CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195928_p7 (2538679)

Formula C₂₉H₃₈ClN₄O₆

MW 574.1

InChIKey QELONQVCEFPRGM-DHZKAJQVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.89

logP 2.7748

PSA 157.39

MR 154.001

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.11469

PM7_Total_Energy_ev -6852.85677

PM7_Electronic_Energy_ev -74771.81751

PM7_Dipole_Debye 14.5937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.392

PM7_LUMO_Energy_ev -3.329

PM7_COSMO_Area_square_ang 503.44

PM7_COSMO_Volue_cubic_ang 693.21

PM7_Electron_Affinity_ev 3.329

PM7_Ionization_Energy_ev 10.392

PM7_Energy_Gap_ev 7.063

PM7_Global_Hardness_ev 3.5315

PM7_Global_Softness_ev 0.2831657935721365

PM7_Chemical_Potential_ev -6.8605

PM7_Electronigativity_ev 6.8605

PM7_Back_Donation_Energy_ev -0.882875

PM7_Electrophilicity_ev 6.663805783661334

OPENEYE_Name [(1~{R},2~{S})-1-[2-(3-chlorophenoxy)ethyl]-2-hydroxy-3-[[(1~{S})-1-[[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-3-oxo-propyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(CCOc3cccc(c3)Cl)[NH3+])O

Canonical_SMILES COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](CCOc1cccc(c1)Cl)[NH3+])O)CC(C)C

InChI 1/C29H37ClN4O6/c1-17(2)13-24(33-28(37)26(35)22(31)11-12-40-20-8-6-7-19(30)15-20)27(36)34-25(29(38)39-3)14-18-16-32-23-10-5-4-9-21(18)23/h4-10,15-17,22,24-26,32,35H,11-14,31H2,1-3H3,(H,33,37)(H,34,36)/p+1/fC29H38ClN4O6/h31,33-34H/q+1

InChI_3D 1S/C29H37ClN4O6/c1-17(2)13-24(33-28(37)26(35)22(31)11-12-40-20-8-6-7-19(30)15-20)27(36)34-25(29(38)39-3)14-18-16-32-23-10-5-4-9-21(18)23/h4-10,15-17,22,24-26,32,35H,11-14,31H2,1-3H3,(H,33,37)(H,34,36)/p+1/t22-,24+,25+,26+/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,3,7,6,4,5,22,24,23,21,8,9,28,11,14,13,10,29,12,25,27,26,15,16,17,40,31,30,32,33,37,34,35,36,39,38/E:(1,2)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d9s10;d5s10;s6d8;d7s8;;;;;;;s11;;;s22;s15s23;s16;s17s21;s18s19s23;s22s26;s9s12;s29;s16s25;s15s27;d15;d16;d17;s26;s13s24;s17s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s33;s37;s31;/rC:;0,1.0058,0;7.5861,-12.1331,0;.868,-.4978,0;.868,1.5138,0;8.252,-11.3871,0;6.6026,-11.9255,0;6.9609,-10.2279,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.9444,-10.4355,0;6.285,-10.9718,0;5.4727,-2.8269,0;7.0688,-4.937,0;5.1366,-1.3589,0;4.1885,-5.347,0;2.9284,-4.7049,0;6.2957,-.0718,0;3.2345,-1.9769,0;7.9957,-7.7903,0;4.8306,-4.087,0;8.3046,-8.7413,0;5.7816,-3.778,0;7.3777,-5.8881,0;4.1856,-1.6679,0;3.8795,-4.3959,0;7.6867,-6.8392,0;2.6938,1.3169,0;6.7356,-7.1482,0;6.0906,-4.7291,0;4.4945,-2.619,0;6.1418,-2.0838,0;7.7379,-4.1939,0;5.8798,-2.0281,0;8.3288,-5.5791,0;8.6136,-9.6924,0;5.3446,-.3808,0;5.3066,-10.7653,0;-.4327,-.2506,0;-.4337,1.2545,0;7.742,-12.6082,0;.8677,-.9978,0;.868,2.0138,0;8.7413,-11.4903,0;6.2696,-12.2985,0;6.8071,-9.7521,0;3.7858,.5023,0;4.664,-5.1925,0;3.7129,-5.5015,0;4.343,-5.8226,0;3.0829,-5.1805,0;2.7739,-4.2294,0;2.4529,-4.8594,0;6.1412,.4037,0;6.4502,-.5474,0;6.7712,.0827,0;2.759,-2.1314,0;3.389,-2.4524,0;7.5201,-7.9447,0;8.4712,-7.6358,0;4.9851,-4.5625,0;4.6761,-3.6114,0;8.7802,-8.5868,0;7.8291,-8.8958,0;6.2572,-3.6235,0;6.9022,-6.0426,0;4.0311,-1.1924,0;3.725,-3.9204,0;8.1622,-6.6847,0;2.8483,1.7924,0;6.8901,-7.6237,0;6.5811,-6.6726,0;5.756,-5.1006,0;4.16,-2.9905,0;8.4328,-5.0901,0;6.2601,-7.3026,0;

Duplicates CHEMBL5195928_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195928_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195928_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195928_p7.sdf

Formula	C₂₉H₃₈ClN₄O₆
MW	574.1
InChIKey	QELONQVCEFPRGM-DHZKAJQVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.89
logP	2.7748
PSA	157.39
MR	154.001
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.11469
PM7_Total_Energy_ev	-6852.85677
PM7_Electronic_Energy_ev	-74771.81751
PM7_Dipole_Debye	14.5937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.392
PM7_LUMO_Energy_ev	-3.329
PM7_COSMO_Area_square_ang	503.44
PM7_COSMO_Volue_cubic_ang	693.21
PM7_Electron_Affinity_ev	3.329
PM7_Ionization_Energy_ev	10.392
PM7_Energy_Gap_ev	7.063
PM7_Global_Hardness_ev	3.5315
PM7_Global_Softness_ev	0.2831657935721365
PM7_Chemical_Potential_ev	-6.8605
PM7_Electronigativity_ev	6.8605
PM7_Back_Donation_Energy_ev	-0.882875
PM7_Electrophilicity_ev	6.663805783661334
OPENEYE_Name	[(1~{R},2~{S})-1-[2-(3-chlorophenoxy)ethyl]-2-hydroxy-3-[[(1~{S})-1-[[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-3-oxo-propyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(CCOc3cccc(c3)Cl)[NH3+])O
Canonical_SMILES	COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](CCOc1cccc(c1)Cl)[NH3+])O)CC(C)C
InChI	1/C29H37ClN4O6/c1-17(2)13-24(33-28(37)26(35)22(31)11-12-40-20-8-6-7-19(30)15-20)27(36)34-25(29(38)39-3)14-18-16-32-23-10-5-4-9-21(18)23/h4-10,15-17,22,24-26,32,35H,11-14,31H2,1-3H3,(H,33,37)(H,34,36)/p+1/fC29H38ClN4O6/h31,33-34H/q+1
InChI_3D	1S/C29H37ClN4O6/c1-17(2)13-24(33-28(37)26(35)22(31)11-12-40-20-8-6-7-19(30)15-20)27(36)34-25(29(38)39-3)14-18-16-32-23-10-5-4-9-21(18)23/h4-10,15-17,22,24-26,32,35H,11-14,31H2,1-3H3,(H,33,37)(H,34,36)/p+1/t22-,24+,25+,26+/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,3,7,6,4,5,22,24,23,21,8,9,28,11,14,13,10,29,12,25,27,26,15,16,17,40,31,30,32,33,37,34,35,36,39,38/E:(1,2)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d9s10;d5s10;s6d8;d7s8;;;;;;;s11;;;s22;s15s23;s16;s17s21;s18s19s23;s22s26;s9s12;s29;s16s25;s15s27;d15;d16;d17;s26;s13s24;s17s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s33;s37;s31;/rC:;0,1.0058,0;7.5861,-12.1331,0;.868,-.4978,0;.868,1.5138,0;8.252,-11.3871,0;6.6026,-11.9255,0;6.9609,-10.2279,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.9444,-10.4355,0;6.285,-10.9718,0;5.4727,-2.8269,0;7.0688,-4.937,0;5.1366,-1.3589,0;4.1885,-5.347,0;2.9284,-4.7049,0;6.2957,-.0718,0;3.2345,-1.9769,0;7.9957,-7.7903,0;4.8306,-4.087,0;8.3046,-8.7413,0;5.7816,-3.778,0;7.3777,-5.8881,0;4.1856,-1.6679,0;3.8795,-4.3959,0;7.6867,-6.8392,0;2.6938,1.3169,0;6.7356,-7.1482,0;6.0906,-4.7291,0;4.4945,-2.619,0;6.1418,-2.0838,0;7.7379,-4.1939,0;5.8798,-2.0281,0;8.3288,-5.5791,0;8.6136,-9.6924,0;5.3446,-.3808,0;5.3066,-10.7653,0;-.4327,-.2506,0;-.4337,1.2545,0;7.742,-12.6082,0;.8677,-.9978,0;.868,2.0138,0;8.7413,-11.4903,0;6.2696,-12.2985,0;6.8071,-9.7521,0;3.7858,.5023,0;4.664,-5.1925,0;3.7129,-5.5015,0;4.343,-5.8226,0;3.0829,-5.1805,0;2.7739,-4.2294,0;2.4529,-4.8594,0;6.1412,.4037,0;6.4502,-.5474,0;6.7712,.0827,0;2.759,-2.1314,0;3.389,-2.4524,0;7.5201,-7.9447,0;8.4712,-7.6358,0;4.9851,-4.5625,0;4.6761,-3.6114,0;8.7802,-8.5868,0;7.8291,-8.8958,0;6.2572,-3.6235,0;6.9022,-6.0426,0;4.0311,-1.1924,0;3.725,-3.9204,0;8.1622,-6.6847,0;2.8483,1.7924,0;6.8901,-7.6237,0;6.5811,-6.6726,0;5.756,-5.1006,0;4.16,-2.9905,0;8.4328,-5.0901,0;6.2601,-7.3026,0;
Duplicates	CHEMBL5195928_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195928_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195928_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195928_p7.sdf