CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100940_p7 (988)

Formula C₂₆H₂₆NO₄

MW 416.5

InChIKey ZHVWWEYETMPAMX-QCYSOQFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 8

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.9896

PSA 67.27

MR 120.857

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.99549

PM7_Total_Energy_ev -4903.53712

PM7_Electronic_Energy_ev -46751.457

PM7_Dipole_Debye 11.91795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.27

PM7_LUMO_Energy_ev -3.408

PM7_COSMO_Area_square_ang 389.85

PM7_COSMO_Volue_cubic_ang 481.77

PM7_Electron_Affinity_ev 3.408

PM7_Ionization_Energy_ev 11.27

PM7_Energy_Gap_ev 7.862

PM7_Global_Hardness_ev 3.931

PM7_Global_Softness_ev 0.2543881963876876

PM7_Chemical_Potential_ev -7.339

PM7_Electronigativity_ev 7.339

PM7_Back_Donation_Energy_ev -0.98275

PM7_Electrophilicity_ev 6.850791274484864

OPENEYE_Name (1~{S},2~{S},13~{R},21~{R},22~{R})-22-(cyclopropylmethyl)-11,14-dioxa-22-azoniaheptacyclo[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)[NH+](CC6)CC8CC8

Canonical_SMILES Oc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([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/p+1/fC26H26NO4/h27H/q+1

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/p+1/t20-,24+,25+,26-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-6.5031,7.5988,0;-6.065,8.4978,0;-5.9436,6.77,0;-.2249,3.6789,0;-5.0675,8.5679,0;.3905,4.4672,0;-4.946,6.8401,0;-1.2152,3.8177,0;-4.2265,6.1457,0;-1.5902,4.7448,0;-4.508,7.7391,0;-.9748,5.533,0;.0155,5.3942,0;-3.3437,6.6155,0;-2.5991,3.0877,0;-4.261,5.1463,0;;1,0,0;-1.5902,4.7448,0;-1.4162,3.7601,0;-2.4954,6.0859,0;.5,.8682,0;-3.4473,3.6173,0;-2.53,5.0865,0;-3.4128,4.6167,0;-.841,1.9926,0;-2.182,3.117,0;-3.5177,7.6002,0;-1.5343,6.3619,0;.6309,6.1824,0;-3.3782,5.6161,0;-7.0018,7.5638,0;-6.3448,8.9122,0;-6.1626,6.3205,0;-.0374,3.2154,0;-4.8485,9.0174,0;.8856,4.3978,0;-2.2911,2.6938,0;-2.9335,2.716,0;-4.4481,4.6826,0;-4.7501,5.2501,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-1.5035,5.2372,0;-1.0902,4.745,0;-.9464,3.9312,0;-1.166,3.3271,0;-2.426,6.581,0;.8831,1.1895,0;-3.8887,3.3824,0;-1.1622,1.6095,0;-.5197,2.3757,0;.4434,6.646,0;-3.8023,5.8809,0;-2.4318,2.6839,0;

Duplicates CHEMBL100940_p7;CHEMBL295413_s0_p7;CHEMBL1257082_m2_p7;CHEMBL1371893_m1_p7;CHEMBL1473475_s0_p7;CHEMBL1553819_p0_p7;CHEMBL1553819_p7;CHEMBL1603353_m3_p0_p7;CHEMBL1603353_m3_p7;CHEMBL2139811_m1_s0_p7;CHEMBL2220567_s0_p7;CHEMBL2373602_m1_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100940_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100940_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100940_p7.sdf

Formula	C₂₆H₂₆NO₄
MW	416.5
InChIKey	ZHVWWEYETMPAMX-QCYSOQFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	8
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.9896
PSA	67.27
MR	120.857
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.99549
PM7_Total_Energy_ev	-4903.53712
PM7_Electronic_Energy_ev	-46751.457
PM7_Dipole_Debye	11.91795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.27
PM7_LUMO_Energy_ev	-3.408
PM7_COSMO_Area_square_ang	389.85
PM7_COSMO_Volue_cubic_ang	481.77
PM7_Electron_Affinity_ev	3.408
PM7_Ionization_Energy_ev	11.27
PM7_Energy_Gap_ev	7.862
PM7_Global_Hardness_ev	3.931
PM7_Global_Softness_ev	0.2543881963876876
PM7_Chemical_Potential_ev	-7.339
PM7_Electronigativity_ev	7.339
PM7_Back_Donation_Energy_ev	-0.98275
PM7_Electrophilicity_ev	6.850791274484864
OPENEYE_Name	(1~{S},2~{S},13~{R},21~{R},22~{R})-22-(cyclopropylmethyl)-11,14-dioxa-22-azoniaheptacyclo[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)[NH+](CC6)CC8CC8
Canonical_SMILES	Oc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([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/p+1/fC26H26NO4/h27H/q+1
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/p+1/t20-,24+,25+,26-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-6.5031,7.5988,0;-6.065,8.4978,0;-5.9436,6.77,0;-.2249,3.6789,0;-5.0675,8.5679,0;.3905,4.4672,0;-4.946,6.8401,0;-1.2152,3.8177,0;-4.2265,6.1457,0;-1.5902,4.7448,0;-4.508,7.7391,0;-.9748,5.533,0;.0155,5.3942,0;-3.3437,6.6155,0;-2.5991,3.0877,0;-4.261,5.1463,0;;1,0,0;-1.5902,4.7448,0;-1.4162,3.7601,0;-2.4954,6.0859,0;.5,.8682,0;-3.4473,3.6173,0;-2.53,5.0865,0;-3.4128,4.6167,0;-.841,1.9926,0;-2.182,3.117,0;-3.5177,7.6002,0;-1.5343,6.3619,0;.6309,6.1824,0;-3.3782,5.6161,0;-7.0018,7.5638,0;-6.3448,8.9122,0;-6.1626,6.3205,0;-.0374,3.2154,0;-4.8485,9.0174,0;.8856,4.3978,0;-2.2911,2.6938,0;-2.9335,2.716,0;-4.4481,4.6826,0;-4.7501,5.2501,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-1.5035,5.2372,0;-1.0902,4.745,0;-.9464,3.9312,0;-1.166,3.3271,0;-2.426,6.581,0;.8831,1.1895,0;-3.8887,3.3824,0;-1.1622,1.6095,0;-.5197,2.3757,0;.4434,6.646,0;-3.8023,5.8809,0;-2.4318,2.6839,0;
Duplicates	CHEMBL100940_p7;CHEMBL295413_s0_p7;CHEMBL1257082_m2_p7;CHEMBL1371893_m1_p7;CHEMBL1473475_s0_p7;CHEMBL1553819_p0_p7;CHEMBL1553819_p7;CHEMBL1603353_m3_p0_p7;CHEMBL1603353_m3_p7;CHEMBL2139811_m1_s0_p7;CHEMBL2220567_s0_p7;CHEMBL2373602_m1_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100940_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100940_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100940_p7.sdf