CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101958_s0_p0_t1 (2108)

Formula C₂₃H₃₀N₃O

MW 364.51

InChIKey LHXZFCRPCPKMHH-VJRPZBCCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 5.0053

PSA 68.14

MR 117.378

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.67446

PM7_Total_Energy_ev -4077.69656

PM7_Electronic_Energy_ev -37588.66626

PM7_Dipole_Debye 6.60205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.417

PM7_LUMO_Energy_ev -4.261

PM7_COSMO_Area_square_ang 388.88

PM7_COSMO_Volue_cubic_ang 463.37

PM7_Electron_Affinity_ev 4.261

PM7_Ionization_Energy_ev 10.417

PM7_Energy_Gap_ev 6.156

PM7_Global_Hardness_ev 3.078

PM7_Global_Softness_ev 0.3248862897985705

PM7_Chemical_Potential_ev -7.339

PM7_Electronigativity_ev 7.339

PM7_Back_Donation_Energy_ev -0.7695

PM7_Electrophilicity_ev 8.749337394411956

OPENEYE_Name (~{Z})-[(6~{a}~{R},8~{S},12~{b}~{S})-6~{a},8-dimethyl-9-(methylamino)-5,7,8,12~{b}-tetrahydrobenzo[k]phenanthridin-6-ylidene]-(3-hydroxypropyl)ammonium

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

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

InChI 1/C23H29N3O/c1-15-14-23(2)21(17-9-6-11-19(24-3)20(15)17)16-8-4-5-10-18(16)26-22(23)25-12-7-13-27/h4-6,8-11,15,21,24,27H,7,12-14H2,1-3H3,(H,25,26)/p+1/fC23H30N3O/h25-26H/q+1

InChI_3D 1S/C23H30N3O/c1-15-14-23(2)21(17-9-6-11-19(24-3)20(15)17)16-8-4-5-10-18(16)26-22(23)25-12-7-13-27/h4-6,8-11,15,21,24-27H,7,12-14H2,1-3H3/b25-22-/t15-,21+,23+/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,21,4,5,6,7,22,23,14,16,9,8,11,12,10,15,13,17,25,26,24,27/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;s5;d4;d8;d6s9;d7s10;;;s8s9;s10s14;s13s14s15;s16;s17;;;s21;s21;s11s13;s12s20;w13s22;s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;/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;6.9778,.9556,0;.0301,5.0216,0;.8943,4.5184,0;-.8341,5.5247,0;.8816,2.5114,0;6.1159,1.4627,0;1.7585,4.0153,0;-1.6983,6.0279,0;.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;6.7242,.5246,0;7.2314,1.3865,0;7.4087,.702,0;-.2214,4.5895,0;.2817,5.4537,0;1.1459,4.9505,0;.6428,4.0863,0;-1.0856,5.0926,0;-.5825,5.9568,0;.4493,2.7626,0;6.1201,1.9627,0;2.1925,4.2637,0;-2.1322,5.7795,0;

Duplicates CHEMBL101958_s0_p0_t1;CHEMBL101958_s0_p7_t0;CHEMBL101958_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101958_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101958_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101958_s0_p0_t1.sdf

Formula	C₂₃H₃₀N₃O
MW	364.51
InChIKey	LHXZFCRPCPKMHH-VJRPZBCCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	5.0053
PSA	68.14
MR	117.378
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.67446
PM7_Total_Energy_ev	-4077.69656
PM7_Electronic_Energy_ev	-37588.66626
PM7_Dipole_Debye	6.60205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.417
PM7_LUMO_Energy_ev	-4.261
PM7_COSMO_Area_square_ang	388.88
PM7_COSMO_Volue_cubic_ang	463.37
PM7_Electron_Affinity_ev	4.261
PM7_Ionization_Energy_ev	10.417
PM7_Energy_Gap_ev	6.156
PM7_Global_Hardness_ev	3.078
PM7_Global_Softness_ev	0.3248862897985705
PM7_Chemical_Potential_ev	-7.339
PM7_Electronigativity_ev	7.339
PM7_Back_Donation_Energy_ev	-0.7695
PM7_Electrophilicity_ev	8.749337394411956
OPENEYE_Name	(~{Z})-[(6~{a}~{R},8~{S},12~{b}~{S})-6~{a},8-dimethyl-9-(methylamino)-5,7,8,12~{b}-tetrahydrobenzo[k]phenanthridin-6-ylidene]-(3-hydroxypropyl)ammonium
SMILES	c1ccc2c(c1)C3c4cccc(c4C(CC3(C(=[NH+]CCCO)N2)C)C)NC
Canonical_SMILES	OCCC/[NH]=C/1Nc2ccccc2[C@H]2[C@@]1(C)C[C@H](C)c1c2cccc1NC
InChI	1/C23H29N3O/c1-15-14-23(2)21(17-9-6-11-19(24-3)20(15)17)16-8-4-5-10-18(16)26-22(23)25-12-7-13-27/h4-6,8-11,15,21,24,27H,7,12-14H2,1-3H3,(H,25,26)/p+1/fC23H30N3O/h25-26H/q+1
InChI_3D	1S/C23H30N3O/c1-15-14-23(2)21(17-9-6-11-19(24-3)20(15)17)16-8-4-5-10-18(16)26-22(23)25-12-7-13-27/h4-6,8-11,15,21,24-27H,7,12-14H2,1-3H3/b25-22-/t15-,21+,23+/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,21,4,5,6,7,22,23,14,16,9,8,11,12,10,15,13,17,25,26,24,27/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;s5;d4;d8;d6s9;d7s10;;;s8s9;s10s14;s13s14s15;s16;s17;;;s21;s21;s11s13;s12s20;w13s22;s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;/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;6.9778,.9556,0;.0301,5.0216,0;.8943,4.5184,0;-.8341,5.5247,0;.8816,2.5114,0;6.1159,1.4627,0;1.7585,4.0153,0;-1.6983,6.0279,0;.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;6.7242,.5246,0;7.2314,1.3865,0;7.4087,.702,0;-.2214,4.5895,0;.2817,5.4537,0;1.1459,4.9505,0;.6428,4.0863,0;-1.0856,5.0926,0;-.5825,5.9568,0;.4493,2.7626,0;6.1201,1.9627,0;2.1925,4.2637,0;-2.1322,5.7795,0;
Duplicates	CHEMBL101958_s0_p0_t1;CHEMBL101958_s0_p7_t0;CHEMBL101958_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101958_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101958_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101958_s0_p0_t1.sdf