25)43-35(51)32(48)29(21-24-11-4-1-5-12-24)45-38(54)55-23-26-15-8-3-9-16-26/h3,8-9,15-16,24-25,27-30H,1-2,4-7,10-14,17-23H2,(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,47)(H,52,53)(H4,39,40,41)/p-1/fC38H56N7O10/h41-45H,39-40H2/q-1
InChI_3D	1S/C38H58N7O10/c39-37(40)41-20-10-17-27(33(49)42-28(18-19-31(46)47)34(50)44-30(36(52)53)22-25-13-6-2-7-14-25)43-35(51)32(48)29(21-24-11-4-1-5-12-24)45-38(54)55-23-26-15-8-3-9-16-26/h3,8-9,15-16,24-25,27-30,41H,1-2,4-7,10-14,17-23,39-40H2,(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,47)(H,52,53)/t27-,28-,29+,30-/m0/s1
AuxInfo	1/1/N:15,16,1,17,18,19,20,2,3,32,21,22,23,24,4,5,33,31,28,34,29,30,27,25,26,6,36,37,35,38,11,7,9,10,8,12,13,14,40,41,39,43,42,44,45,50,53,46,48,49,47,51,54,52,55/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(39,40)(46,47)(52,53)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;;;;;;;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s11;s25;s26;s28;;s32;s32;s7s29;s9s33;s10s31;s12s30;d13s34;s13;s13;s8s36;s9s37;s10s38;s14s35;d7;d8;d9;d10;d11;d12;d14;s11;s12;s14s27;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s40;s40;s41;s41;s42;s43;s44;s45;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,6.5104,0;-3.4641,6.0104,0;-5.3301,7.5104,0;-6.8301,5.6444,0;-8.8301,7.6444,0;-7.6962,3.1444,0;-5.1962,12.0104,0;-.866,4.5104,0;1.5335,9.0759,0;-11.9837,5.4397,0;1.3607,8.0908,0;.7705,9.7224,0;-11.0443,5.7826,0;-12.1621,4.4557,0;.4155,7.7489,0;-.1747,9.3804,0;-10.2755,5.1349,0;-11.3934,3.808,0;-.3571,8.392,0;-10.4462,4.1444,0;0,3.0104,0;-7.8301,7.6444,0;-1.2321,6.8764,0;-8.6962,4.1444,0;-6.8301,7.6444,0;-4.3301,9.5104,0;-4.3301,8.5104,0;-4.3301,10.5104,0;-1.7321,6.0104,0;-4.3301,7.5104,0;-6.8301,6.6444,0;-7.6962,4.1444,0;-4.3301,11.5104,0;-5.1962,13.0104,0;-6.0622,11.5104,0;-4.3301,6.5104,0;-5.8301,6.6444,0;-7.6962,5.1444,0;-.866,5.5104,0;-2.5981,7.5104,0;-3.4641,5.0104,0;-5.8301,8.3764,0;-5.9641,5.1444,0;-9.3301,6.7783,0;-8.5622,2.6444,0;-1.7321,4.0104,0;-9.3301,8.5104,0;-6.8301,2.6444,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7847,9.5081,0;2.0031,8.9044,0;-12.4837,5.4411,0;-12.07,5.9321,0;1.8607,8.0908,0;1.4471,7.5984,0;.5218,10.1561,0;1.1548,10.0423,0;-11.2943,6.2156,0;-10.6609,6.1036,0;-12.4134,4.0234,0;-12.6313,4.6285,0;.6655,7.3159,0;.0331,7.4268,0;-.6747,9.3834,0;-.2596,9.8732,0;-10.0255,5.5679,0;-9.8053,4.9648,0;-11.1459,3.3736,0;-11.7776,3.4882,0;-.8262,8.5648,0;-10.3613,3.6516,0;-.5,3.0104,0;.5,3.0104,0;-7.8301,7.1444,0;-7.8301,8.1444,0;-.799,6.6264,0;-1.6651,7.1264,0;-8.6962,4.6444,0;-8.6962,3.6444,0;-6.8301,8.1444,0;-6.3301,7.6444,0;-3.8301,9.5104,0;-4.8301,9.5104,0;-4.8301,8.5104,0;-3.8301,8.5104,0;-3.8301,10.5104,0;-4.8301,10.5104,0;-1.9821,5.5774,0;-3.8301,7.5104,0;-7.3301,6.6444,0;-7.1962,4.1444,0;-4.7631,13.2604,0;-5.6292,13.2604,0;-6.4952,11.7604,0;-6.0622,11.0104,0;-4.7631,6.2604,0;-5.5801,6.2114,0;-8.1292,5.3944,0;-.433,5.7604,0;-3.8971,11.7604,0;
Duplicates	DB01984_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01984_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01984_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01984_p7.sdf