CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101213_p7 (1294)

Formula C₂₅H₂₇N₄O₄

MW 447.51

InChIKey XBTWLFAEKFSCJN-QYOWUCGXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 0.643

PSA 98.22

MR 127.348

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.263

PM7_Total_Energy_ev -5352.86065

PM7_Electronic_Energy_ev -47974.67196

PM7_Dipole_Debye 35.28699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.9

PM7_LUMO_Energy_ev -4.215

PM7_COSMO_Area_square_ang 451.71

PM7_COSMO_Volue_cubic_ang 521.35

PM7_Electron_Affinity_ev 4.215

PM7_Ionization_Energy_ev 10.9

PM7_Energy_Gap_ev 6.685

PM7_Global_Hardness_ev 3.3425

PM7_Global_Softness_ev 0.2991772625280479

PM7_Chemical_Potential_ev -7.5575

PM7_Electronigativity_ev 7.5575

PM7_Back_Donation_Energy_ev -0.835625

PM7_Electrophilicity_ev 8.543875280478684

OPENEYE_Name 2-[(~{E})-[(19~{S})-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyleneamino]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=NCC[NH+](C)C

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/CC[NH+](C)C

InChI 1/C25H26N4O4/c1-4-25(32)19-11-21-22-17(13-29(21)23(30)18(19)14-33-24(25)31)16(12-26-9-10-28(2)3)15-7-5-6-8-20(15)27-22/h5-8,11-12,32H,4,9-10,13-14H2,1-3H3/p+1/fC25H27N4O4/h28H/q+1

InChI_3D 1S/C25H26N4O4/c1-4-25(32)19-11-21-22-17(13-29(21)23(30)18(19)14-33-24(25)31)16(12-26-9-10-28(2)3)15-7-5-6-8-20(15)27-22/h5-8,11-12,32H,4,9-10,13-14H2,1-3H3/p+1/b26-12+/t25-/m0/s1

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,24,25,10,16,17,18,5,6,7,13,12,8,11,9,14,15,19,27,26,29,28,30,31,33,32/E:(2,3)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;d4s5;s7;;s9d10;s10;d12;s13;;s6;s7;s13;s12s15;;;;s19s20;;s24;s8d9;w16s24;s11s14s17;s21s22s25;d14;d15;s15s18;s19;s1;s2;s3;s4;s10;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s33;s29;/rC:;-.0014,-1.009,0;.8682,.5035,0;.8704,-1.5127,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;1.7418,-1.004,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;2.602,1.5096,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;.7173,4.9996,0;1.7119,6.0049,0;8.9683,-2.8159,0;1.728,3.0049,0;1.7226,4.0049,0;2.6142,-1.5052,0;1.7333,2.005,0;5.222,.0166,0;1.7173,5.0049,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;6.0942,-1.9884,0;3.0336,1.7619,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;.72,4.4996,0;.7146,5.4996,0;.2173,4.9969,0;1.212,6.0022,0;2.2119,6.0076,0;1.7093,6.5049,0;9.3494,-2.4923,0;8.5871,-3.1395,0;2.2279,3.0076,0;1.228,3.0023,0;1.2226,4.0023,0;2.2226,4.0076,0;7.3711,-2.7204,0;2.2173,5.0076,0;

Duplicates CHEMBL101213_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101213_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101213_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101213_p7.sdf

Formula	C₂₅H₂₇N₄O₄
MW	447.51
InChIKey	XBTWLFAEKFSCJN-QYOWUCGXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	0.643
PSA	98.22
MR	127.348
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.263
PM7_Total_Energy_ev	-5352.86065
PM7_Electronic_Energy_ev	-47974.67196
PM7_Dipole_Debye	35.28699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.9
PM7_LUMO_Energy_ev	-4.215
PM7_COSMO_Area_square_ang	451.71
PM7_COSMO_Volue_cubic_ang	521.35
PM7_Electron_Affinity_ev	4.215
PM7_Ionization_Energy_ev	10.9
PM7_Energy_Gap_ev	6.685
PM7_Global_Hardness_ev	3.3425
PM7_Global_Softness_ev	0.2991772625280479
PM7_Chemical_Potential_ev	-7.5575
PM7_Electronigativity_ev	7.5575
PM7_Back_Donation_Energy_ev	-0.835625
PM7_Electrophilicity_ev	8.543875280478684
OPENEYE_Name	2-[(~{E})-[(19~{S})-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyleneamino]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=NCC[NH+](C)C
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/CC[NH+](C)C
InChI	1/C25H26N4O4/c1-4-25(32)19-11-21-22-17(13-29(21)23(30)18(19)14-33-24(25)31)16(12-26-9-10-28(2)3)15-7-5-6-8-20(15)27-22/h5-8,11-12,32H,4,9-10,13-14H2,1-3H3/p+1/fC25H27N4O4/h28H/q+1
InChI_3D	1S/C25H26N4O4/c1-4-25(32)19-11-21-22-17(13-29(21)23(30)18(19)14-33-24(25)31)16(12-26-9-10-28(2)3)15-7-5-6-8-20(15)27-22/h5-8,11-12,32H,4,9-10,13-14H2,1-3H3/p+1/b26-12+/t25-/m0/s1
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,24,25,10,16,17,18,5,6,7,13,12,8,11,9,14,15,19,27,26,29,28,30,31,33,32/E:(2,3)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;d4s5;s7;;s9d10;s10;d12;s13;;s6;s7;s13;s12s15;;;;s19s20;;s24;s8d9;w16s24;s11s14s17;s21s22s25;d14;d15;s15s18;s19;s1;s2;s3;s4;s10;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s33;s29;/rC:;-.0014,-1.009,0;.8682,.5035,0;.8704,-1.5127,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;1.7418,-1.004,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;2.602,1.5096,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;.7173,4.9996,0;1.7119,6.0049,0;8.9683,-2.8159,0;1.728,3.0049,0;1.7226,4.0049,0;2.6142,-1.5052,0;1.7333,2.005,0;5.222,.0166,0;1.7173,5.0049,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;6.0942,-1.9884,0;3.0336,1.7619,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;.72,4.4996,0;.7146,5.4996,0;.2173,4.9969,0;1.212,6.0022,0;2.2119,6.0076,0;1.7093,6.5049,0;9.3494,-2.4923,0;8.5871,-3.1395,0;2.2279,3.0076,0;1.228,3.0023,0;1.2226,4.0023,0;2.2226,4.0076,0;7.3711,-2.7204,0;2.2173,5.0076,0;
Duplicates	CHEMBL101213_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101213_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101213_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101213_p7.sdf