CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193656_p7 (2536174)

Formula C₂₉H₃₄N₅O₃

MW 500.62

InChIKey MYUNXMGJJWLYEZ-QNXAGMBWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.3

logP 4.9733

PSA 88

MR 151.524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.8983

PM7_Total_Energy_ev -5830.61376

PM7_Electronic_Energy_ev -59918.73843

PM7_Dipole_Debye 10.3326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.043

PM7_LUMO_Energy_ev -3.031

PM7_COSMO_Area_square_ang 486.37

PM7_COSMO_Volue_cubic_ang 637.74

PM7_Electron_Affinity_ev 3.031

PM7_Ionization_Energy_ev 11.043

PM7_Energy_Gap_ev 8.012

PM7_Global_Hardness_ev 4.006

PM7_Global_Softness_ev 0.24962556165751373

PM7_Chemical_Potential_ev -7.037

PM7_Electronigativity_ev 7.037

PM7_Back_Donation_Energy_ev -1.0015

PM7_Electrophilicity_ev 6.180650149775337

OPENEYE_Name 3-pyridylmethyl ~{N}-[[4-[[2-[4-(cyclopropylmethyl)piperazin-4-ium-1-yl]benzoyl]amino]phenyl]methyl]carbamate

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CC[NH+](CC4)CC5CC5

Canonical_SMILES O=C(OCc1cccnc1)NCc1ccc(cc1)NC(=O)c1ccccc1N1CC[NH+](CC1)CC1CC1

InChI 1/C29H33N5O3/c35-28(26-5-1-2-6-27(26)34-16-14-33(15-17-34)20-23-7-8-23)32-25-11-9-22(10-12-25)19-31-29(36)37-21-24-4-3-13-30-18-24/h1-6,9-13,18,23H,7-8,14-17,19-21H2,(H,31,36)(H,32,35)/p+1/fC29H34N5O3/h31-33H/q+1

InChI_3D 1S/C29H33N5O3/c35-28(26-5-1-2-6-27(26)34-16-14-33(15-17-34)20-23-7-8-23)32-25-11-9-22(10-12-25)19-31-29(36)37-21-24-4-3-13-30-18-24/h1-6,9-13,18,23H,7-8,14-17,19-21H2,(H,31,36)(H,32,35)/p+1

AuxInfo 1/1/N:1,2,3,5,4,8,20,21,6,7,9,10,11,24,25,22,23,12,27,29,28,14,26,15,17,13,16,18,19,30,34,33,32,31,35,36,37/E:(7,8)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;d4;s6d7;s5d12;d8s13;s9d10;s13;;;s20;;;s22;s23;s20s21;s14;s15;s26;d11s12;s16s22s23;s24s25s29;s17s18;s19s27;d18;d19;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s33;s34;s32;/rC:11.9263,3.8565,0;11.9336,4.8565,0;-.8675,.4975,0;11.0595,3.3578,0;;6.0622,1.49,0;6.9275,-.0138,0;11.0653,5.3629,0;6.9335,1.9913,0;7.7988,.4875,0;-.8675,1.5027,0;.8675,1.5027,0;10.1912,3.8642,0;6.0636,.49,0;.8675,.4975,0;10.1897,4.8693,0;7.8062,1.4926,0;8.6744,2.9914,0;3.4648,-.0063,0;5.4253,9.5153,0;5.7729,10.4529,0;9.333,6.3731,0;8.459,4.8746,0;8.4648,6.8795,0;7.5908,5.3809,0;6.4132,9.6823,0;5.1969,-.0088,0;1.7328,-.0038,0;7.0013,8.0341,0;0,2.0104,0;9.3258,5.3731,0;7.5894,6.3859,0;8.6729,1.9914,0;4.3301,-.5075,0;7.8091,3.4926,0;3.4663,.9937,0;2.5981,-.505,0;12.3582,3.6046,0;12.3681,5.1039,0;-1.3001,.2469,0;11.058,2.8578,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;11.069,5.8629,0;6.9327,2.4913,0;8.2307,.2356,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9335,9.6052,0;5.422,9.0153,0;6.0963,10.8343,0;5.3413,10.7054,0;9.8249,6.2832,0;9.5065,6.842,0;8.1363,4.4926,0;8.7794,4.4907,0;8.7886,7.2605,0;8.1466,7.2651,0;7.0984,5.468,0;7.4186,4.9115,0;6.8476,9.9299,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;6.5304,7.8661,0;7.4722,8.2021,0;9.1056,1.7408,0;4.3294,-1.0075,0;7.0968,6.3003,0;

Duplicates CHEMBL5193656_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193656_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193656_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193656_p7.sdf

Formula	C₂₉H₃₄N₅O₃
MW	500.62
InChIKey	MYUNXMGJJWLYEZ-QNXAGMBWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.3
logP	4.9733
PSA	88
MR	151.524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.8983
PM7_Total_Energy_ev	-5830.61376
PM7_Electronic_Energy_ev	-59918.73843
PM7_Dipole_Debye	10.3326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.043
PM7_LUMO_Energy_ev	-3.031
PM7_COSMO_Area_square_ang	486.37
PM7_COSMO_Volue_cubic_ang	637.74
PM7_Electron_Affinity_ev	3.031
PM7_Ionization_Energy_ev	11.043
PM7_Energy_Gap_ev	8.012
PM7_Global_Hardness_ev	4.006
PM7_Global_Softness_ev	0.24962556165751373
PM7_Chemical_Potential_ev	-7.037
PM7_Electronigativity_ev	7.037
PM7_Back_Donation_Energy_ev	-1.0015
PM7_Electrophilicity_ev	6.180650149775337
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[[2-[4-(cyclopropylmethyl)piperazin-4-ium-1-yl]benzoyl]amino]phenyl]methyl]carbamate
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CC[NH+](CC4)CC5CC5
Canonical_SMILES	O=C(OCc1cccnc1)NCc1ccc(cc1)NC(=O)c1ccccc1N1CC[NH+](CC1)CC1CC1
InChI	1/C29H33N5O3/c35-28(26-5-1-2-6-27(26)34-16-14-33(15-17-34)20-23-7-8-23)32-25-11-9-22(10-12-25)19-31-29(36)37-21-24-4-3-13-30-18-24/h1-6,9-13,18,23H,7-8,14-17,19-21H2,(H,31,36)(H,32,35)/p+1/fC29H34N5O3/h31-33H/q+1
InChI_3D	1S/C29H33N5O3/c35-28(26-5-1-2-6-27(26)34-16-14-33(15-17-34)20-23-7-8-23)32-25-11-9-22(10-12-25)19-31-29(36)37-21-24-4-3-13-30-18-24/h1-6,9-13,18,23H,7-8,14-17,19-21H2,(H,31,36)(H,32,35)/p+1
AuxInfo	1/1/N:1,2,3,5,4,8,20,21,6,7,9,10,11,24,25,22,23,12,27,29,28,14,26,15,17,13,16,18,19,30,34,33,32,31,35,36,37/E:(7,8)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;d4;s6d7;s5d12;d8s13;s9d10;s13;;;s20;;;s22;s23;s20s21;s14;s15;s26;d11s12;s16s22s23;s24s25s29;s17s18;s19s27;d18;d19;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s33;s34;s32;/rC:11.9263,3.8565,0;11.9336,4.8565,0;-.8675,.4975,0;11.0595,3.3578,0;;6.0622,1.49,0;6.9275,-.0138,0;11.0653,5.3629,0;6.9335,1.9913,0;7.7988,.4875,0;-.8675,1.5027,0;.8675,1.5027,0;10.1912,3.8642,0;6.0636,.49,0;.8675,.4975,0;10.1897,4.8693,0;7.8062,1.4926,0;8.6744,2.9914,0;3.4648,-.0063,0;5.4253,9.5153,0;5.7729,10.4529,0;9.333,6.3731,0;8.459,4.8746,0;8.4648,6.8795,0;7.5908,5.3809,0;6.4132,9.6823,0;5.1969,-.0088,0;1.7328,-.0038,0;7.0013,8.0341,0;0,2.0104,0;9.3258,5.3731,0;7.5894,6.3859,0;8.6729,1.9914,0;4.3301,-.5075,0;7.8091,3.4926,0;3.4663,.9937,0;2.5981,-.505,0;12.3582,3.6046,0;12.3681,5.1039,0;-1.3001,.2469,0;11.058,2.8578,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;11.069,5.8629,0;6.9327,2.4913,0;8.2307,.2356,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9335,9.6052,0;5.422,9.0153,0;6.0963,10.8343,0;5.3413,10.7054,0;9.8249,6.2832,0;9.5065,6.842,0;8.1363,4.4926,0;8.7794,4.4907,0;8.7886,7.2605,0;8.1466,7.2651,0;7.0984,5.468,0;7.4186,4.9115,0;6.8476,9.9299,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;6.5304,7.8661,0;7.4722,8.2021,0;9.1056,1.7408,0;4.3294,-1.0075,0;7.0968,6.3003,0;
Duplicates	CHEMBL5193656_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193656_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193656_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193656_p7.sdf