CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104796_s0_p7 (4993)

Formula C₃₅H₃₃ClN₃O₂

MW 563.12

InChIKey DDSLRSIEDFCEEP-JJDCFIHQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 80

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

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 2

XLogP3 0

XLogP 7.55

logP 7.9528

PSA 53.85

MR 173.199

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.82642

PM7_Total_Energy_ev -6154.12058

PM7_Electronic_Energy_ev -65764.16814

PM7_Dipole_Debye 16.86966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.337

PM7_LUMO_Energy_ev -3.514

PM7_COSMO_Area_square_ang 522.56

PM7_COSMO_Volue_cubic_ang 686.29

PM7_Electron_Affinity_ev 3.514

PM7_Ionization_Energy_ev 11.337

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -7.4255

PM7_Electronigativity_ev 7.4255

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 7.04819765435255

OPENEYE_Name ~{N}-[4-[(2~{R},12~{S})-10-aza-2-azoniatetracyclo[11.2.2.0^{2,12}.0^{4,9}]heptadeca-4,6,8-triene-10-carbonyl]-3-chloro-phenyl]-2-phenyl-benzamide

SMILES c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(c(c3)Cl)C(=O)N4c5ccccc5C[NH+]6C7CCC(C6C4)CC7

Canonical_SMILES Clc1cc(ccc1C(=O)N1C[C@@H]2[C@@H]3CC[C@H]([N@H+]2Cc2c1cccc2)CC3)NC(=O)c1ccccc1c1ccccc1

InChI 1/C35H32ClN3O2/c36-31-20-26(37-34(40)29-12-6-5-11-28(29)23-8-2-1-3-9-23)16-19-30(31)35(41)39-22-33-24-14-17-27(18-15-24)38(33)21-25-10-4-7-13-32(25)39/h1-13,16,19-20,24,27,33H,14-15,17-18,21-22H2,(H,37,40)/p+1/fC35H33ClN3O2/h37-38H/q+1

InChI_3D 1S/C35H32ClN3O2/c36-31-20-26(37-34(40)29-12-6-5-11-28(29)23-8-2-1-3-9-23)16-19-30(31)35(41)39-22-33-24-14-17-27(18-15-24)38(33)21-25-10-4-7-13-32(25)39/h1-13,16,19-20,24,27,33H,14-15,17-18,21-22H2,(H,37,40)/p+1/t24-,27+,33-/m1/s1

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,9,13,10,11,14,28,29,15,30,31,12,16,27,32,17,33,21,23,34,18,19,20,24,22,35,26,25,41,38,37,36,40,39/E:(2,3)(8,9)(14,15)(17,18)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;;s6;s7;d12;;d8s9;d10s17;d11s18;s12;d13;d14s21;s15d16;s16d20;s20;s19;s21;;;s28;s29;;s28s29;s30s31;s32s33;s22s25s32;s27s34s35;s23s26;d25;d26;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s38;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.0089,5.7655,0;9.2326,.8412,0;8.2766,.5479,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;.8631,5.2655,0;4.3413,2.2668,0;9.4566,1.8158,0;7.5446,1.2291,0;3.4759,2.7681,0;4.3413,4.272,0;0,2.0104,0;0,3.7604,0;.872,4.2604,0;5.211,2.7707,0;8.7245,2.4971,0;7.7685,2.2037,0;3.4715,3.7681,0;5.2154,3.7759,0;6.0763,2.2695,0;1.7395,3.763,0;9.0912,3.4274,0;10.5697,3.9932,0;10.309,2.2809,0;10.2057,4.9246,0;9.6844,1.5,0;8.7353,4.338,0;9.945,3.2123,0;9.2171,5.0751,0;8.9564,3.3628,0;6.9431,2.7682,0;8.5924,4.2942,0;2.604,4.2655,0;6.0749,1.2695,0;1.7424,2.763,0;6.0807,4.2772,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-.0111,6.2655,0;9.5987,.5006,0;8.1647,.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;1.2946,5.5181,0;4.3413,1.7668,0;9.9346,1.9625,0;7.0666,1.0824,0;3.0433,2.5174,0;4.339,4.772,0;9.5039,3.1451,0;9.4582,3.767,0;10.9,3.6178,0;10.9967,4.2533,0;10.6393,1.9055,0;10.7361,2.541,0;10.6959,5.023,0;10.1939,5.4245,0;9.5245,1.0262,0;10.1232,1.2602,0;9.2353,4.3373,0;8.8473,4.8253,0;9.7631,3.678,0;9.0351,5.5408,0;8.4691,3.4747,0;2.6025,4.7655,0;8.0981,4.3694,0;

Duplicates CHEMBL104796_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104796_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104796_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104796_s0_p7.sdf

Formula	C₃₅H₃₃ClN₃O₂
MW	563.12
InChIKey	DDSLRSIEDFCEEP-JJDCFIHQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	80
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
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	2
XLogP3	0
XLogP	7.55
logP	7.9528
PSA	53.85
MR	173.199
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.82642
PM7_Total_Energy_ev	-6154.12058
PM7_Electronic_Energy_ev	-65764.16814
PM7_Dipole_Debye	16.86966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.337
PM7_LUMO_Energy_ev	-3.514
PM7_COSMO_Area_square_ang	522.56
PM7_COSMO_Volue_cubic_ang	686.29
PM7_Electron_Affinity_ev	3.514
PM7_Ionization_Energy_ev	11.337
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-7.4255
PM7_Electronigativity_ev	7.4255
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	7.04819765435255
OPENEYE_Name	~{N}-[4-[(2~{R},12~{S})-10-aza-2-azoniatetracyclo[11.2.2.0^{2,12}.0^{4,9}]heptadeca-4,6,8-triene-10-carbonyl]-3-chloro-phenyl]-2-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(c(c3)Cl)C(=O)N4c5ccccc5C[NH+]6C7CCC(C6C4)CC7
Canonical_SMILES	Clc1cc(ccc1C(=O)N1C[C@@H]2[C@@H]3CC[C@H]([N@H+]2Cc2c1cccc2)CC3)NC(=O)c1ccccc1c1ccccc1
InChI	1/C35H32ClN3O2/c36-31-20-26(37-34(40)29-12-6-5-11-28(29)23-8-2-1-3-9-23)16-19-30(31)35(41)39-22-33-24-14-17-27(18-15-24)38(33)21-25-10-4-7-13-32(25)39/h1-13,16,19-20,24,27,33H,14-15,17-18,21-22H2,(H,37,40)/p+1/fC35H33ClN3O2/h37-38H/q+1
InChI_3D	1S/C35H32ClN3O2/c36-31-20-26(37-34(40)29-12-6-5-11-28(29)23-8-2-1-3-9-23)16-19-30(31)35(41)39-22-33-24-14-17-27(18-15-24)38(33)21-25-10-4-7-13-32(25)39/h1-13,16,19-20,24,27,33H,14-15,17-18,21-22H2,(H,37,40)/p+1/t24-,27+,33-/m1/s1
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,9,13,10,11,14,28,29,15,30,31,12,16,27,32,17,33,21,23,34,18,19,20,24,22,35,26,25,41,38,37,36,40,39/E:(2,3)(8,9)(14,15)(17,18)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;;s6;s7;d12;;d8s9;d10s17;d11s18;s12;d13;d14s21;s15d16;s16d20;s20;s19;s21;;;s28;s29;;s28s29;s30s31;s32s33;s22s25s32;s27s34s35;s23s26;d25;d26;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s38;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.0089,5.7655,0;9.2326,.8412,0;8.2766,.5479,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;.8631,5.2655,0;4.3413,2.2668,0;9.4566,1.8158,0;7.5446,1.2291,0;3.4759,2.7681,0;4.3413,4.272,0;0,2.0104,0;0,3.7604,0;.872,4.2604,0;5.211,2.7707,0;8.7245,2.4971,0;7.7685,2.2037,0;3.4715,3.7681,0;5.2154,3.7759,0;6.0763,2.2695,0;1.7395,3.763,0;9.0912,3.4274,0;10.5697,3.9932,0;10.309,2.2809,0;10.2057,4.9246,0;9.6844,1.5,0;8.7353,4.338,0;9.945,3.2123,0;9.2171,5.0751,0;8.9564,3.3628,0;6.9431,2.7682,0;8.5924,4.2942,0;2.604,4.2655,0;6.0749,1.2695,0;1.7424,2.763,0;6.0807,4.2772,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-.0111,6.2655,0;9.5987,.5006,0;8.1647,.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;1.2946,5.5181,0;4.3413,1.7668,0;9.9346,1.9625,0;7.0666,1.0824,0;3.0433,2.5174,0;4.339,4.772,0;9.5039,3.1451,0;9.4582,3.767,0;10.9,3.6178,0;10.9967,4.2533,0;10.6393,1.9055,0;10.7361,2.541,0;10.6959,5.023,0;10.1939,5.4245,0;9.5245,1.0262,0;10.1232,1.2602,0;9.2353,4.3373,0;8.8473,4.8253,0;9.7631,3.678,0;9.0351,5.5408,0;8.4691,3.4747,0;2.6025,4.7655,0;8.0981,4.3694,0;
Duplicates	CHEMBL104796_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104796_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104796_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104796_s0_p7.sdf