CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107095_s0_p7 (7539)

Formula C₃₀H₃₃N₄O₃

MW 497.62

InChIKey YNPBWLSOCRZJEA-MMOIJFTRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.6937

PSA 95.12

MR 152.751

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.28181

PM7_Total_Energy_ev -5755.51928

PM7_Electronic_Energy_ev -57005.72526

PM7_Dipole_Debye 14.23338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.184

PM7_LUMO_Energy_ev -3.284

PM7_COSMO_Area_square_ang 495.64

PM7_COSMO_Volue_cubic_ang 607.09

PM7_Electron_Affinity_ev 3.284

PM7_Ionization_Energy_ev 11.184

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -7.234

PM7_Electronigativity_ev 7.234

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 6.624146329113924

OPENEYE_Name ~{N}-[(3~{S})-2-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-ylamino)ethyl]azepan-3-yl]-4-phenyl-benzamide

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4ccc5c(c4)C[NH2+]CC5

Canonical_SMILES O=C(CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1)Nc1ccc2c(c1)C[NH2+]CC2

InChI 1/C30H32N4O3/c35-28(32-26-14-13-23-15-16-31-19-25(23)18-26)20-34-17-5-4-8-27(30(34)37)33-29(36)24-11-9-22(10-12-24)21-6-2-1-3-7-21/h1-3,6-7,9-14,18,27,31H,4-5,8,15-17,19-20H2,(H,32,35)(H,33,36)/p+1/fC30H33N4O3/h31-33H/q+1

InChI_3D 1S/C30H32N4O3/c35-28(32-26-14-13-23-15-16-31-19-25(23)18-26)20-34-17-5-4-8-27(30(34)37)33-29(36)24-11-9-22(10-12-24)21-6-2-1-3-7-21/h1-3,6-7,9-14,18,27,31H,4-5,8,15-17,19-20H2,(H,32,35)(H,33,36)/p+1/t27-/m0/s1

AuxInfo 1/1/N:1,2,3,24,25,4,5,26,6,7,8,9,10,11,22,27,28,12,23,30,13,14,16,15,17,18,29,21,20,19,31,33,34,32,37,36,35/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10;s12d16;s11d12;;s15;;s16;s17;;s24;s24;s22;s25;s19s26;s21;s23s27;s19s28s30;s18s21;s20s29;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s31;s33;s34;s31;/rC:-6.3859,11.6836,0;-7.0082,10.9007,0;-5.396,11.5418,0;-6.6368,9.9667,0;-5.0246,10.6078,0;-5.8958,8.1034,0;-4.2836,8.7445,0;-5.5243,7.1693,0;-3.9121,7.8105,0;.8707,-.4993,0;;.8707,1.5185,0;-5.6431,9.8155,0;-5.2735,8.8862,0;-4.5306,7.0181,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-3.3936,2.9959,0;-4.1611,6.0889,0;-1.732,1.0038,0;2.6039,-.5053,0;2.6125,1.5125,0;-5.6251,2.6485,0;-5.2574,1.7149,0;-5.1288,3.5233,0;3.4805,-.0073,0;-4.2964,1.4276,0;-4.1344,3.6781,0;-2.5995,1.5012,0;3.4848,1.0014,0;-3.467,1.9986,0;-.8675,1.5063,0;-4.7811,5.3043,0;-2.4637,3.3636,0;-3.1716,5.9443,0;-1.7291,.0038,0;-6.5707,12.1482,0;-7.5028,10.9737,0;-5.0866,11.9346,0;-6.9479,9.5753,0;-4.5296,10.5369,0;-6.3904,8.1764,0;-3.9742,9.1373,0;-5.8355,6.7779,0;-3.4172,7.7396,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;-6.0373,2.3655,0;-5.9935,2.9866,0;-5.2917,1.2161,0;-5.7515,1.6385,0;-5.6075,3.6675,0;-5.0943,4.0221,0;3.9733,.077,0;3.6487,-.4782,0;-3.9279,1.0897,0;-4.5432,.9927,0;-3.7225,3.9615,0;-2.8483,1.0675,0;-2.3508,1.935,0;3.6585,1.4703,0;-.869,2.0063,0;-5.2758,5.3766,0;3.9768,.9121,0;

Duplicates CHEMBL107095_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107095_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107095_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107095_s0_p7.sdf

Formula	C₃₀H₃₃N₄O₃
MW	497.62
InChIKey	YNPBWLSOCRZJEA-MMOIJFTRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.6937
PSA	95.12
MR	152.751
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.28181
PM7_Total_Energy_ev	-5755.51928
PM7_Electronic_Energy_ev	-57005.72526
PM7_Dipole_Debye	14.23338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.184
PM7_LUMO_Energy_ev	-3.284
PM7_COSMO_Area_square_ang	495.64
PM7_COSMO_Volue_cubic_ang	607.09
PM7_Electron_Affinity_ev	3.284
PM7_Ionization_Energy_ev	11.184
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-7.234
PM7_Electronigativity_ev	7.234
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	6.624146329113924
OPENEYE_Name	~{N}-[(3~{S})-2-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-ylamino)ethyl]azepan-3-yl]-4-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4ccc5c(c4)C[NH2+]CC5
Canonical_SMILES	O=C(CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1)Nc1ccc2c(c1)C[NH2+]CC2
InChI	1/C30H32N4O3/c35-28(32-26-14-13-23-15-16-31-19-25(23)18-26)20-34-17-5-4-8-27(30(34)37)33-29(36)24-11-9-22(10-12-24)21-6-2-1-3-7-21/h1-3,6-7,9-14,18,27,31H,4-5,8,15-17,19-20H2,(H,32,35)(H,33,36)/p+1/fC30H33N4O3/h31-33H/q+1
InChI_3D	1S/C30H32N4O3/c35-28(32-26-14-13-23-15-16-31-19-25(23)18-26)20-34-17-5-4-8-27(30(34)37)33-29(36)24-11-9-22(10-12-24)21-6-2-1-3-7-21/h1-3,6-7,9-14,18,27,31H,4-5,8,15-17,19-20H2,(H,32,35)(H,33,36)/p+1/t27-/m0/s1
AuxInfo	1/1/N:1,2,3,24,25,4,5,26,6,7,8,9,10,11,22,27,28,12,23,30,13,14,16,15,17,18,29,21,20,19,31,33,34,32,37,36,35/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10;s12d16;s11d12;;s15;;s16;s17;;s24;s24;s22;s25;s19s26;s21;s23s27;s19s28s30;s18s21;s20s29;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s31;s33;s34;s31;/rC:-6.3859,11.6836,0;-7.0082,10.9007,0;-5.396,11.5418,0;-6.6368,9.9667,0;-5.0246,10.6078,0;-5.8958,8.1034,0;-4.2836,8.7445,0;-5.5243,7.1693,0;-3.9121,7.8105,0;.8707,-.4993,0;;.8707,1.5185,0;-5.6431,9.8155,0;-5.2735,8.8862,0;-4.5306,7.0181,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-3.3936,2.9959,0;-4.1611,6.0889,0;-1.732,1.0038,0;2.6039,-.5053,0;2.6125,1.5125,0;-5.6251,2.6485,0;-5.2574,1.7149,0;-5.1288,3.5233,0;3.4805,-.0073,0;-4.2964,1.4276,0;-4.1344,3.6781,0;-2.5995,1.5012,0;3.4848,1.0014,0;-3.467,1.9986,0;-.8675,1.5063,0;-4.7811,5.3043,0;-2.4637,3.3636,0;-3.1716,5.9443,0;-1.7291,.0038,0;-6.5707,12.1482,0;-7.5028,10.9737,0;-5.0866,11.9346,0;-6.9479,9.5753,0;-4.5296,10.5369,0;-6.3904,8.1764,0;-3.9742,9.1373,0;-5.8355,6.7779,0;-3.4172,7.7396,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;-6.0373,2.3655,0;-5.9935,2.9866,0;-5.2917,1.2161,0;-5.7515,1.6385,0;-5.6075,3.6675,0;-5.0943,4.0221,0;3.9733,.077,0;3.6487,-.4782,0;-3.9279,1.0897,0;-4.5432,.9927,0;-3.7225,3.9615,0;-2.8483,1.0675,0;-2.3508,1.935,0;3.6585,1.4703,0;-.869,2.0063,0;-5.2758,5.3766,0;3.9768,.9121,0;
Duplicates	CHEMBL107095_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107095_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107095_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107095_s0_p7.sdf