CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185536_s0_p7_t0 (2527329)

Formula C₂₆H₁₉ClN₃O₂

MW 440.91

InChIKey NAEAPDJMEMWNIW-RYVSDUTQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 4.9952

PSA 66.28

MR 133.471

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.80984

PM7_Total_Energy_ev -4857.3558

PM7_Electronic_Energy_ev -42421.41851

PM7_Dipole_Debye 4.22996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.671

PM7_LUMO_Energy_ev -5.006

PM7_COSMO_Area_square_ang 424.23

PM7_COSMO_Volue_cubic_ang 499.64

PM7_Electron_Affinity_ev 5.006

PM7_Ionization_Energy_ev 11.671

PM7_Energy_Gap_ev 6.665

PM7_Global_Hardness_ev 3.3325

PM7_Global_Softness_ev 0.30007501875468867

PM7_Chemical_Potential_ev -8.3385

PM7_Electronigativity_ev 8.3385

PM7_Back_Donation_Energy_ev -0.833125

PM7_Electrophilicity_ev 10.432195386346587

OPENEYE_Name (14~{R})-14-(4-chlorophenyl)-6-methoxy-9-phenyl-2,15-diaza-12-azoniatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadeca-1(10),2,4,6,8,11-hexaen-13-one

SMILES c1ccc(cc1)c2c3cc(ccc3nc4c2C5=[NH+]C(=O)C(N5C4)c6ccc(cc6)Cl)OC

Canonical_SMILES COc1ccc2c(c1)c(c1ccccc1)c1c(n2)CN2C1=[NH]C(=O)[C@H]2c1ccc(cc1)Cl

InChI 1/C26H18ClN3O2/c1-32-18-11-12-20-19(13-18)22(15-5-3-2-4-6-15)23-21(28-20)14-30-24(26(31)29-25(23)30)16-7-9-17(27)10-8-16/h2-13,24H,14H2,1H3/p+1/fC26H19ClN3O2/h29H/q+1

InChI_3D 1S/C26H19ClN3O2/c1-32-18-11-12-20-19(13-18)22(15-5-3-2-4-6-15)23-21(28-20)14-30-24(26(31)29-25(23)30)16-7-9-17(27)10-8-16/h2-13,24,29H,14H2,1H3/t24-/m1/s1

AuxInfo 1/1/N:26,1,2,3,4,5,6,7,10,11,9,8,12,24,14,17,20,19,13,18,21,15,16,25,22,23,32,27,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d8;d6;s7;;s12;d4s5;d13s14;s15;s6d7;s8s13;s9d12;s10d11;d16;s16;;s21;s17s23;;d18s21;d22s23;s22s24s25;d23;s19s26;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s26;s26;s26;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5004,3.3537,0;-5.6818,5.0792,0;1.732,5.7604,0;2.5981,5.2604,0;-6.5001,3.2486,0;-6.6815,4.9741,0;1.7321,3.7604,0;.866,4.2604,0;0,2.0104,0;0,3.7604,0;-.866,4.2604,0;-5.0963,4.2684,0;.866,5.2604,0;2.5981,4.2604,0;-7.0957,4.0583,0;-.866,5.2604,0;-1.8171,3.9514,0;-3.3559,3.4514,0;-1.8171,5.5694,0;-3.3559,4.4514,0;3.4641,2.7604,0;0,5.7604,0;-2.4049,3.1424,0;-2.4049,4.7604,0;-4.1649,2.8636,0;3.4641,3.7604,0;-8.0902,3.9538,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.206,2.9496,0;-5.4778,5.5357,0;1.732,6.2604,0;3.0311,5.5104,0;-6.7021,2.7913,0;-6.9742,5.3795,0;1.7321,3.2604,0;-2.2501,5.8194,0;-1.6137,6.0262,0;-3.4599,4.9404,0;2.9641,2.7604,0;3.9641,2.7604,0;3.4641,2.2604,0;-2.2504,2.6668,0;

Duplicates CHEMBL5185536_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185536_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185536_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185536_s0_p7_t0.sdf

Formula	C₂₆H₁₉ClN₃O₂
MW	440.91
InChIKey	NAEAPDJMEMWNIW-RYVSDUTQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	4.9952
PSA	66.28
MR	133.471
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.80984
PM7_Total_Energy_ev	-4857.3558
PM7_Electronic_Energy_ev	-42421.41851
PM7_Dipole_Debye	4.22996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.671
PM7_LUMO_Energy_ev	-5.006
PM7_COSMO_Area_square_ang	424.23
PM7_COSMO_Volue_cubic_ang	499.64
PM7_Electron_Affinity_ev	5.006
PM7_Ionization_Energy_ev	11.671
PM7_Energy_Gap_ev	6.665
PM7_Global_Hardness_ev	3.3325
PM7_Global_Softness_ev	0.30007501875468867
PM7_Chemical_Potential_ev	-8.3385
PM7_Electronigativity_ev	8.3385
PM7_Back_Donation_Energy_ev	-0.833125
PM7_Electrophilicity_ev	10.432195386346587
OPENEYE_Name	(14~{R})-14-(4-chlorophenyl)-6-methoxy-9-phenyl-2,15-diaza-12-azoniatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadeca-1(10),2,4,6,8,11-hexaen-13-one
SMILES	c1ccc(cc1)c2c3cc(ccc3nc4c2C5=[NH+]C(=O)C(N5C4)c6ccc(cc6)Cl)OC
Canonical_SMILES	COc1ccc2c(c1)c(c1ccccc1)c1c(n2)CN2C1=[NH]C(=O)[C@H]2c1ccc(cc1)Cl
InChI	1/C26H18ClN3O2/c1-32-18-11-12-20-19(13-18)22(15-5-3-2-4-6-15)23-21(28-20)14-30-24(26(31)29-25(23)30)16-7-9-17(27)10-8-16/h2-13,24H,14H2,1H3/p+1/fC26H19ClN3O2/h29H/q+1
InChI_3D	1S/C26H19ClN3O2/c1-32-18-11-12-20-19(13-18)22(15-5-3-2-4-6-15)23-21(28-20)14-30-24(26(31)29-25(23)30)16-7-9-17(27)10-8-16/h2-13,24,29H,14H2,1H3/t24-/m1/s1
AuxInfo	1/1/N:26,1,2,3,4,5,6,7,10,11,9,8,12,24,14,17,20,19,13,18,21,15,16,25,22,23,32,27,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d8;d6;s7;;s12;d4s5;d13s14;s15;s6d7;s8s13;s9d12;s10d11;d16;s16;;s21;s17s23;;d18s21;d22s23;s22s24s25;d23;s19s26;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s26;s26;s26;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5004,3.3537,0;-5.6818,5.0792,0;1.732,5.7604,0;2.5981,5.2604,0;-6.5001,3.2486,0;-6.6815,4.9741,0;1.7321,3.7604,0;.866,4.2604,0;0,2.0104,0;0,3.7604,0;-.866,4.2604,0;-5.0963,4.2684,0;.866,5.2604,0;2.5981,4.2604,0;-7.0957,4.0583,0;-.866,5.2604,0;-1.8171,3.9514,0;-3.3559,3.4514,0;-1.8171,5.5694,0;-3.3559,4.4514,0;3.4641,2.7604,0;0,5.7604,0;-2.4049,3.1424,0;-2.4049,4.7604,0;-4.1649,2.8636,0;3.4641,3.7604,0;-8.0902,3.9538,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.206,2.9496,0;-5.4778,5.5357,0;1.732,6.2604,0;3.0311,5.5104,0;-6.7021,2.7913,0;-6.9742,5.3795,0;1.7321,3.2604,0;-2.2501,5.8194,0;-1.6137,6.0262,0;-3.4599,4.9404,0;2.9641,2.7604,0;3.9641,2.7604,0;3.4641,2.2604,0;-2.2504,2.6668,0;
Duplicates	CHEMBL5185536_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185536_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185536_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185536_s0_p7_t0.sdf