CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100940_p0 (987)

Formula C₂₆H₂₅NO₄

MW 415.49

InChIKey ZHVWWEYETMPAMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 8

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.7754

PSA 66.07

MR 119.894

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.27628

PM7_Total_Energy_ev -4895.98523

PM7_Electronic_Energy_ev -46258.1226

PM7_Dipole_Debye 5.25673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 390.51

PM7_COSMO_Volue_cubic_ang 479.37

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 8.378

PM7_Global_Hardness_ev 4.189

PM7_Global_Softness_ev 0.23872045834328

PM7_Chemical_Potential_ev -4.431

PM7_Electronigativity_ev 4.431

PM7_Back_Donation_Energy_ev -1.04725

PM7_Electrophilicity_ev 2.343490212461208

OPENEYE_Name (1~{S},2~{S},13~{R},21~{R},22~{R})-22-(cyclopropylmethyl)-11,14-dioxa-22-azaheptacyclo[13.9.1.0^{1,13}.0^{2,21}.0^{4,12}.0^{5,10}.0^{19,25}]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol

SMILES c1ccc2c(c1)c3c(o2)C4C56c7c(ccc(c7O4)O)CC(C5(C3)O)N(CC6)CC8CC8

Canonical_SMILES Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)Cc2c1oc1c2cccc1)CC1CC1

InChI 1/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2

InChI_3D 1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1

AuxInfo 1/0/N:1,2,3,5,17,18,4,6,19,20,15,16,26,22,8,7,9,13,11,23,10,14,12,21,24,25,27,30,31,28,29/E:(5,6)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;s7;d8;d5s7;s10;s6d12;d9;s8;s9;;s17;;s19;s14;s17s18;s15;s10s19s21;s16s23s24;s22;s20s23s26;s11s14;s12s21;s13;s25;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s30;s31;/rC:-3.9071,9.0988,0;-4.9047,9.1682,0;-3.4684,8.2002,0;-3.6461,1.702,0;-5.4636,8.339,0;-4.6364,1.5625,0;-4.0273,7.371,0;-3.2719,2.6293,0;-3.785,6.4008,0;-3.8878,3.4171,0;-5.0249,7.4404,0;-4.878,3.2776,0;-5.2523,2.3503,0;-4.6329,5.8705,0;-1.9483,3.4637,0;-2.9019,5.9316,0;;1,0,0;-3.8878,3.4171,0;-3.1215,2.7746,0;-4.5976,4.8712,0;.5,.8682,0;-1.9836,4.4631,0;-3.7145,4.402,0;-2.8667,4.9322,0;-.841,1.9926,0;-2.182,3.117,0;-5.3992,6.513,0;-5.3167,4.1762,0;-6.2425,2.2108,0;-3.7498,5.4014,0;-3.6277,9.5135,0;-5.1241,9.6176,0;-2.9696,8.1655,0;-3.3382,1.3081,0;-5.9624,8.3737,0;-4.8235,1.0988,0;-1.7608,3.0002,0;-1.4593,3.5678,0;-2.4068,5.8622,0;-2.7476,6.4072,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-4.3577,3.588,0;-4.1377,2.984,0;-3.5044,2.4531,0;-2.8714,2.3417,0;-5.0613,5.0583,0;.8831,1.1895,0;-1.5596,4.7282,0;-.5197,2.3757,0;-1.1622,1.6095,0;-6.5505,2.6046,0;-3.7674,5.9011,0;

Duplicates CHEMBL100940_p0;CHEMBL295413_s0_p0;CHEMBL1257082_m2_p0;CHEMBL1371893_m1_p0;CHEMBL1473475_s0_p0;CHEMBL1553819_p0_p0;CHEMBL1603353_m3_p0_p0;CHEMBL2139811_m1_s0_p0;CHEMBL2220567_s0_p0;CHEMBL2373602_m1_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100940_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100940_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100940_p0.sdf

Formula	C₂₆H₂₅NO₄
MW	415.49
InChIKey	ZHVWWEYETMPAMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	8
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.7754
PSA	66.07
MR	119.894
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.27628
PM7_Total_Energy_ev	-4895.98523
PM7_Electronic_Energy_ev	-46258.1226
PM7_Dipole_Debye	5.25673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	390.51
PM7_COSMO_Volue_cubic_ang	479.37
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	8.378
PM7_Global_Hardness_ev	4.189
PM7_Global_Softness_ev	0.23872045834328
PM7_Chemical_Potential_ev	-4.431
PM7_Electronigativity_ev	4.431
PM7_Back_Donation_Energy_ev	-1.04725
PM7_Electrophilicity_ev	2.343490212461208
OPENEYE_Name	(1~{S},2~{S},13~{R},21~{R},22~{R})-22-(cyclopropylmethyl)-11,14-dioxa-22-azaheptacyclo[13.9.1.0^{1,13}.0^{2,21}.0^{4,12}.0^{5,10}.0^{19,25}]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
SMILES	c1ccc2c(c1)c3c(o2)C4C56c7c(ccc(c7O4)O)CC(C5(C3)O)N(CC6)CC8CC8
Canonical_SMILES	Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)Cc2c1oc1c2cccc1)CC1CC1
InChI	1/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2
InChI_3D	1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1
AuxInfo	1/0/N:1,2,3,5,17,18,4,6,19,20,15,16,26,22,8,7,9,13,11,23,10,14,12,21,24,25,27,30,31,28,29/E:(5,6)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;s7;d8;d5s7;s10;s6d12;d9;s8;s9;;s17;;s19;s14;s17s18;s15;s10s19s21;s16s23s24;s22;s20s23s26;s11s14;s12s21;s13;s25;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s30;s31;/rC:-3.9071,9.0988,0;-4.9047,9.1682,0;-3.4684,8.2002,0;-3.6461,1.702,0;-5.4636,8.339,0;-4.6364,1.5625,0;-4.0273,7.371,0;-3.2719,2.6293,0;-3.785,6.4008,0;-3.8878,3.4171,0;-5.0249,7.4404,0;-4.878,3.2776,0;-5.2523,2.3503,0;-4.6329,5.8705,0;-1.9483,3.4637,0;-2.9019,5.9316,0;;1,0,0;-3.8878,3.4171,0;-3.1215,2.7746,0;-4.5976,4.8712,0;.5,.8682,0;-1.9836,4.4631,0;-3.7145,4.402,0;-2.8667,4.9322,0;-.841,1.9926,0;-2.182,3.117,0;-5.3992,6.513,0;-5.3167,4.1762,0;-6.2425,2.2108,0;-3.7498,5.4014,0;-3.6277,9.5135,0;-5.1241,9.6176,0;-2.9696,8.1655,0;-3.3382,1.3081,0;-5.9624,8.3737,0;-4.8235,1.0988,0;-1.7608,3.0002,0;-1.4593,3.5678,0;-2.4068,5.8622,0;-2.7476,6.4072,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-4.3577,3.588,0;-4.1377,2.984,0;-3.5044,2.4531,0;-2.8714,2.3417,0;-5.0613,5.0583,0;.8831,1.1895,0;-1.5596,4.7282,0;-.5197,2.3757,0;-1.1622,1.6095,0;-6.5505,2.6046,0;-3.7674,5.9011,0;
Duplicates	CHEMBL100940_p0;CHEMBL295413_s0_p0;CHEMBL1257082_m2_p0;CHEMBL1371893_m1_p0;CHEMBL1473475_s0_p0;CHEMBL1553819_p0_p0;CHEMBL1603353_m3_p0_p0;CHEMBL2139811_m1_s0_p0;CHEMBL2220567_s0_p0;CHEMBL2373602_m1_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100940_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100940_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100940_p0.sdf