CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106183_s0_p7 (6491)

Formula C₃₂H₃₉N₄O₃

MW 527.69

InChIKey VKRLWYNKNPYLMT-BYNRDUDLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.21

logP 3.9297

PSA 82.95

MR 160.795

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.40843

PM7_Total_Energy_ev -6082.59713

PM7_Electronic_Energy_ev -60076.74593

PM7_Dipole_Debye 29.6232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.614

PM7_LUMO_Energy_ev -3.63

PM7_COSMO_Area_square_ang 561.97

PM7_COSMO_Volue_cubic_ang 673.64

PM7_Electron_Affinity_ev 3.63

PM7_Ionization_Energy_ev 10.614

PM7_Energy_Gap_ev 6.984

PM7_Global_Hardness_ev 3.492

PM7_Global_Softness_ev 0.286368843069874

PM7_Chemical_Potential_ev -7.122

PM7_Electronigativity_ev 7.122

PM7_Back_Donation_Energy_ev -0.873

PM7_Electrophilicity_ev 7.262726804123711

OPENEYE_Name diethyl-[[3-[[2-[(3~{S})-2-oxo-3-[(4-phenylbenzoyl)amino]azepan-1-yl]acetyl]amino]phenyl]methyl]ammonium

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cccc(c4)C[NH+](CC)CC

Canonical_SMILES CC[NH+](Cc1cccc(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1)CC

InChI 1/C32H38N4O3/c1-3-35(4-2)22-24-11-10-14-28(21-24)33-30(37)23-36-20-9-8-15-29(32(36)39)34-31(38)27-18-16-26(17-19-27)25-12-6-5-7-13-25/h5-7,10-14,16-19,21,29H,3-4,8-9,15,20,22-23H2,1-2H3,(H,33,37)(H,34,38)/p+1/fC32H39N4O3/h33-35H/q+1

InChI_3D 1S/C32H38N4O3/c1-3-35(4-2)22-24-11-10-14-28(21-24)33-30(37)23-36-20-9-8-15-29(32(36)39)34-31(38)27-18-16-26(17-19-27)25-12-6-5-7-13-25/h5-7,10-14,16-19,21,29H,3-4,8-9,15,20,22-23H2,1-2H3,(H,33,37)(H,34,38)/p+1/t29-/m0/s1

AuxInfo 1/1/N:27,28,31,32,1,2,3,22,23,4,11,5,6,12,24,7,8,9,10,25,13,29,30,17,14,15,16,18,26,21,20,19,34,35,36,33,39,38,37/E:(1,2)(3,4)(6,7)(12,13)(16,17)(18,19)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;d4;s4;;d5s6;s7d8s14;s9d10;s11d13;d12s13;;s16;;;s22;s22;s23;s19s24;;;s17;s21;s27;s28;s19s25s30;s18s21;s20s26;s29s31s32;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;s35;s36;/rC:-7.5193,-5.0666,0;-6.5325,-5.2286,0;-7.8779,-4.1331,0;-.4268,7.2138,0;-5.8978,-4.4491,0;-7.2432,-3.3536,0;-4.6317,-2.8942,0;-5.9771,-1.7987,0;-3.997,-2.1147,0;-5.3424,-1.0192,0;.4465,7.7011,0;-.4385,6.2086,0;1.2963,6.1883,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;1.3081,7.1935,0;.423,5.6908,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;4.0325,6.4334,0;2.0682,9.9178,0;2.1792,7.6845,0;-.4723,3.2011,0;3.5414,7.3045,0;2.5593,9.0467,0;-.484,2.2012,0;.4112,4.6909,0;-2.7305,-.5569,0;3.0503,8.1756,0;-2.1649,2.4123,0;-4.0736,.5367,0;-1.3207,4.7112,0;-7.8351,-5.4544,0;-6.3553,-5.6961,0;-8.3717,-4.0543,0;-.8564,7.4695,0;-5.4044,-4.5301,0;-7.4225,-2.8869,0;-4.4545,-3.3617,0;-6.4709,-1.7199,0;-3.5036,-2.1957,0;-5.5217,-.5525,0;.4524,8.201,0;-.8752,5.965,0;1.7272,5.9345,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;3.597,6.1879,0;4.4681,6.6789,0;4.2781,5.9978,0;2.5037,10.1634,0;1.6326,9.6723,0;1.8226,10.3534,0;2.4248,7.249,0;1.9337,8.1201,0;.0277,3.1953,0;-.9723,3.207,0;3.977,7.5501,0;3.1059,7.059,0;2.1237,8.8012,0;2.9948,9.2923,0;.8413,4.4358,0;-2.5525,-1.0242,0;3.4859,8.4212,0;

Duplicates CHEMBL106183_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106183_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106183_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106183_s0_p7.sdf

Formula	C₃₂H₃₉N₄O₃
MW	527.69
InChIKey	VKRLWYNKNPYLMT-BYNRDUDLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.21
logP	3.9297
PSA	82.95
MR	160.795
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.40843
PM7_Total_Energy_ev	-6082.59713
PM7_Electronic_Energy_ev	-60076.74593
PM7_Dipole_Debye	29.6232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.614
PM7_LUMO_Energy_ev	-3.63
PM7_COSMO_Area_square_ang	561.97
PM7_COSMO_Volue_cubic_ang	673.64
PM7_Electron_Affinity_ev	3.63
PM7_Ionization_Energy_ev	10.614
PM7_Energy_Gap_ev	6.984
PM7_Global_Hardness_ev	3.492
PM7_Global_Softness_ev	0.286368843069874
PM7_Chemical_Potential_ev	-7.122
PM7_Electronigativity_ev	7.122
PM7_Back_Donation_Energy_ev	-0.873
PM7_Electrophilicity_ev	7.262726804123711
OPENEYE_Name	diethyl-[[3-[[2-[(3~{S})-2-oxo-3-[(4-phenylbenzoyl)amino]azepan-1-yl]acetyl]amino]phenyl]methyl]ammonium
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(=O)N(CCCC3)CC(=O)Nc4cccc(c4)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](Cc1cccc(c1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)c1ccc(cc1)c1ccccc1)CC
InChI	1/C32H38N4O3/c1-3-35(4-2)22-24-11-10-14-28(21-24)33-30(37)23-36-20-9-8-15-29(32(36)39)34-31(38)27-18-16-26(17-19-27)25-12-6-5-7-13-25/h5-7,10-14,16-19,21,29H,3-4,8-9,15,20,22-23H2,1-2H3,(H,33,37)(H,34,38)/p+1/fC32H39N4O3/h33-35H/q+1
InChI_3D	1S/C32H38N4O3/c1-3-35(4-2)22-24-11-10-14-28(21-24)33-30(37)23-36-20-9-8-15-29(32(36)39)34-31(38)27-18-16-26(17-19-27)25-12-6-5-7-13-25/h5-7,10-14,16-19,21,29H,3-4,8-9,15,20,22-23H2,1-2H3,(H,33,37)(H,34,38)/p+1/t29-/m0/s1
AuxInfo	1/1/N:27,28,31,32,1,2,3,22,23,4,11,5,6,12,24,7,8,9,10,25,13,29,30,17,14,15,16,18,26,21,20,19,34,35,36,33,39,38,37/E:(1,2)(3,4)(6,7)(12,13)(16,17)(18,19)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;d4;s4;;d5s6;s7d8s14;s9d10;s11d13;d12s13;;s16;;;s22;s22;s23;s19s24;;;s17;s21;s27;s28;s19s25s30;s18s21;s20s26;s29s31s32;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;s35;s36;/rC:-7.5193,-5.0666,0;-6.5325,-5.2286,0;-7.8779,-4.1331,0;-.4268,7.2138,0;-5.8978,-4.4491,0;-7.2432,-3.3536,0;-4.6317,-2.8942,0;-5.9771,-1.7987,0;-3.997,-2.1147,0;-5.3424,-1.0192,0;.4465,7.7011,0;-.4385,6.2086,0;1.2963,6.1883,0;-6.25,-3.5077,0;-5.6185,-2.7322,0;-4.3491,-1.1733,0;1.3081,7.1935,0;.423,5.6908,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-.4606,4.2011,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;4.0325,6.4334,0;2.0682,9.9178,0;2.1792,7.6845,0;-.4723,3.2011,0;3.5414,7.3045,0;2.5593,9.0467,0;-.484,2.2012,0;.4112,4.6909,0;-2.7305,-.5569,0;3.0503,8.1756,0;-2.1649,2.4123,0;-4.0736,.5367,0;-1.3207,4.7112,0;-7.8351,-5.4544,0;-6.3553,-5.6961,0;-8.3717,-4.0543,0;-.8564,7.4695,0;-5.4044,-4.5301,0;-7.4225,-2.8869,0;-4.4545,-3.3617,0;-6.4709,-1.7199,0;-3.5036,-2.1957,0;-5.5217,-.5525,0;.4524,8.201,0;-.8752,5.965,0;1.7272,5.9345,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;3.597,6.1879,0;4.4681,6.6789,0;4.2781,5.9978,0;2.5037,10.1634,0;1.6326,9.6723,0;1.8226,10.3534,0;2.4248,7.249,0;1.9337,8.1201,0;.0277,3.1953,0;-.9723,3.207,0;3.977,7.5501,0;3.1059,7.059,0;2.1237,8.8012,0;2.9948,9.2923,0;.8413,4.4358,0;-2.5525,-1.0242,0;3.4859,8.4212,0;
Duplicates	CHEMBL106183_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106183_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106183_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106183_s0_p7.sdf