CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100084_p7 (86)

Formula C₂₄H₂₁N₄O₂

MW 397.46

InChIKey WGLDKILPHLGLGQ-FNCRZXGUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.6752

PSA 72.64

MR 125.283

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.16602

PM7_Total_Energy_ev -4558.23329

PM7_Electronic_Energy_ev -41597.2483

PM7_Dipole_Debye 14.9153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.646

PM7_LUMO_Energy_ev -3.938

PM7_COSMO_Area_square_ang 367.93

PM7_COSMO_Volue_cubic_ang 462.68

PM7_Electron_Affinity_ev 3.938

PM7_Ionization_Energy_ev 10.646

PM7_Energy_Gap_ev 6.708

PM7_Global_Hardness_ev 3.354

PM7_Global_Softness_ev 0.2981514609421586

PM7_Chemical_Potential_ev -7.292

PM7_Electronigativity_ev 7.292

PM7_Back_Donation_Energy_ev -0.8385

PM7_Electrophilicity_ev 7.9268431723315445

OPENEYE_Name 3-(1-methylindol-3-yl)-4-(1,2,3,4-tetrahydropyrazino[1,2-a]indol-2-ium-10-yl)pyrrole-2,5-dione

SMILES c1ccc2c(c1)c(cn2C)C3=C(C(=O)NC3=O)c4c5ccccc5n6c4C[NH2+]CC6

Canonical_SMILES O=C1NC(=O)C(=C1c1cn(c2c1cccc2)C)c1c2ccccc2n2c1C[NH2+]CC2

InChI 1/C24H20N4O2/c1-27-13-16(14-6-2-4-8-17(14)27)21-22(24(30)26-23(21)29)20-15-7-3-5-9-18(15)28-11-10-25-12-19(20)28/h2-9,13,25H,10-12H2,1H3,(H,26,29,30)/p+1/fC24H21N4O2/h25-26H/q+1

InChI_3D 1S/C24H20N4O2/c1-27-13-16(14-6-2-4-8-17(14)27)21-22(24(30)26-23(21)29)20-15-7-3-5-9-18(15)28-11-10-25-12-19(20)28/h2-9,13,25H,10-12H2,1H3,(H,26,29,30)/p+1

AuxInfo 1/1/N:24,1,2,3,4,5,6,7,8,23,22,21,9,10,11,12,14,15,16,13,17,18,19,20,28,27,25,26,29,30/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;d9s10;s11;d7s10;d8s11;d13;s12;s13d17;s17;s18;s16;;s22;;s9s14s24;s15s16s22;s19s20;s21s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s24;s27;s28;s28;/rC:-1.8499,4.9091,0;;-2.6628,4.3169,0;.3065,-.9587,0;-.9364,4.5006,0;.6786,.7423,0;-2.5624,3.3162,0;1.2916,-1.175,0;-.3213,1.9574,0;-.8268,3.5066,0;1.6566,.5296,0;-.0112,2.9157,0;2.4666,1.122,0;-1.6407,2.9137,0;1.9631,-.4291,0;3.2835,.528,0;1.6524,3.4586,0;2.4642,2.872,0;1.9615,4.4096,0;3.2744,3.4608,0;4.2719,.7349,0;3.631,-1.1862,0;4.6229,-.9863,0;-1.9151,1.1466,0;-1.3283,1.9563,0;2.9631,-.4326,0;2.9618,4.4156,0;4.9434,-.0258,0;1.3713,5.2168,0;4.2258,3.153,0;-1.902,5.4063,0;-.4884,.107,0;-3.1193,4.521,0;-.0302,-1.3284,0;-.5324,4.7952,0;.527,1.2188,0;-2.9665,3.0218,0;1.4445,-1.651,0;-.0269,1.5533,0;4.0871,1.1995,0;4.6979,.9966,0;3.8138,-1.6516,0;3.2047,-1.4474,0;5.1174,-1.0602,0;4.6355,-1.4861,0;-1.5102,.8532,0;-2.3199,1.44,0;-2.2085,.7417,0;3.2541,4.8213,0;5.2548,.3654,0;5.3829,-.2643,0;

Duplicates CHEMBL100084_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100084_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100084_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100084_p7.sdf

Formula	C₂₄H₂₁N₄O₂
MW	397.46
InChIKey	WGLDKILPHLGLGQ-FNCRZXGUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.6752
PSA	72.64
MR	125.283
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.16602
PM7_Total_Energy_ev	-4558.23329
PM7_Electronic_Energy_ev	-41597.2483
PM7_Dipole_Debye	14.9153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.646
PM7_LUMO_Energy_ev	-3.938
PM7_COSMO_Area_square_ang	367.93
PM7_COSMO_Volue_cubic_ang	462.68
PM7_Electron_Affinity_ev	3.938
PM7_Ionization_Energy_ev	10.646
PM7_Energy_Gap_ev	6.708
PM7_Global_Hardness_ev	3.354
PM7_Global_Softness_ev	0.2981514609421586
PM7_Chemical_Potential_ev	-7.292
PM7_Electronigativity_ev	7.292
PM7_Back_Donation_Energy_ev	-0.8385
PM7_Electrophilicity_ev	7.9268431723315445
OPENEYE_Name	3-(1-methylindol-3-yl)-4-(1,2,3,4-tetrahydropyrazino[1,2-a]indol-2-ium-10-yl)pyrrole-2,5-dione
SMILES	c1ccc2c(c1)c(cn2C)C3=C(C(=O)NC3=O)c4c5ccccc5n6c4C[NH2+]CC6
Canonical_SMILES	O=C1NC(=O)C(=C1c1cn(c2c1cccc2)C)c1c2ccccc2n2c1C[NH2+]CC2
InChI	1/C24H20N4O2/c1-27-13-16(14-6-2-4-8-17(14)27)21-22(24(30)26-23(21)29)20-15-7-3-5-9-18(15)28-11-10-25-12-19(20)28/h2-9,13,25H,10-12H2,1H3,(H,26,29,30)/p+1/fC24H21N4O2/h25-26H/q+1
InChI_3D	1S/C24H20N4O2/c1-27-13-16(14-6-2-4-8-17(14)27)21-22(24(30)26-23(21)29)20-15-7-3-5-9-18(15)28-11-10-25-12-19(20)28/h2-9,13,25H,10-12H2,1H3,(H,26,29,30)/p+1
AuxInfo	1/1/N:24,1,2,3,4,5,6,7,8,23,22,21,9,10,11,12,14,15,16,13,17,18,19,20,28,27,25,26,29,30/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;d9s10;s11;d7s10;d8s11;d13;s12;s13d17;s17;s18;s16;;s22;;s9s14s24;s15s16s22;s19s20;s21s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s24;s27;s28;s28;/rC:-1.8499,4.9091,0;;-2.6628,4.3169,0;.3065,-.9587,0;-.9364,4.5006,0;.6786,.7423,0;-2.5624,3.3162,0;1.2916,-1.175,0;-.3213,1.9574,0;-.8268,3.5066,0;1.6566,.5296,0;-.0112,2.9157,0;2.4666,1.122,0;-1.6407,2.9137,0;1.9631,-.4291,0;3.2835,.528,0;1.6524,3.4586,0;2.4642,2.872,0;1.9615,4.4096,0;3.2744,3.4608,0;4.2719,.7349,0;3.631,-1.1862,0;4.6229,-.9863,0;-1.9151,1.1466,0;-1.3283,1.9563,0;2.9631,-.4326,0;2.9618,4.4156,0;4.9434,-.0258,0;1.3713,5.2168,0;4.2258,3.153,0;-1.902,5.4063,0;-.4884,.107,0;-3.1193,4.521,0;-.0302,-1.3284,0;-.5324,4.7952,0;.527,1.2188,0;-2.9665,3.0218,0;1.4445,-1.651,0;-.0269,1.5533,0;4.0871,1.1995,0;4.6979,.9966,0;3.8138,-1.6516,0;3.2047,-1.4474,0;5.1174,-1.0602,0;4.6355,-1.4861,0;-1.5102,.8532,0;-2.3199,1.44,0;-2.2085,.7417,0;3.2541,4.8213,0;5.2548,.3654,0;5.3829,-.2643,0;
Duplicates	CHEMBL100084_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100084_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100084_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100084_p7.sdf