CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196328_m2_t0 (2539098)

Formula C₃₀H₂₉N₄

MW 445.59

InChIKey IVACPYAHIOLFNO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.16

logP 6.8178

PSA 17.51

MR 143.703

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 269.45803

PM7_Total_Energy_ev -4813.36982

PM7_Electronic_Energy_ev -47177.82975

PM7_Dipole_Debye 6.48962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.773

PM7_LUMO_Energy_ev -3.946

PM7_COSMO_Area_square_ang 450.97

PM7_COSMO_Volue_cubic_ang 560.86

PM7_Electron_Affinity_ev 3.946

PM7_Ionization_Energy_ev 10.773

PM7_Energy_Gap_ev 6.827

PM7_Global_Hardness_ev 3.4135

PM7_Global_Softness_ev 0.29295444558371175

PM7_Chemical_Potential_ev -7.3595

PM7_Electronigativity_ev 7.3595

PM7_Back_Donation_Energy_ev -0.853375

PM7_Electrophilicity_ev 7.9335345320052735

OPENEYE_Name ~{N},~{N}-dimethyl-4-[16-(3-phenylpropyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaen-4-yl]aniline

SMILES c1ccc(cc1)CCCn2c3ccccc3c4c2c5c[n+](cn5cc4)c6ccc(cc6)N(C)C

Canonical_SMILES CN(c1ccc(cc1)n1cn2c(c1)c1c(cc2)c2c(n1CCCc1ccccc1)cccc2)C

InChI 1/C30H29N4/c1-31(2)24-14-16-25(17-15-24)33-21-29-30-27(18-20-32(29)22-33)26-12-6-7-13-28(26)34(30)19-8-11-23-9-4-3-5-10-23/h3-7,9-10,12-18,20-22H,8,11,19H2,1-2H3/q+1

InChI_3D 1S/C30H29N4/c1-31(2)24-14-16-25(17-15-24)33-21-29-30-27(18-20-32(29)22-33)26-12-6-7-13-28(26)34(30)19-8-11-23-9-4-3-5-10-23/h3-7,9-10,12-18,20-22H,8,11,19H2,1-2H3

AuxInfo 1/0/N:26,27,1,3,4,2,5,29,7,8,28,6,9,12,13,10,11,24,30,25,14,15,18,21,20,16,17,19,22,23,34,31,33,32/E:(1,2)(4,5)(9,10)(14,15)(16,17)/CRV:33+1/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d10;s11;;;d6;s16;d7s8;d9s16;s10d11;s12d13;d14;d17s22;s17;d24;;;s18;s28;s29;s15s22s25;s19s23s30;s14d15s20;s21s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;-2.1473,8.0845,0;-.8675,.4975,0;.8675,.4975,0;-2.4563,7.1334,0;-1.1691,8.2924,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7872,6.3903,0;3.7977,4.0855,0;4.9586,5.3748,0;4.5447,3.4128,0;5.7056,4.7022,0;2.2872,5.5242,0;3.3698,6.7267,0;-.5,7.5492,0;.5,7.5492,0;0,2.0104,0;-.809,6.5982,0;4.0085,5.063,0;5.5025,3.7178,0;1.7872,6.3903,0;.809,6.5982,0;1.1691,8.2924,0;2.1473,8.0845,0;6.0377,2.0705,0;7.1967,3.3577,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;2.4563,7.1334,0;0,6.0104,0;3.2653,5.7322,0;6.2456,3.0487,0;0,-.5,0;-2.4818,8.456,0;-1.3001,.2469,0;1.3001,.2469,0;-2.9454,7.0295,0;-1.0146,8.7679,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9417,5.9147,0;3.3219,3.9316,0;5.0619,5.864,0;4.4393,2.9241,0;6.1807,4.8581,0;2.0838,5.0675,0;3.8029,6.9767,0;1.0146,8.7679,0;2.4818,8.456,0;5.5486,2.1745,0;6.5268,1.9666,0;5.9337,1.5815,0;7.3512,2.8822,0;7.0422,3.8332,0;7.6722,3.5122,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;

Duplicates CHEMBL5196328_m2_t0;CHEMBL5196328_m2_t1;CHEMBL5222169_t0;CHEMBL5222169_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196328_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196328_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196328_m2_t0.sdf

Formula	C₃₀H₂₉N₄
MW	445.59
InChIKey	IVACPYAHIOLFNO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.16
logP	6.8178
PSA	17.51
MR	143.703
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	269.45803
PM7_Total_Energy_ev	-4813.36982
PM7_Electronic_Energy_ev	-47177.82975
PM7_Dipole_Debye	6.48962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.773
PM7_LUMO_Energy_ev	-3.946
PM7_COSMO_Area_square_ang	450.97
PM7_COSMO_Volue_cubic_ang	560.86
PM7_Electron_Affinity_ev	3.946
PM7_Ionization_Energy_ev	10.773
PM7_Energy_Gap_ev	6.827
PM7_Global_Hardness_ev	3.4135
PM7_Global_Softness_ev	0.29295444558371175
PM7_Chemical_Potential_ev	-7.3595
PM7_Electronigativity_ev	7.3595
PM7_Back_Donation_Energy_ev	-0.853375
PM7_Electrophilicity_ev	7.9335345320052735
OPENEYE_Name	~{N},~{N}-dimethyl-4-[16-(3-phenylpropyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaen-4-yl]aniline
SMILES	c1ccc(cc1)CCCn2c3ccccc3c4c2c5c[n+](cn5cc4)c6ccc(cc6)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)n1cn2c(c1)c1c(cc2)c2c(n1CCCc1ccccc1)cccc2)C
InChI	1/C30H29N4/c1-31(2)24-14-16-25(17-15-24)33-21-29-30-27(18-20-32(29)22-33)26-12-6-7-13-28(26)34(30)19-8-11-23-9-4-3-5-10-23/h3-7,9-10,12-18,20-22H,8,11,19H2,1-2H3/q+1
InChI_3D	1S/C30H29N4/c1-31(2)24-14-16-25(17-15-24)33-21-29-30-27(18-20-32(29)22-33)26-12-6-7-13-28(26)34(30)19-8-11-23-9-4-3-5-10-23/h3-7,9-10,12-18,20-22H,8,11,19H2,1-2H3
AuxInfo	1/0/N:26,27,1,3,4,2,5,29,7,8,28,6,9,12,13,10,11,24,30,25,14,15,18,21,20,16,17,19,22,23,34,31,33,32/E:(1,2)(4,5)(9,10)(14,15)(16,17)/CRV:33+1/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d10;s11;;;d6;s16;d7s8;d9s16;s10d11;s12d13;d14;d17s22;s17;d24;;;s18;s28;s29;s15s22s25;s19s23s30;s14d15s20;s21s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;-2.1473,8.0845,0;-.8675,.4975,0;.8675,.4975,0;-2.4563,7.1334,0;-1.1691,8.2924,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7872,6.3903,0;3.7977,4.0855,0;4.9586,5.3748,0;4.5447,3.4128,0;5.7056,4.7022,0;2.2872,5.5242,0;3.3698,6.7267,0;-.5,7.5492,0;.5,7.5492,0;0,2.0104,0;-.809,6.5982,0;4.0085,5.063,0;5.5025,3.7178,0;1.7872,6.3903,0;.809,6.5982,0;1.1691,8.2924,0;2.1473,8.0845,0;6.0377,2.0705,0;7.1967,3.3577,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;2.4563,7.1334,0;0,6.0104,0;3.2653,5.7322,0;6.2456,3.0487,0;0,-.5,0;-2.4818,8.456,0;-1.3001,.2469,0;1.3001,.2469,0;-2.9454,7.0295,0;-1.0146,8.7679,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9417,5.9147,0;3.3219,3.9316,0;5.0619,5.864,0;4.4393,2.9241,0;6.1807,4.8581,0;2.0838,5.0675,0;3.8029,6.9767,0;1.0146,8.7679,0;2.4818,8.456,0;5.5486,2.1745,0;6.5268,1.9666,0;5.9337,1.5815,0;7.3512,2.8822,0;7.0422,3.8332,0;7.6722,3.5122,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;
Duplicates	CHEMBL5196328_m2_t0;CHEMBL5196328_m2_t1;CHEMBL5222169_t0;CHEMBL5222169_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196328_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196328_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196328_m2_t0.sdf