CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112117_m2_t0 (13255)

Formula C₂₄H₃₀N₃O₄

MW 424.52

InChIKey NRFHAMMRDIPQKX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 5.5782

PSA 80.89

MR 124.663

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.59542

PM7_Total_Energy_ev -5082.93138

PM7_Electronic_Energy_ev -45971.4391

PM7_Dipole_Debye 8.67593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.084

PM7_LUMO_Energy_ev -4.127

PM7_COSMO_Area_square_ang 433.34

PM7_COSMO_Volue_cubic_ang 549.87

PM7_Electron_Affinity_ev 4.127

PM7_Ionization_Energy_ev 11.084

PM7_Energy_Gap_ev 6.957

PM7_Global_Hardness_ev 3.4785

PM7_Global_Softness_ev 0.2874802357337933

PM7_Chemical_Potential_ev -7.6055

PM7_Electronigativity_ev 7.6055

PM7_Back_Donation_Energy_ev -0.869625

PM7_Electrophilicity_ev 8.314450229984189

OPENEYE_Name trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]ammonium

SMILES c1cc(cc(c1)[N+](C)(C)C)C(=O)OCCCCCCn2ccc3c2ccc(c3)[N+](=O)[O-]

Canonical_SMILES O=C(c1cccc(c1)[N+](C)(C)C)OCCCCCCn1ccc2c1ccc(c2)[N](=O)O

InChI 1/C24H30N3O4/c1-27(2,3)22-10-8-9-20(18-22)24(28)31-16-7-5-4-6-14-25-15-13-19-17-21(26(29)30)11-12-23(19)25/h8-13,15,17-18H,4-7,14,16H2,1-3H3/q+1

InChI_3D 1S/C24H31N3O4/c1-27(2,3)22-10-8-9-20(18-22)24(28)31-16-7-5-4-6-14-25-15-13-19-17-21(26(29)30)11-12-23(19)25/h8-13,15,17-18H,4-7,14,16H2,1-3H3,(H,29,30)/q+1

AuxInfo 1/0/N:16,17,18,19,20,21,22,1,2,5,4,3,6,23,9,24,7,8,10,11,13,14,12,15,25,26,27,29,28,30,31/E:(1,2,3)(29,30)/CRV:26.5,27+1/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNN+N+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d6;s6s7;s2d8;s3d10;s4d7;d5s8;s11;;;;;s19;s19;s20;s21;s22;s9s12s23;s13;s14s16s17s18;s26;d15;d26;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.1335,11.3651,0;3.8286,10.4126,0;.868,1.5138,0;0,1.0058,0;5.1164,11.5755,0;2.6938,-.3125,0;.868,-.4978,0;5.4796,9.8789,0;3.2858,.5023,0;1.736,-.0012,0;4.4967,9.6685,0;1.736,1.0058,0;;5.7945,10.8335,0;4.1877,8.7175,0;6.563,12.0207,0;6.9817,10.065,0;7.7502,11.2522,0;3.6208,4.1701,0;3.9298,5.1211,0;3.3118,3.219,0;4.2388,6.0722,0;3.0028,2.268,0;4.5478,7.0233,0;2.6938,1.3169,0;-.8653,-.5013,0;6.7723,11.0429,0;-.8639,-1.5013,0;3.2096,8.5095,0;-1.732,-.0025,0;4.8568,7.9743,0;3.7979,11.7357,0;3.3397,10.308,0;.868,2.0138,0;-.4337,1.2545,0;5.2688,12.0517,0;2.8483,-.788,0;.8677,-.9978,0;5.8136,9.5069,0;3.7858,.5023,0;7.0519,12.1254,0;6.0741,11.916,0;6.4583,12.5096,0;7.4706,10.1697,0;6.4927,9.9603,0;7.0863,9.5761,0;7.6455,11.7411,0;7.8548,10.7633,0;8.2391,11.3569,0;4.0963,4.0156,0;3.1453,4.3246,0;3.4543,5.2756,0;4.4054,4.9666,0;3.7873,3.0645,0;2.8363,3.3735,0;3.7633,6.2267,0;4.7144,5.9177,0;3.4783,2.1135,0;2.5273,2.4225,0;4.0723,7.1778,0;5.0234,6.8688,0;

Duplicates CHEMBL112117_m2_t0;CHEMBL112117_m2_t1;CHEMBL1180043_t0;CHEMBL1180043_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112117_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112117_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112117_m2_t0.sdf

Formula	C₂₄H₃₀N₃O₄
MW	424.52
InChIKey	NRFHAMMRDIPQKX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	5.5782
PSA	80.89
MR	124.663
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.59542
PM7_Total_Energy_ev	-5082.93138
PM7_Electronic_Energy_ev	-45971.4391
PM7_Dipole_Debye	8.67593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.084
PM7_LUMO_Energy_ev	-4.127
PM7_COSMO_Area_square_ang	433.34
PM7_COSMO_Volue_cubic_ang	549.87
PM7_Electron_Affinity_ev	4.127
PM7_Ionization_Energy_ev	11.084
PM7_Energy_Gap_ev	6.957
PM7_Global_Hardness_ev	3.4785
PM7_Global_Softness_ev	0.2874802357337933
PM7_Chemical_Potential_ev	-7.6055
PM7_Electronigativity_ev	7.6055
PM7_Back_Donation_Energy_ev	-0.869625
PM7_Electrophilicity_ev	8.314450229984189
OPENEYE_Name	trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]ammonium
SMILES	c1cc(cc(c1)[N+](C)(C)C)C(=O)OCCCCCCn2ccc3c2ccc(c3)[N+](=O)[O-]
Canonical_SMILES	O=C(c1cccc(c1)[N+](C)(C)C)OCCCCCCn1ccc2c1ccc(c2)[N](=O)O
InChI	1/C24H30N3O4/c1-27(2,3)22-10-8-9-20(18-22)24(28)31-16-7-5-4-6-14-25-15-13-19-17-21(26(29)30)11-12-23(19)25/h8-13,15,17-18H,4-7,14,16H2,1-3H3/q+1
InChI_3D	1S/C24H31N3O4/c1-27(2,3)22-10-8-9-20(18-22)24(28)31-16-7-5-4-6-14-25-15-13-19-17-21(26(29)30)11-12-23(19)25/h8-13,15,17-18H,4-7,14,16H2,1-3H3,(H,29,30)/q+1
AuxInfo	1/0/N:16,17,18,19,20,21,22,1,2,5,4,3,6,23,9,24,7,8,10,11,13,14,12,15,25,26,27,29,28,30,31/E:(1,2,3)(29,30)/CRV:26.5,27+1/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNN+N+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d6;s6s7;s2d8;s3d10;s4d7;d5s8;s11;;;;;s19;s19;s20;s21;s22;s9s12s23;s13;s14s16s17s18;s26;d15;d26;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.1335,11.3651,0;3.8286,10.4126,0;.868,1.5138,0;0,1.0058,0;5.1164,11.5755,0;2.6938,-.3125,0;.868,-.4978,0;5.4796,9.8789,0;3.2858,.5023,0;1.736,-.0012,0;4.4967,9.6685,0;1.736,1.0058,0;;5.7945,10.8335,0;4.1877,8.7175,0;6.563,12.0207,0;6.9817,10.065,0;7.7502,11.2522,0;3.6208,4.1701,0;3.9298,5.1211,0;3.3118,3.219,0;4.2388,6.0722,0;3.0028,2.268,0;4.5478,7.0233,0;2.6938,1.3169,0;-.8653,-.5013,0;6.7723,11.0429,0;-.8639,-1.5013,0;3.2096,8.5095,0;-1.732,-.0025,0;4.8568,7.9743,0;3.7979,11.7357,0;3.3397,10.308,0;.868,2.0138,0;-.4337,1.2545,0;5.2688,12.0517,0;2.8483,-.788,0;.8677,-.9978,0;5.8136,9.5069,0;3.7858,.5023,0;7.0519,12.1254,0;6.0741,11.916,0;6.4583,12.5096,0;7.4706,10.1697,0;6.4927,9.9603,0;7.0863,9.5761,0;7.6455,11.7411,0;7.8548,10.7633,0;8.2391,11.3569,0;4.0963,4.0156,0;3.1453,4.3246,0;3.4543,5.2756,0;4.4054,4.9666,0;3.7873,3.0645,0;2.8363,3.3735,0;3.7633,6.2267,0;4.7144,5.9177,0;3.4783,2.1135,0;2.5273,2.4225,0;4.0723,7.1778,0;5.0234,6.8688,0;
Duplicates	CHEMBL112117_m2_t0;CHEMBL112117_m2_t1;CHEMBL1180043_t0;CHEMBL1180043_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112117_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112117_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112117_m2_t0.sdf