CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04697_p0 (5019)

Formula C₃₈H₆₁N₁₁O₆

MW 767.97

InChIKey PCCHJIAHIWBHDQ-OPNJKOTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 119

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 17

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.16

logP 4.5813

PSA 299.73

MR 213.229

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.5994

PM7_Total_Energy_ev -9312.95184

PM7_Electronic_Energy_ev -123947.85301

PM7_Dipole_Debye 5.89453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.241

PM7_LUMO_Energy_ev 0.266

PM7_COSMO_Area_square_ang 677.47

PM7_COSMO_Volue_cubic_ang 975.74

PM7_Electron_Affinity_ev -0.266

PM7_Ionization_Energy_ev 8.241

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -3.9875

PM7_Electronigativity_ev 3.9875

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 1.8690673856823792

OPENEYE_Name (2~{S})-~{N}-[(1~{R})-2-[[(1~{S})-1-carbamoyl-5-guanidino-pentyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-1-[(2~{R})-3-cyclohexyl-2-[[4-(guanidinomethyl)cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)N)CCCCN=C(N)N)NC(=O)C2CCN2C(=O)C(CC3CCCCC3)NC(=O)C4CCC(CC4)CN=C(N)N)O

Canonical_SMILES NC(=NCCCC[C@@H](C(=O)N)NC(=O)[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@H](NC(=O)[C@@H]1CC[C@@H](CC1)CN=C(N)N)CC1CCCCC1)Cc1ccc(cc1)O)N

InChI 1/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/f/h46-48H,39-43H2

InChI_3D 1S/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/t25-,26+,28-,29+,30+,31-/m0/s1

AuxInfo 1/1/N:14,15,16,32,33,19,20,34,21,22,1,2,17,18,3,4,23,35,24,29,30,31,27,5,28,25,6,37,38,36,26,10,7,11,8,9,13,12,42,45,46,43,44,40,39,49,48,47,41,55,53,50,54,51,52/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)(40,41)(42,43)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s14;s14;;;s15;s16;s17;s18;;s23;s7s17s18;s8s23;s19s20;s21s22;s5;s27;s28;;s32;s32;s33;s9s30;s10s34;s11s29;d12s31;d13s35;s9s24s26;s10;s12;s12;s13;s13;s7s36;s8s38;s11s37;d7;d8;d9;d10;d11;s6;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;s55;/rC:-2.3757,-2.3704,0;-2.3846,-4.1054,0;-3.3809,-2.3653,0;-3.3898,-4.1003,0;-1.8827,-3.2404,0;-3.893,-3.2302,0;.2433,3.8965,0;.991,-1.7551,0;1.7157,1.6983,0;.6041,-5.8512,0;1.1173,-3.2557,0;-3.495,9.6807,0;5.4207,-8.5098,0;5.28,5.0069,0;4.2843,5.1001,0;5.7024,4.1005,0;-.1049,6.5846,0;-1.1086,5.1694,0;3.7052,4.2785,0;5.1233,3.2789,0;-.9248,7.1661,0;-1.9285,5.7509,0;;.0051,.9999,0;-.201,5.5892,0;.9999,-.0051,0;4.1217,3.3637,0;-1.8408,6.7522,0;-.8827,-3.2455,0;2.429,2.9194,0;-2.2801,8.4462,0;2.8354,-5.9966,0;3.6989,-6.501,0;1.9719,-5.4922,0;4.5623,-7.0054,0;1.4618,2.6655,0;1.1085,-4.9878,0;.1173,-3.2506,0;-2.5312,9.4142,0;5.4258,-7.5098,0;1.005,.9948,0;-.3959,-5.8461,0;-4.2077,8.9793,0;-3.746,10.6487,0;6.2841,-9.0142,0;4.5521,-9.0054,0;1.2079,3.6328,0;.1224,-2.2507,0;1.6129,-4.1243,0;-.4674,3.193,0;1.8544,-2.2595,0;2.6803,1.4345,0;1.0996,-6.7198,0;1.6217,-2.3923,0;-4.893,-3.2251,0;-2.1229,-1.939,0;-2.1362,-4.5393,0;-3.6274,-1.9303,0;-3.6407,-4.5327,0;5.7632,5.1353,0;5.2384,5.5052,0;4.4162,5.5824,0;3.832,5.3133,0;6.0552,3.7462,0;6.1123,4.3868,0;.377,6.4513,0;.1096,7.0362,0;-1.464,4.8177,0;-.8236,4.7586,0;3.3534,4.6338,0;3.2936,3.9946,0;4.9942,2.7958,0;5.5762,3.067,0;-.5684,7.5168,0;-1.2075,7.5785,0;-2.4112,5.8814,0;-2.1417,5.2987,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.2974,5.6292,0;1.4999,-.0077,0;4.1647,2.8656,0;-2.339,6.7107,0;-.8852,-3.7455,0;-.8801,-2.7455,0;2.3021,3.403,0;2.556,2.4358,0;-1.7961,8.5717,0;-2.7641,8.3207,0;2.5832,-6.4283,0;3.0876,-5.5649,0;3.9511,-6.0693,0;3.4466,-6.9327,0;1.7197,-5.9239,0;2.2241,-5.0604,0;4.8145,-6.5737,0;4.3101,-7.4371,0;.9782,2.5386,0;.6767,-4.7356,0;.1148,-3.7506,0;-.6437,-5.4119,0;-.6481,-6.2779,0;-4.0822,8.4954,0;-4.6896,9.1126,0;-4.2279,10.782,0;-3.3896,10.9994,0;6.2816,-9.5142,0;6.7184,-8.7664,0;4.5496,-9.5054,0;4.1204,-8.7532,0;1.5633,3.9845,0;-.3093,-1.9984,0;2.1129,-4.1269,0;-5.1408,-2.7908,0;

Duplicates DB04697_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04697_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04697_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04697_p0.sdf

Formula	C₃₈H₆₁N₁₁O₆
MW	767.97
InChIKey	PCCHJIAHIWBHDQ-OPNJKOTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	119
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	17
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.16
logP	4.5813
PSA	299.73
MR	213.229
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.5994
PM7_Total_Energy_ev	-9312.95184
PM7_Electronic_Energy_ev	-123947.85301
PM7_Dipole_Debye	5.89453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.241
PM7_LUMO_Energy_ev	0.266
PM7_COSMO_Area_square_ang	677.47
PM7_COSMO_Volue_cubic_ang	975.74
PM7_Electron_Affinity_ev	-0.266
PM7_Ionization_Energy_ev	8.241
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-3.9875
PM7_Electronigativity_ev	3.9875
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	1.8690673856823792
OPENEYE_Name	(2~{S})-~{N}-[(1~{R})-2-[[(1~{S})-1-carbamoyl-5-guanidino-pentyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-1-[(2~{R})-3-cyclohexyl-2-[[4-(guanidinomethyl)cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)N)CCCCN=C(N)N)NC(=O)C2CCN2C(=O)C(CC3CCCCC3)NC(=O)C4CCC(CC4)CN=C(N)N)O
Canonical_SMILES	NC(=NCCCC[C@@H](C(=O)N)NC(=O)[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@H](NC(=O)[C@@H]1CC[C@@H](CC1)CN=C(N)N)CC1CCCCC1)Cc1ccc(cc1)O)N
InChI	1/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/f/h46-48H,39-43H2
InChI_3D	1S/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/t25-,26+,28-,29+,30+,31-/m0/s1
AuxInfo	1/1/N:14,15,16,32,33,19,20,34,21,22,1,2,17,18,3,4,23,35,24,29,30,31,27,5,28,25,6,37,38,36,26,10,7,11,8,9,13,12,42,45,46,43,44,40,39,49,48,47,41,55,53,50,54,51,52/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)(40,41)(42,43)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s14;s14;;;s15;s16;s17;s18;;s23;s7s17s18;s8s23;s19s20;s21s22;s5;s27;s28;;s32;s32;s33;s9s30;s10s34;s11s29;d12s31;d13s35;s9s24s26;s10;s12;s12;s13;s13;s7s36;s8s38;s11s37;d7;d8;d9;d10;d11;s6;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;s55;/rC:-2.3757,-2.3704,0;-2.3846,-4.1054,0;-3.3809,-2.3653,0;-3.3898,-4.1003,0;-1.8827,-3.2404,0;-3.893,-3.2302,0;.2433,3.8965,0;.991,-1.7551,0;1.7157,1.6983,0;.6041,-5.8512,0;1.1173,-3.2557,0;-3.495,9.6807,0;5.4207,-8.5098,0;5.28,5.0069,0;4.2843,5.1001,0;5.7024,4.1005,0;-.1049,6.5846,0;-1.1086,5.1694,0;3.7052,4.2785,0;5.1233,3.2789,0;-.9248,7.1661,0;-1.9285,5.7509,0;;.0051,.9999,0;-.201,5.5892,0;.9999,-.0051,0;4.1217,3.3637,0;-1.8408,6.7522,0;-.8827,-3.2455,0;2.429,2.9194,0;-2.2801,8.4462,0;2.8354,-5.9966,0;3.6989,-6.501,0;1.9719,-5.4922,0;4.5623,-7.0054,0;1.4618,2.6655,0;1.1085,-4.9878,0;.1173,-3.2506,0;-2.5312,9.4142,0;5.4258,-7.5098,0;1.005,.9948,0;-.3959,-5.8461,0;-4.2077,8.9793,0;-3.746,10.6487,0;6.2841,-9.0142,0;4.5521,-9.0054,0;1.2079,3.6328,0;.1224,-2.2507,0;1.6129,-4.1243,0;-.4674,3.193,0;1.8544,-2.2595,0;2.6803,1.4345,0;1.0996,-6.7198,0;1.6217,-2.3923,0;-4.893,-3.2251,0;-2.1229,-1.939,0;-2.1362,-4.5393,0;-3.6274,-1.9303,0;-3.6407,-4.5327,0;5.7632,5.1353,0;5.2384,5.5052,0;4.4162,5.5824,0;3.832,5.3133,0;6.0552,3.7462,0;6.1123,4.3868,0;.377,6.4513,0;.1096,7.0362,0;-1.464,4.8177,0;-.8236,4.7586,0;3.3534,4.6338,0;3.2936,3.9946,0;4.9942,2.7958,0;5.5762,3.067,0;-.5684,7.5168,0;-1.2075,7.5785,0;-2.4112,5.8814,0;-2.1417,5.2987,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.2974,5.6292,0;1.4999,-.0077,0;4.1647,2.8656,0;-2.339,6.7107,0;-.8852,-3.7455,0;-.8801,-2.7455,0;2.3021,3.403,0;2.556,2.4358,0;-1.7961,8.5717,0;-2.7641,8.3207,0;2.5832,-6.4283,0;3.0876,-5.5649,0;3.9511,-6.0693,0;3.4466,-6.9327,0;1.7197,-5.9239,0;2.2241,-5.0604,0;4.8145,-6.5737,0;4.3101,-7.4371,0;.9782,2.5386,0;.6767,-4.7356,0;.1148,-3.7506,0;-.6437,-5.4119,0;-.6481,-6.2779,0;-4.0822,8.4954,0;-4.6896,9.1126,0;-4.2279,10.782,0;-3.3896,10.9994,0;6.2816,-9.5142,0;6.7184,-8.7664,0;4.5496,-9.5054,0;4.1204,-8.7532,0;1.5633,3.9845,0;-.3093,-1.9984,0;2.1129,-4.1269,0;-5.1408,-2.7908,0;
Duplicates	DB04697_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04697_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04697_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04697_p0.sdf