CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195545_m2 (2538275)

Formula C₃₀H₃₅N₂

MW 423.62

InChIKey RXPYUKCHLXBLLD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.84

logP 7.3945

PSA 7.12

MR 143.464

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.61384

PM7_Total_Energy_ev -4522.78493

PM7_Electronic_Energy_ev -41566.94714

PM7_Dipole_Debye 23.06364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev -5.092

PM7_COSMO_Area_square_ang 492.62

PM7_COSMO_Volue_cubic_ang 567.98

PM7_Electron_Affinity_ev 5.092

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 4.369

PM7_Global_Hardness_ev 2.1845

PM7_Global_Softness_ev 0.45777065690089264

PM7_Chemical_Potential_ev -7.2765

PM7_Electronigativity_ev 7.2765

PM7_Back_Donation_Energy_ev -0.546125

PM7_Electrophilicity_ev 12.118894998855573

OPENEYE_Name ~{N},~{N}-dibutyl-6-[(~{E})-2-(2-methylisoquinolin-2-ium-4-yl)vinyl]naphthalen-2-amine

SMILES c1ccc2c(c1)c[n+](cc2C=Cc3ccc4cc(ccc4c3)N(CCCC)CCCC)C

Canonical_SMILES CCCCN(c1ccc2c(c1)ccc(c2)/C=C/c1c[n+](C)cc2c1cccc2)CCCC

InChI 1/C30H35N2/c1-4-6-18-32(19-7-5-2)29-17-16-25-20-24(12-14-26(25)21-29)13-15-28-23-31(3)22-27-10-8-9-11-30(27)28/h8-17,20-23H,4-7,18-19H2,1-3H3/q+1

InChI_3D 1S/C30H35N2/c1-4-6-18-32(19-7-5-2)29-17-16-25-20-24(12-14-26(25)21-29)13-15-28-23-31(3)22-27-10-8-9-11-30(27)28/h8-17,20-23H,4-7,18-19H2,1-3H3/q+1/b15-13+

AuxInfo 1/0/N:22,23,24,25,26,27,28,1,2,3,4,7,20,5,21,6,8,29,30,9,10,11,12,17,13,14,15,18,19,16,31,32/E:(1,2)(4,5)(6,7)(18,19)/CRV:31+1/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;;;s6s9;s5s10d13;d3s11;d4s15;s7d9;d12s16;s8d10;s17;s18w20;;;;s22;s23;s25;s26;s27;s28;d11s12s24;s19s29s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:0,1.0089,0;;.8707,1.5185,0;.8707,-.4993,0;4.3222,-4.5246,0;1.708,-5.0034,0;4.3234,-3.519,0;1.6995,-6.0082,0;2.5874,-3.5067,0;3.4441,-6.019,0;2.6125,1.5125,0;3.4805,-.0073,0;2.5769,-4.5083,0;3.445,-5.0162,0;1.7414,1.0089,0;1.7371,0,0;3.456,-3.0101,0;2.6039,-.5053,0;2.5675,-6.516,0;3.4615,-2.0101,0;2.5983,-1.5053,0;5.2977,-6.8024,0;-.9167,-9.4927,0;4.3535,1.4968,0;4.7919,-7.665,0;-.0473,-8.9985,0;4.2861,-8.5277,0;.8221,-8.5044,0;3.4235,-8.0218,0;1.6914,-8.0102,0;3.4848,1.0014,0;2.5608,-7.516,0;-.4338,1.2576,0;-.4326,-.2506,0;.8707,2.0185,0;.8712,-.9993,0;4.7534,-4.7776,0;1.2768,-4.7503,0;4.7574,-3.2708,0;1.2647,-6.2552,0;2.1562,-3.2536,0;3.876,-6.2709,0;2.614,2.0125,0;3.9121,-.2597,0;3.8959,-1.7625,0;2.1639,-1.7529,0;4.8664,-6.5495,0;5.729,-7.0553,0;5.5506,-6.371,0;-.6696,-9.9274,0;-1.1637,-9.058,0;-1.3513,-9.7398,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;5.2232,-7.9179,0;4.3606,-7.4121,0;-.2944,-8.5638,0;.1998,-9.4332,0;4.0332,-8.959,0;4.7174,-8.7806,0;.575,-8.0697,0;1.0692,-8.939,0;3.1705,-8.4532,0;3.6764,-7.5905,0;1.4444,-7.5755,0;1.9385,-8.4449,0;

Duplicates CHEMBL5195545_m2;CHEMBL5222256

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195545_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195545_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195545_m2.sdf

Formula	C₃₀H₃₅N₂
MW	423.62
InChIKey	RXPYUKCHLXBLLD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.84
logP	7.3945
PSA	7.12
MR	143.464
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.61384
PM7_Total_Energy_ev	-4522.78493
PM7_Electronic_Energy_ev	-41566.94714
PM7_Dipole_Debye	23.06364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	-5.092
PM7_COSMO_Area_square_ang	492.62
PM7_COSMO_Volue_cubic_ang	567.98
PM7_Electron_Affinity_ev	5.092
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	4.369
PM7_Global_Hardness_ev	2.1845
PM7_Global_Softness_ev	0.45777065690089264
PM7_Chemical_Potential_ev	-7.2765
PM7_Electronigativity_ev	7.2765
PM7_Back_Donation_Energy_ev	-0.546125
PM7_Electrophilicity_ev	12.118894998855573
OPENEYE_Name	~{N},~{N}-dibutyl-6-[(~{E})-2-(2-methylisoquinolin-2-ium-4-yl)vinyl]naphthalen-2-amine
SMILES	c1ccc2c(c1)c[n+](cc2C=Cc3ccc4cc(ccc4c3)N(CCCC)CCCC)C
Canonical_SMILES	CCCCN(c1ccc2c(c1)ccc(c2)/C=C/c1c[n+](C)cc2c1cccc2)CCCC
InChI	1/C30H35N2/c1-4-6-18-32(19-7-5-2)29-17-16-25-20-24(12-14-26(25)21-29)13-15-28-23-31(3)22-27-10-8-9-11-30(27)28/h8-17,20-23H,4-7,18-19H2,1-3H3/q+1
InChI_3D	1S/C30H35N2/c1-4-6-18-32(19-7-5-2)29-17-16-25-20-24(12-14-26(25)21-29)13-15-28-23-31(3)22-27-10-8-9-11-30(27)28/h8-17,20-23H,4-7,18-19H2,1-3H3/q+1/b15-13+
AuxInfo	1/0/N:22,23,24,25,26,27,28,1,2,3,4,7,20,5,21,6,8,29,30,9,10,11,12,17,13,14,15,18,19,16,31,32/E:(1,2)(4,5)(6,7)(18,19)/CRV:31+1/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;;;s6s9;s5s10d13;d3s11;d4s15;s7d9;d12s16;s8d10;s17;s18w20;;;;s22;s23;s25;s26;s27;s28;d11s12s24;s19s29s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:0,1.0089,0;;.8707,1.5185,0;.8707,-.4993,0;4.3222,-4.5246,0;1.708,-5.0034,0;4.3234,-3.519,0;1.6995,-6.0082,0;2.5874,-3.5067,0;3.4441,-6.019,0;2.6125,1.5125,0;3.4805,-.0073,0;2.5769,-4.5083,0;3.445,-5.0162,0;1.7414,1.0089,0;1.7371,0,0;3.456,-3.0101,0;2.6039,-.5053,0;2.5675,-6.516,0;3.4615,-2.0101,0;2.5983,-1.5053,0;5.2977,-6.8024,0;-.9167,-9.4927,0;4.3535,1.4968,0;4.7919,-7.665,0;-.0473,-8.9985,0;4.2861,-8.5277,0;.8221,-8.5044,0;3.4235,-8.0218,0;1.6914,-8.0102,0;3.4848,1.0014,0;2.5608,-7.516,0;-.4338,1.2576,0;-.4326,-.2506,0;.8707,2.0185,0;.8712,-.9993,0;4.7534,-4.7776,0;1.2768,-4.7503,0;4.7574,-3.2708,0;1.2647,-6.2552,0;2.1562,-3.2536,0;3.876,-6.2709,0;2.614,2.0125,0;3.9121,-.2597,0;3.8959,-1.7625,0;2.1639,-1.7529,0;4.8664,-6.5495,0;5.729,-7.0553,0;5.5506,-6.371,0;-.6696,-9.9274,0;-1.1637,-9.058,0;-1.3513,-9.7398,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;5.2232,-7.9179,0;4.3606,-7.4121,0;-.2944,-8.5638,0;.1998,-9.4332,0;4.0332,-8.959,0;4.7174,-8.7806,0;.575,-8.0697,0;1.0692,-8.939,0;3.1705,-8.4532,0;3.6764,-7.5905,0;1.4444,-7.5755,0;1.9385,-8.4449,0;
Duplicates	CHEMBL5195545_m2;CHEMBL5222256
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195545_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195545_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195545_m2.sdf