CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186730_s0_p7 (2528603)

Formula C₂₈H₃₃N₂O₃

MW 445.58

InChIKey XRFAVQCUBSYAIS-LEJOWSDANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 7

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 4.3335

PSA 63

MR 131.615

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.29137

PM7_Total_Energy_ev -5135.92776

PM7_Electronic_Energy_ev -51254.56414

PM7_Dipole_Debye 16.57892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.701

PM7_LUMO_Energy_ev -3.543

PM7_COSMO_Area_square_ang 438.43

PM7_COSMO_Volue_cubic_ang 542.39

PM7_Electron_Affinity_ev 3.543

PM7_Ionization_Energy_ev 11.701

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -7.622

PM7_Electronigativity_ev 7.622

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 7.1212164746261335

OPENEYE_Name ~{N}-[(1~{S},9~{S},10~{S},13~{R},14~{R},18~{R})-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azoniapentacyclo[7.6.3.1^{10,13}.0^{1,10}.0^{2,7}]nonadeca-2(7),3,5-trien-14-yl]benzamide

SMILES c1ccc(cc1)C(=O)NC2CC34c5cc(ccc5CC(C36CCC2O6)[NH+](CC4)CC7CC7)O

Canonical_SMILES Oc1ccc2c(c1)[C@]13CC[N@@H+]([C@@H](C2)[C@@]23CC[C@H]([C@@H](C1)NC(=O)c1ccccc1)O2)CC1CC1

InChI 1/C28H32N2O3/c31-21-9-8-20-14-25-28-11-10-24(33-28)23(29-26(32)19-4-2-1-3-5-19)16-27(28,22(20)15-21)12-13-30(25)17-18-6-7-18/h1-5,8-9,15,18,23-25,31H,6-7,10-14,16-17H2,(H,29,32)/p+1/fC28H33N2O3/h29-30H/q+1

InChI_3D 1S/C28H32N2O3/c31-21-9-8-20-14-25-28-11-10-24(33-28)23(29-26(32)19-4-2-1-3-5-19)16-27(28,22(20)15-21)12-13-30(25)17-18-6-7-18/h1-5,8-9,15,18,23-25,31H,6-7,10-14,16-17H2,(H,29,32)/p+1/t23-,24-,25+,27+,28-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,15,16,6,7,17,18,19,21,14,8,20,28,22,9,10,12,11,24,25,23,13,26,27,30,29,33,31,32/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;s10;;s15;;s17;;;s19;s15s16;s14;s20;s17s24;s11s19s20;s18s23s26;s22;s21s23s28;s13s24;d13;s25s27;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s28;s30;s33;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1255,8.8616,0;-.1407,9.0352,0;.16,7.3295,0;0,2.0104,0;-1.4676,7.9219,0;-.8248,7.1558,0;.5021,8.2692,0;0,3.0104,0;-2.4524,7.7482,0;-6.1619,6.2357,0;-6.805,5.4699,0;-3.1478,4.7675,0;-3.1129,5.7669,0;-.5258,5.9828,0;-.524,5.4501,0;-1.4321,5.5602,0;-5.8186,5.2945,0;-2.7944,6.8085,0;-.866,4.5104,0;-2.2081,4.4254,0;-1.1668,6.2161,0;-2.1516,6.0425,0;-4.0952,5.5983,0;-2.3718,5.9022,0;-.866,3.5104,0;.866,3.5104,0;-1.5924,5.2135,0;1.4869,8.4428,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4469,9.2446,0;.0303,9.5051,0;.4814,6.9465,0;-2.4524,8.2482,0;-2.9448,7.8351,0;-6.4833,6.6187,0;-5.729,6.4858,0;-6.9765,5.0002,0;-7.2378,5.7202,0;-3.6429,4.837,0;-3.2687,4.2823,0;-3.1997,6.2593,0;-3.6116,5.732,0;-.4389,5.4904,0;-.0277,5.9392,0;-.091,5.2001,0;-.2026,5.8331,0;-1.7189,5.1506,0;-1.1107,5.1772,0;-5.819,4.7945,0;-3.2939,6.7867,0;-.3736,4.4236,0;-2.5554,4.0658,0;-4.0084,5.1059,0;-4.182,6.0907,0;-1.299,3.2604,0;1.8083,8.0598,0;-2.4153,5.4041,0;

Duplicates CHEMBL5186730_s0_p7;CHEMBL5208385_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186730_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186730_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186730_s0_p7.sdf

Formula	C₂₈H₃₃N₂O₃
MW	445.58
InChIKey	XRFAVQCUBSYAIS-LEJOWSDANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	7
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	4.3335
PSA	63
MR	131.615
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.29137
PM7_Total_Energy_ev	-5135.92776
PM7_Electronic_Energy_ev	-51254.56414
PM7_Dipole_Debye	16.57892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.701
PM7_LUMO_Energy_ev	-3.543
PM7_COSMO_Area_square_ang	438.43
PM7_COSMO_Volue_cubic_ang	542.39
PM7_Electron_Affinity_ev	3.543
PM7_Ionization_Energy_ev	11.701
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-7.622
PM7_Electronigativity_ev	7.622
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	7.1212164746261335
OPENEYE_Name	~{N}-[(1~{S},9~{S},10~{S},13~{R},14~{R},18~{R})-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azoniapentacyclo[7.6.3.1^{10,13}.0^{1,10}.0^{2,7}]nonadeca-2(7),3,5-trien-14-yl]benzamide
SMILES	c1ccc(cc1)C(=O)NC2CC34c5cc(ccc5CC(C36CCC2O6)[NH+](CC4)CC7CC7)O
Canonical_SMILES	Oc1ccc2c(c1)[C@]13CC[N@@H+]([C@@H](C2)[C@@]23CC[C@H]([C@@H](C1)NC(=O)c1ccccc1)O2)CC1CC1
InChI	1/C28H32N2O3/c31-21-9-8-20-14-25-28-11-10-24(33-28)23(29-26(32)19-4-2-1-3-5-19)16-27(28,22(20)15-21)12-13-30(25)17-18-6-7-18/h1-5,8-9,15,18,23-25,31H,6-7,10-14,16-17H2,(H,29,32)/p+1/fC28H33N2O3/h29-30H/q+1
InChI_3D	1S/C28H32N2O3/c31-21-9-8-20-14-25-28-11-10-24(33-28)23(29-26(32)19-4-2-1-3-5-19)16-27(28,22(20)15-21)12-13-30(25)17-18-6-7-18/h1-5,8-9,15,18,23-25,31H,6-7,10-14,16-17H2,(H,29,32)/p+1/t23-,24-,25+,27+,28-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,15,16,6,7,17,18,19,21,14,8,20,28,22,9,10,12,11,24,25,23,13,26,27,30,29,33,31,32/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;s10;;s15;;s17;;;s19;s15s16;s14;s20;s17s24;s11s19s20;s18s23s26;s22;s21s23s28;s13s24;d13;s25s27;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s28;s30;s33;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1255,8.8616,0;-.1407,9.0352,0;.16,7.3295,0;0,2.0104,0;-1.4676,7.9219,0;-.8248,7.1558,0;.5021,8.2692,0;0,3.0104,0;-2.4524,7.7482,0;-6.1619,6.2357,0;-6.805,5.4699,0;-3.1478,4.7675,0;-3.1129,5.7669,0;-.5258,5.9828,0;-.524,5.4501,0;-1.4321,5.5602,0;-5.8186,5.2945,0;-2.7944,6.8085,0;-.866,4.5104,0;-2.2081,4.4254,0;-1.1668,6.2161,0;-2.1516,6.0425,0;-4.0952,5.5983,0;-2.3718,5.9022,0;-.866,3.5104,0;.866,3.5104,0;-1.5924,5.2135,0;1.4869,8.4428,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4469,9.2446,0;.0303,9.5051,0;.4814,6.9465,0;-2.4524,8.2482,0;-2.9448,7.8351,0;-6.4833,6.6187,0;-5.729,6.4858,0;-6.9765,5.0002,0;-7.2378,5.7202,0;-3.6429,4.837,0;-3.2687,4.2823,0;-3.1997,6.2593,0;-3.6116,5.732,0;-.4389,5.4904,0;-.0277,5.9392,0;-.091,5.2001,0;-.2026,5.8331,0;-1.7189,5.1506,0;-1.1107,5.1772,0;-5.819,4.7945,0;-3.2939,6.7867,0;-.3736,4.4236,0;-2.5554,4.0658,0;-4.0084,5.1059,0;-4.182,6.0907,0;-1.299,3.2604,0;1.8083,8.0598,0;-2.4153,5.4041,0;
Duplicates	CHEMBL5186730_s0_p7;CHEMBL5208385_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186730_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186730_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186730_s0_p7.sdf