CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189861_s0_p0 (2532001)

Formula C₂₈H₄₇N₉O₄

MW 573.74

InChIKey ITELMZXSCHNDOL-YHWOTADTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 89

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.7

logP 3.6437

PSA 244.33

MR 156.551

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.57353

PM7_Total_Energy_ev -6931.39301

PM7_Electronic_Energy_ev -74242.48751

PM7_Dipole_Debye 6.40424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev 0.053

PM7_COSMO_Area_square_ang 595.85

PM7_COSMO_Volue_cubic_ang 756.93

PM7_Electron_Affinity_ev -0.053

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -4.3265

PM7_Electronigativity_ev 4.3265

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 2.1370706987098984

OPENEYE_Name ~{N}-[(1~{S})-5-amino-1-[[(1~{S})-5-amino-1-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]carbamoyl]pentyl]carbamoyl]pentyl]-1-phenyl-cyclopropanecarboxamide

SMILES c1ccc(cc1)C2(CC2)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCCN)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)C1(CC1)c1ccccc1)CCCCN

InChI 1/C28H47N9O4/c29-16-6-4-11-21(24(39)35-20(23(31)38)13-8-18-34-27(32)33)36-25(40)22(12-5-7-17-30)37-26(41)28(14-15-28)19-9-2-1-3-10-19/h1-3,9-10,20-22H,4-8,11-18,29-30H2,(H2,31,38)(H,35,39)(H,36,40)(H,37,41)(H4,32,33,34)/f/h32,34-37H,31,33H2

InChI_3D 1S/C28H47N9O4/c29-16-6-4-11-21(24(39)35-20(23(31)38)13-8-18-34-27(32)33)36-25(40)22(12-5-7-17-30)37-26(41)28(14-15-28)19-9-2-1-3-10-19/h1-3,9-10,20-22H,4-8,11-18,29-30H2,(H2,31,38)(H,35,39)(H,36,40)(H,37,41)(H4,32,33,34)/t20-,21-,22-/m0/s1

AuxInfo 1/1/N:1,2,3,16,15,18,17,19,4,5,21,20,22,12,13,24,23,25,6,26,28,27,8,10,9,7,11,14,33,32,30,29,31,37,35,36,34,39,41,40,38/E:(2,3)(9,10)(14,15)(32,33)/F:m/E:(2,3)(9,10)(14,15)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s6s7s12s13;;;s15;s16;;s15;s16;s19;s17;s18;s19;s8s22;s9s20;s10s21;w11;s8;s11;s23;s24;s7s27;s10s26;s9s28;s11s25;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9847,3.9348,0;-8.2188,6.0952,0;-3.2954,5.2234,0;-5.9081,4.8066,0;-5.5967,10.2009,0;.9865,3.9351,0;.344,4.7014,0;0,3.7604,0;-1.962,7.0184,0;-5.2721,2.6628,0;-1.7876,8.0031,0;-5.4465,1.6782,0;-6.8854,7.8902,0;-2.1363,6.0337,0;-5.0978,3.6475,0;-7.0598,6.9055,0;-1.6133,8.9878,0;-5.6209,.6935,0;-6.711,8.8749,0;-7.2341,5.9209,0;-2.3107,5.0491,0;-4.9234,4.6322,0;-5.4224,11.1856,0;-8.8621,5.3296,0;-4.8312,9.5576,0;-1.4389,9.9725,0;-5.7952,-.2912,0;-1.326,4.8747,0;-6.2494,5.7465,0;-3.9387,4.4578,0;-6.5367,9.8596,0;-1.628,3.1692,0;-8.5601,7.0352,0;-3.6367,6.1634,0;-6.5514,4.041,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4195,4.1851,0;1.1577,3.4653,0;-.0887,4.9518,0;.6657,5.0842,0;-2.4543,7.1056,0;-1.4696,6.9312,0;-4.7798,2.5757,0;-5.7645,2.75,0;-1.2953,7.9159,0;-2.28,8.0903,0;-4.9542,1.591,0;-5.9388,1.7653,0;-7.3777,7.9774,0;-6.3931,7.803,0;-1.644,5.9466,0;-2.6287,6.1209,0;-4.6054,3.5603,0;-5.5901,3.7347,0;-6.5674,6.8184,0;-7.5521,6.9927,0;-1.1209,8.9006,0;-2.1056,9.075,0;-5.1285,.6063,0;-6.1132,.7807,0;-6.2187,8.7877,0;-7.2034,8.9621,0;-7.3213,5.4285,0;-2.3979,4.5567,0;-4.8362,5.1245,0;-5.8052,11.5073,0;-9.3545,5.4168,0;-8.6915,4.8597,0;-4.3612,9.7283,0;-4.9183,9.0652,0;-.9689,10.1431,0;-1.8217,10.2941,0;-5.4124,-.6129,0;-6.2652,-.4619,0;-1.0044,5.2575,0;-5.9278,6.1293,0;-3.7681,3.9879,0;-6.9195,10.1813,0;

Duplicates CHEMBL5189861_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189861_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189861_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189861_s0_p0.sdf

Formula	C₂₈H₄₇N₉O₄
MW	573.74
InChIKey	ITELMZXSCHNDOL-YHWOTADTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	89
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.7
logP	3.6437
PSA	244.33
MR	156.551
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.57353
PM7_Total_Energy_ev	-6931.39301
PM7_Electronic_Energy_ev	-74242.48751
PM7_Dipole_Debye	6.40424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	0.053
PM7_COSMO_Area_square_ang	595.85
PM7_COSMO_Volue_cubic_ang	756.93
PM7_Electron_Affinity_ev	-0.053
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-4.3265
PM7_Electronigativity_ev	4.3265
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	2.1370706987098984
OPENEYE_Name	~{N}-[(1~{S})-5-amino-1-[[(1~{S})-5-amino-1-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]carbamoyl]pentyl]carbamoyl]pentyl]-1-phenyl-cyclopropanecarboxamide
SMILES	c1ccc(cc1)C2(CC2)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCCN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)C1(CC1)c1ccccc1)CCCCN
InChI	1/C28H47N9O4/c29-16-6-4-11-21(24(39)35-20(23(31)38)13-8-18-34-27(32)33)36-25(40)22(12-5-7-17-30)37-26(41)28(14-15-28)19-9-2-1-3-10-19/h1-3,9-10,20-22H,4-8,11-18,29-30H2,(H2,31,38)(H,35,39)(H,36,40)(H,37,41)(H4,32,33,34)/f/h32,34-37H,31,33H2
InChI_3D	1S/C28H47N9O4/c29-16-6-4-11-21(24(39)35-20(23(31)38)13-8-18-34-27(32)33)36-25(40)22(12-5-7-17-30)37-26(41)28(14-15-28)19-9-2-1-3-10-19/h1-3,9-10,20-22H,4-8,11-18,29-30H2,(H2,31,38)(H,35,39)(H,36,40)(H,37,41)(H4,32,33,34)/t20-,21-,22-/m0/s1
AuxInfo	1/1/N:1,2,3,16,15,18,17,19,4,5,21,20,22,12,13,24,23,25,6,26,28,27,8,10,9,7,11,14,33,32,30,29,31,37,35,36,34,39,41,40,38/E:(2,3)(9,10)(14,15)(32,33)/F:m/E:(2,3)(9,10)(14,15)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s6s7s12s13;;;s15;s16;;s15;s16;s19;s17;s18;s19;s8s22;s9s20;s10s21;w11;s8;s11;s23;s24;s7s27;s10s26;s9s28;s11s25;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9847,3.9348,0;-8.2188,6.0952,0;-3.2954,5.2234,0;-5.9081,4.8066,0;-5.5967,10.2009,0;.9865,3.9351,0;.344,4.7014,0;0,3.7604,0;-1.962,7.0184,0;-5.2721,2.6628,0;-1.7876,8.0031,0;-5.4465,1.6782,0;-6.8854,7.8902,0;-2.1363,6.0337,0;-5.0978,3.6475,0;-7.0598,6.9055,0;-1.6133,8.9878,0;-5.6209,.6935,0;-6.711,8.8749,0;-7.2341,5.9209,0;-2.3107,5.0491,0;-4.9234,4.6322,0;-5.4224,11.1856,0;-8.8621,5.3296,0;-4.8312,9.5576,0;-1.4389,9.9725,0;-5.7952,-.2912,0;-1.326,4.8747,0;-6.2494,5.7465,0;-3.9387,4.4578,0;-6.5367,9.8596,0;-1.628,3.1692,0;-8.5601,7.0352,0;-3.6367,6.1634,0;-6.5514,4.041,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4195,4.1851,0;1.1577,3.4653,0;-.0887,4.9518,0;.6657,5.0842,0;-2.4543,7.1056,0;-1.4696,6.9312,0;-4.7798,2.5757,0;-5.7645,2.75,0;-1.2953,7.9159,0;-2.28,8.0903,0;-4.9542,1.591,0;-5.9388,1.7653,0;-7.3777,7.9774,0;-6.3931,7.803,0;-1.644,5.9466,0;-2.6287,6.1209,0;-4.6054,3.5603,0;-5.5901,3.7347,0;-6.5674,6.8184,0;-7.5521,6.9927,0;-1.1209,8.9006,0;-2.1056,9.075,0;-5.1285,.6063,0;-6.1132,.7807,0;-6.2187,8.7877,0;-7.2034,8.9621,0;-7.3213,5.4285,0;-2.3979,4.5567,0;-4.8362,5.1245,0;-5.8052,11.5073,0;-9.3545,5.4168,0;-8.6915,4.8597,0;-4.3612,9.7283,0;-4.9183,9.0652,0;-.9689,10.1431,0;-1.8217,10.2941,0;-5.4124,-.6129,0;-6.2652,-.4619,0;-1.0044,5.2575,0;-5.9278,6.1293,0;-3.7681,3.9879,0;-6.9195,10.1813,0;
Duplicates	CHEMBL5189861_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189861_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189861_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189861_s0_p0.sdf