CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103785_s0_p7 (3897)

Formula C₂₄H₂₉N₅O₂

MW 419.53

InChIKey NZGYNHUDRQFFFS-PAOWBOJANA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.2631

PSA 81.32

MR 126.619

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 384.35996

PM7_Total_Energy_ev -4843.44934

PM7_Electronic_Energy_ev -46437.5084

PM7_Dipole_Debye 10.83347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.339

PM7_LUMO_Energy_ev -7.997

PM7_COSMO_Area_square_ang 409.19

PM7_COSMO_Volue_cubic_ang 515.5

PM7_Electron_Affinity_ev 7.997

PM7_Ionization_Energy_ev 15.339

PM7_Energy_Gap_ev 7.342

PM7_Global_Hardness_ev 3.671

PM7_Global_Softness_ev 0.27240533914464726

PM7_Chemical_Potential_ev -11.668

PM7_Electronigativity_ev 11.668

PM7_Back_Donation_Energy_ev -0.91775

PM7_Electrophilicity_ev 18.542934350313267

OPENEYE_Name 11-[2-[[(1~{S},5~{R},9~{a}~{R})-1,2,3,4,5,6,7,8,9,9~{a}-decahydroquinolizin-5-ium-1-yl]methylamino]acetyl]pyrido[2,3-b][1,4]benzodiazepin-11-ium-6-one

SMILES c1ccc2c(c1)c(=O)nc3cccnc3[n+]2C(=O)CNCC4CCC[NH+]5C4CCCC5

Canonical_SMILES O=C(n1c2ccccc2c(=O)nc2c1nccc2)CNC[C@@H]1CCC[N@@H+]2[C@@H]1CCCC2

InChI 1/C24H28N5O2/c30-22(16-25-15-17-7-6-14-28-13-4-3-10-20(17)28)29-21-11-2-1-8-18(21)24(31)27-19-9-5-12-26-23(19)29/h1-2,5,8-9,11-12,17,20,25H,3-4,6-7,10,13-16H2/q+1/p+1/fC24H29N5O2/h28H/q+2

InChI_3D 1S/C24H28N5O2/c30-22(16-25-15-17-7-6-14-28-13-4-3-10-20(17)28)29-21-11-2-1-8-18(21)24(31)27-19-9-5-12-26-23(19)29/h1-2,5,8-9,11-12,17,20,25H,3-4,6-7,10,13-16H2/p+1/t17-,20+/m0/s1

AuxInfo 1/1/N:1,2,14,15,7,16,17,3,8,18,4,9,19,20,24,23,21,5,11,22,6,13,12,10,29,25,27,26,28,31,30/F:m/CRV:29+1/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s5;s8;s11;;;s14;;s16;s14;s15;s16;s17;s18s21;s13;s21;d9s12;s19s20s22;s10d11;s6d12s13;s23s24;d10;d13;s1;s2;s3;s4;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s29;s26;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-1.1671,-1.29,0;-1.6992,.3634,0;-1.9095,-.62,0;-5.6612,-.0428,0;-4.9235,.647,0;-5.4299,-1.0265,0;-2.3279,1.1516,0;-3.9613,.3569,0;-3.73,-.6268,0;-2.8089,-2.8082,0;-6.185,-8.6359,0;-5.5349,-9.403,0;-2.8806,-7.1572,0;-3.5312,-6.3885,0;-5.8512,-7.6904,0;-4.551,-9.2244,0;-3.2236,-8.1032,0;-4.5245,-6.5657,0;-4.8595,-7.5125,0;-3.6727,-3.312,0;-4.5322,-4.8158,0;-4.4609,-1.3206,0;-4.2091,-8.2813,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-4.5366,-3.8158,0;-1.8947,2.0529,0;-1.9407,-3.3044,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-6.1397,.1021,0;-5.0373,1.1339,0;-5.7945,-1.3686,0;-6.5039,-9.021,0;-6.62,-8.3894,0;-5.3615,-9.872,0;-5.9666,-9.6551,0;-2.5604,-6.7732,0;-2.447,-7.4063,0;-3.7035,-5.9191,0;-3.0991,-6.137,0;-6.3442,-7.6072,0;-5.8538,-7.1904,0;-4.0583,-9.31,0;-4.5491,-9.7244,0;-2.731,-8.1889,0;-3.2219,-8.6032,0;-5.0175,-6.4822,0;-4.3676,-7.4225,0;-3.4208,-3.7439,0;-3.9246,-2.8801,0;-5.0322,-4.818,0;-4.0322,-4.8136,0;-4.9707,-3.5677,0;-4.7012,-8.3694,0;

Duplicates CHEMBL103785_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103785_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103785_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103785_s0_p7.sdf

Formula	C₂₄H₂₉N₅O₂
MW	419.53
InChIKey	NZGYNHUDRQFFFS-PAOWBOJANA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.2631
PSA	81.32
MR	126.619
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	384.35996
PM7_Total_Energy_ev	-4843.44934
PM7_Electronic_Energy_ev	-46437.5084
PM7_Dipole_Debye	10.83347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.339
PM7_LUMO_Energy_ev	-7.997
PM7_COSMO_Area_square_ang	409.19
PM7_COSMO_Volue_cubic_ang	515.5
PM7_Electron_Affinity_ev	7.997
PM7_Ionization_Energy_ev	15.339
PM7_Energy_Gap_ev	7.342
PM7_Global_Hardness_ev	3.671
PM7_Global_Softness_ev	0.27240533914464726
PM7_Chemical_Potential_ev	-11.668
PM7_Electronigativity_ev	11.668
PM7_Back_Donation_Energy_ev	-0.91775
PM7_Electrophilicity_ev	18.542934350313267
OPENEYE_Name	11-[2-[[(1~{S},5~{R},9~{a}~{R})-1,2,3,4,5,6,7,8,9,9~{a}-decahydroquinolizin-5-ium-1-yl]methylamino]acetyl]pyrido[2,3-b][1,4]benzodiazepin-11-ium-6-one
SMILES	c1ccc2c(c1)c(=O)nc3cccnc3[n+]2C(=O)CNCC4CCC[NH+]5C4CCCC5
Canonical_SMILES	O=C(n1c2ccccc2c(=O)nc2c1nccc2)CNC[C@@H]1CCC[N@@H+]2[C@@H]1CCCC2
InChI	1/C24H28N5O2/c30-22(16-25-15-17-7-6-14-28-13-4-3-10-20(17)28)29-21-11-2-1-8-18(21)24(31)27-19-9-5-12-26-23(19)29/h1-2,5,8-9,11-12,17,20,25H,3-4,6-7,10,13-16H2/q+1/p+1/fC24H29N5O2/h28H/q+2
InChI_3D	1S/C24H28N5O2/c30-22(16-25-15-17-7-6-14-28-13-4-3-10-20(17)28)29-21-11-2-1-8-18(21)24(31)27-19-9-5-12-26-23(19)29/h1-2,5,8-9,11-12,17,20,25H,3-4,6-7,10,13-16H2/p+1/t17-,20+/m0/s1
AuxInfo	1/1/N:1,2,14,15,7,16,17,3,8,18,4,9,19,20,24,23,21,5,11,22,6,13,12,10,29,25,27,26,28,31,30/F:m/CRV:29+1/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s5;s8;s11;;;s14;;s16;s14;s15;s16;s17;s18s21;s13;s21;d9s12;s19s20s22;s10d11;s6d12s13;s23s24;d10;d13;s1;s2;s3;s4;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s29;s26;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-1.1671,-1.29,0;-1.6992,.3634,0;-1.9095,-.62,0;-5.6612,-.0428,0;-4.9235,.647,0;-5.4299,-1.0265,0;-2.3279,1.1516,0;-3.9613,.3569,0;-3.73,-.6268,0;-2.8089,-2.8082,0;-6.185,-8.6359,0;-5.5349,-9.403,0;-2.8806,-7.1572,0;-3.5312,-6.3885,0;-5.8512,-7.6904,0;-4.551,-9.2244,0;-3.2236,-8.1032,0;-4.5245,-6.5657,0;-4.8595,-7.5125,0;-3.6727,-3.312,0;-4.5322,-4.8158,0;-4.4609,-1.3206,0;-4.2091,-8.2813,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-4.5366,-3.8158,0;-1.8947,2.0529,0;-1.9407,-3.3044,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-6.1397,.1021,0;-5.0373,1.1339,0;-5.7945,-1.3686,0;-6.5039,-9.021,0;-6.62,-8.3894,0;-5.3615,-9.872,0;-5.9666,-9.6551,0;-2.5604,-6.7732,0;-2.447,-7.4063,0;-3.7035,-5.9191,0;-3.0991,-6.137,0;-6.3442,-7.6072,0;-5.8538,-7.1904,0;-4.0583,-9.31,0;-4.5491,-9.7244,0;-2.731,-8.1889,0;-3.2219,-8.6032,0;-5.0175,-6.4822,0;-4.3676,-7.4225,0;-3.4208,-3.7439,0;-3.9246,-2.8801,0;-5.0322,-4.818,0;-4.0322,-4.8136,0;-4.9707,-3.5677,0;-4.7012,-8.3694,0;
Duplicates	CHEMBL103785_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103785_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103785_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103785_s0_p7.sdf