CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194123_p7 (2536699)

Formula C₂₆H₂₉ClN₅O₃

MW 495

InChIKey RXLBKELAFYEFJQ-WBEXQXDLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.9645

PSA 88

MR 142.83

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.66412

PM7_Total_Energy_ev -5662.43228

PM7_Electronic_Energy_ev -52387.81402

PM7_Dipole_Debye 13.97156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.144

PM7_LUMO_Energy_ev -3.525

PM7_COSMO_Area_square_ang 488.17

PM7_COSMO_Volue_cubic_ang 581.79

PM7_Electron_Affinity_ev 3.525

PM7_Ionization_Energy_ev 11.144

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -7.3345

PM7_Electronigativity_ev 7.3345

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 7.060623474209214

OPENEYE_Name 4-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ium-4-ylethyl)amino]-3-methyl-~{N}-(2-pyridyl)benzamide

SMILES c1ccnc(c1)NC(=O)c2ccc(c(c2)C)N(C(=O)Nc3ccc(cc3)Cl)CC[NH+]4CCOCC4

Canonical_SMILES Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccccn1)CC[NH+]1CCOCC1

InChI 1/C26H28ClN5O3/c1-19-18-20(25(33)30-24-4-2-3-11-28-24)5-10-23(19)32(13-12-31-14-16-35-17-15-31)26(34)29-22-8-6-21(27)7-9-22/h2-11,18H,12-17H2,1H3,(H,29,34)(H,28,30,33)/p+1/fC26H29ClN5O3/h29-31H/q+1

InChI_3D 1S/C26H28ClN5O3/c1-19-18-20(25(33)30-24-4-2-3-11-28-24)5-10-23(19)32(13-12-31-14-16-35-17-15-31)26(34)29-22-8-6-21(27)7-9-22/h2-11,18H,12-17H2,1H3,(H,29,34)(H,28,30,33)/p+1

AuxInfo 1/1/N:24,1,2,9,3,7,8,5,6,4,11,25,26,20,21,22,23,10,13,12,16,14,15,17,18,19,35,27,29,30,28,31,32,33,34/E:(6,7)(8,9)(14,15)(16,17)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;;s2;s3d10;s10;s5d6;s4d13;s7d8;d9;s12;;;;s20;s21;s13;;s25;d11s17;s20s21s25;s14s19;s17s18;s15s19s26;d18;d19;s22s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s30;s28;/rC:;-.8675,.4975,0;4.3302,1.49,0;5.2022,1.99,0;9.3199,2.3579,0;10.1918,3.8579,0;10.189,1.8528,0;11.0609,3.3528,0;.8675,.4975,0;3.4671,2.9951,0;-.8675,1.5027,0;3.467,1.995,0;4.3391,3.4951,0;9.3258,3.358,0;5.2111,2.9951,0;11.0638,2.3476,0;.8675,1.5027,0;2.5995,1.4976,0;7.5937,3.3631,0;6.3973,8.555,0;7.7242,7.4371,0;7.045,9.3238,0;8.3719,8.2059,0;4.3391,4.4951,0;6.7351,5.8656,0;6.7321,4.8656,0;0,2.0104,0;6.7402,7.6156,0;8.4612,3.8605,0;1.735,2.0001,0;6.7292,3.8656,0;2.5966,.4976,0;7.5908,2.3631,0;8.0356,9.1531,0;11.9284,1.8451,0;0,-.5,0;-1.3001,.2469,0;4.328,.99,0;5.6337,1.7374,0;8.8858,2.1098,0;10.1926,4.3579,0;10.186,1.3528,0;11.4939,3.6028,0;1.3001,.2469,0;3.0345,3.2457,0;-1.3012,1.7514,0;5.9643,8.305,0;6.0763,8.9384,0;8.1565,7.1859,0;7.5514,6.968,0;6.612,9.5738,0;7.2151,9.7939,0;8.8064,8.4533,0;8.6918,7.8216,0;4.8391,4.4951,0;3.8391,4.4951,0;4.3391,4.9951,0;6.2351,5.8671,0;7.2351,5.8641,0;7.2321,4.8641,0;6.2321,4.8671,0;8.4627,4.3605,0;1.7365,2.5001,0;6.2477,7.5293,0;

Duplicates CHEMBL5194123_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194123_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194123_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194123_p7.sdf

Formula	C₂₆H₂₉ClN₅O₃
MW	495
InChIKey	RXLBKELAFYEFJQ-WBEXQXDLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.9645
PSA	88
MR	142.83
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.66412
PM7_Total_Energy_ev	-5662.43228
PM7_Electronic_Energy_ev	-52387.81402
PM7_Dipole_Debye	13.97156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.144
PM7_LUMO_Energy_ev	-3.525
PM7_COSMO_Area_square_ang	488.17
PM7_COSMO_Volue_cubic_ang	581.79
PM7_Electron_Affinity_ev	3.525
PM7_Ionization_Energy_ev	11.144
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-7.3345
PM7_Electronigativity_ev	7.3345
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	7.060623474209214
OPENEYE_Name	4-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ium-4-ylethyl)amino]-3-methyl-~{N}-(2-pyridyl)benzamide
SMILES	c1ccnc(c1)NC(=O)c2ccc(c(c2)C)N(C(=O)Nc3ccc(cc3)Cl)CC[NH+]4CCOCC4
Canonical_SMILES	Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccccn1)CC[NH+]1CCOCC1
InChI	1/C26H28ClN5O3/c1-19-18-20(25(33)30-24-4-2-3-11-28-24)5-10-23(19)32(13-12-31-14-16-35-17-15-31)26(34)29-22-8-6-21(27)7-9-22/h2-11,18H,12-17H2,1H3,(H,29,34)(H,28,30,33)/p+1/fC26H29ClN5O3/h29-31H/q+1
InChI_3D	1S/C26H28ClN5O3/c1-19-18-20(25(33)30-24-4-2-3-11-28-24)5-10-23(19)32(13-12-31-14-16-35-17-15-31)26(34)29-22-8-6-21(27)7-9-22/h2-11,18H,12-17H2,1H3,(H,29,34)(H,28,30,33)/p+1
AuxInfo	1/1/N:24,1,2,9,3,7,8,5,6,4,11,25,26,20,21,22,23,10,13,12,16,14,15,17,18,19,35,27,29,30,28,31,32,33,34/E:(6,7)(8,9)(14,15)(16,17)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;;s2;s3d10;s10;s5d6;s4d13;s7d8;d9;s12;;;;s20;s21;s13;;s25;d11s17;s20s21s25;s14s19;s17s18;s15s19s26;d18;d19;s22s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s30;s28;/rC:;-.8675,.4975,0;4.3302,1.49,0;5.2022,1.99,0;9.3199,2.3579,0;10.1918,3.8579,0;10.189,1.8528,0;11.0609,3.3528,0;.8675,.4975,0;3.4671,2.9951,0;-.8675,1.5027,0;3.467,1.995,0;4.3391,3.4951,0;9.3258,3.358,0;5.2111,2.9951,0;11.0638,2.3476,0;.8675,1.5027,0;2.5995,1.4976,0;7.5937,3.3631,0;6.3973,8.555,0;7.7242,7.4371,0;7.045,9.3238,0;8.3719,8.2059,0;4.3391,4.4951,0;6.7351,5.8656,0;6.7321,4.8656,0;0,2.0104,0;6.7402,7.6156,0;8.4612,3.8605,0;1.735,2.0001,0;6.7292,3.8656,0;2.5966,.4976,0;7.5908,2.3631,0;8.0356,9.1531,0;11.9284,1.8451,0;0,-.5,0;-1.3001,.2469,0;4.328,.99,0;5.6337,1.7374,0;8.8858,2.1098,0;10.1926,4.3579,0;10.186,1.3528,0;11.4939,3.6028,0;1.3001,.2469,0;3.0345,3.2457,0;-1.3012,1.7514,0;5.9643,8.305,0;6.0763,8.9384,0;8.1565,7.1859,0;7.5514,6.968,0;6.612,9.5738,0;7.2151,9.7939,0;8.8064,8.4533,0;8.6918,7.8216,0;4.8391,4.4951,0;3.8391,4.4951,0;4.3391,4.9951,0;6.2351,5.8671,0;7.2351,5.8641,0;7.2321,4.8641,0;6.2321,4.8671,0;8.4627,4.3605,0;1.7365,2.5001,0;6.2477,7.5293,0;
Duplicates	CHEMBL5194123_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194123_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194123_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194123_p7.sdf