CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100018_s0_p0_t1 (19)

Formula C₂₃H₃₀N₃

MW 348.51

InChIKey LLNAYFLFNYWRLQ-KIQXFXNGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 6.0329

PSA 47.91

MR 116.216

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.2544

PM7_Total_Energy_ev -3782.85588

PM7_Electronic_Energy_ev -35522.03837

PM7_Dipole_Debye 7.42918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.384

PM7_LUMO_Energy_ev -4.106

PM7_COSMO_Area_square_ang 377.58

PM7_COSMO_Volue_cubic_ang 453.8

PM7_Electron_Affinity_ev 4.106

PM7_Ionization_Energy_ev 10.384

PM7_Energy_Gap_ev 6.278

PM7_Global_Hardness_ev 3.139

PM7_Global_Softness_ev 0.31857279388340237

PM7_Chemical_Potential_ev -7.245

PM7_Electronigativity_ev 7.245

PM7_Back_Donation_Energy_ev -0.78475

PM7_Electrophilicity_ev 8.36094695762982

OPENEYE_Name (~{Z})-[(6~{a}~{S},8~{S},12~{b}~{S})-6~{a},8-dimethyl-9-(methylamino)-5,7,8,12~{b}-tetrahydrobenzo[k]phenanthridin-6-ylidene]-propyl-ammonium

SMILES c1ccc2c(c1)C3c4cccc(c4C(CC3(C(=[NH+]CCC)N2)C)C)NC

Canonical_SMILES CCC/[NH]=C/1Nc2ccccc2[C@H]2[C@]1(C)C[C@H](C)c1c2cccc1NC

InChI 1/C23H29N3/c1-5-13-25-22-23(3)14-15(2)20-17(10-8-12-19(20)24-4)21(23)16-9-6-7-11-18(16)26-22/h6-12,15,21,24H,5,13-14H2,1-4H3,(H,25,26)/p+1/fC23H30N3/h25-26H/q+1

InChI_3D 1S/C23H30N3/c1-5-13-25-22-23(3)14-15(2)20-17(10-8-12-19(20)24-4)21(23)16-9-6-7-11-18(16)26-22/h6-12,15,21,24-26H,5,13-14H2,1-4H3/b25-22-/t15-,21+,23-/m0/s1

AuxInfo 1/1/N:20,18,19,21,22,1,2,3,4,5,6,7,23,14,16,9,8,11,12,10,15,13,17,25,26,24/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;s5;d4;d8;d6s9;d7s10;;;s8s9;s10s14;s13s14s15;s16;s17;;;s20;s22;s11s13;s12s21;w13s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;/rC:.8683,-.5073,0;;4.3509,-.5445,0;1.7444,-.0096,0;3.4799,-.0271,0;.0079,1.0047,0;5.2339,-.0461,0;3.4895,.9812,0;1.7447,.9932,0;4.3726,1.4797,0;.8764,1.5003,0;5.2458,.9699,0;1.7549,3.0153,0;3.5038,3.0065,0;2.6227,1.4899,0;4.3784,2.4923,0;2.6287,2.5026,0;4.9887,4.1324,0;1.7595,2.0082,0;-.8341,5.5247,0;6.9778,.9556,0;.0301,5.0216,0;.8943,4.5184,0;.8816,2.5114,0;6.1159,1.4627,0;1.7585,4.0153,0;.8653,-1.0073,0;-.4346,-.2472,0;4.3454,-1.0445,0;2.1765,-.2612,0;3.0442,-.2723,0;-.4235,1.2575,0;5.6642,-.3007,0;3.1837,3.3906,0;3.8274,3.3877,0;3.0573,1.7371,0;4.8702,2.4023,0;5.4573,3.958,0;4.5201,4.3068,0;5.1631,4.601,0;2.0066,1.5736,0;1.5123,2.4428,0;1.3248,1.761,0;-1.0856,5.0926,0;-.5825,5.9568,0;-1.2662,5.7763,0;6.7242,.5246,0;7.2314,1.3865,0;7.4087,.702,0;.2817,5.4537,0;-.2214,4.5895,0;1.1459,4.9505,0;.6428,4.0863,0;.4493,2.7626,0;6.1201,1.9627,0;2.1925,4.2637,0;

Duplicates CHEMBL100018_s0_p0_t1;CHEMBL100018_s0_p7_t0;CHEMBL100018_s0_p7_t1;CHEMBL1794830_m1_s0_p0_t1;CHEMBL1794830_m1_s0_p7_t0;CHEMBL1794830_m1_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100018_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100018_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100018_s0_p0_t1.sdf

Formula	C₂₃H₃₀N₃
MW	348.51
InChIKey	LLNAYFLFNYWRLQ-KIQXFXNGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	6.0329
PSA	47.91
MR	116.216
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.2544
PM7_Total_Energy_ev	-3782.85588
PM7_Electronic_Energy_ev	-35522.03837
PM7_Dipole_Debye	7.42918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.384
PM7_LUMO_Energy_ev	-4.106
PM7_COSMO_Area_square_ang	377.58
PM7_COSMO_Volue_cubic_ang	453.8
PM7_Electron_Affinity_ev	4.106
PM7_Ionization_Energy_ev	10.384
PM7_Energy_Gap_ev	6.278
PM7_Global_Hardness_ev	3.139
PM7_Global_Softness_ev	0.31857279388340237
PM7_Chemical_Potential_ev	-7.245
PM7_Electronigativity_ev	7.245
PM7_Back_Donation_Energy_ev	-0.78475
PM7_Electrophilicity_ev	8.36094695762982
OPENEYE_Name	(~{Z})-[(6~{a}~{S},8~{S},12~{b}~{S})-6~{a},8-dimethyl-9-(methylamino)-5,7,8,12~{b}-tetrahydrobenzo[k]phenanthridin-6-ylidene]-propyl-ammonium
SMILES	c1ccc2c(c1)C3c4cccc(c4C(CC3(C(=[NH+]CCC)N2)C)C)NC
Canonical_SMILES	CCC/[NH]=C/1Nc2ccccc2[C@H]2[C@]1(C)C[C@H](C)c1c2cccc1NC
InChI	1/C23H29N3/c1-5-13-25-22-23(3)14-15(2)20-17(10-8-12-19(20)24-4)21(23)16-9-6-7-11-18(16)26-22/h6-12,15,21,24H,5,13-14H2,1-4H3,(H,25,26)/p+1/fC23H30N3/h25-26H/q+1
InChI_3D	1S/C23H30N3/c1-5-13-25-22-23(3)14-15(2)20-17(10-8-12-19(20)24-4)21(23)16-9-6-7-11-18(16)26-22/h6-12,15,21,24-26H,5,13-14H2,1-4H3/b25-22-/t15-,21+,23-/m0/s1
AuxInfo	1/1/N:20,18,19,21,22,1,2,3,4,5,6,7,23,14,16,9,8,11,12,10,15,13,17,25,26,24/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;s5;d4;d8;d6s9;d7s10;;;s8s9;s10s14;s13s14s15;s16;s17;;;s20;s22;s11s13;s12s21;w13s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;/rC:.8683,-.5073,0;;4.3509,-.5445,0;1.7444,-.0096,0;3.4799,-.0271,0;.0079,1.0047,0;5.2339,-.0461,0;3.4895,.9812,0;1.7447,.9932,0;4.3726,1.4797,0;.8764,1.5003,0;5.2458,.9699,0;1.7549,3.0153,0;3.5038,3.0065,0;2.6227,1.4899,0;4.3784,2.4923,0;2.6287,2.5026,0;4.9887,4.1324,0;1.7595,2.0082,0;-.8341,5.5247,0;6.9778,.9556,0;.0301,5.0216,0;.8943,4.5184,0;.8816,2.5114,0;6.1159,1.4627,0;1.7585,4.0153,0;.8653,-1.0073,0;-.4346,-.2472,0;4.3454,-1.0445,0;2.1765,-.2612,0;3.0442,-.2723,0;-.4235,1.2575,0;5.6642,-.3007,0;3.1837,3.3906,0;3.8274,3.3877,0;3.0573,1.7371,0;4.8702,2.4023,0;5.4573,3.958,0;4.5201,4.3068,0;5.1631,4.601,0;2.0066,1.5736,0;1.5123,2.4428,0;1.3248,1.761,0;-1.0856,5.0926,0;-.5825,5.9568,0;-1.2662,5.7763,0;6.7242,.5246,0;7.2314,1.3865,0;7.4087,.702,0;.2817,5.4537,0;-.2214,4.5895,0;1.1459,4.9505,0;.6428,4.0863,0;.4493,2.7626,0;6.1201,1.9627,0;2.1925,4.2637,0;
Duplicates	CHEMBL100018_s0_p0_t1;CHEMBL100018_s0_p7_t0;CHEMBL100018_s0_p7_t1;CHEMBL1794830_m1_s0_p0_t1;CHEMBL1794830_m1_s0_p7_t0;CHEMBL1794830_m1_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100018_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100018_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100018_s0_p0_t1.sdf