CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192992_p7 (2535447)

Formula C₂₂H₂₇N₈O

MW 419.51

InChIKey ZCMHJDURJOAFBQ-VMOSAQIJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 3.1714

PSA 99.17

MR 126.982

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 249.87425

PM7_Total_Energy_ev -4842.78587

PM7_Electronic_Energy_ev -43496.92291

PM7_Dipole_Debye 33.01475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.862

PM7_LUMO_Energy_ev -3.989

PM7_COSMO_Area_square_ang 429.82

PM7_COSMO_Volue_cubic_ang 492.12

PM7_Electron_Affinity_ev 3.989

PM7_Ionization_Energy_ev 9.862

PM7_Energy_Gap_ev 5.873

PM7_Global_Hardness_ev 2.9365

PM7_Global_Softness_ev 0.34054146092286736

PM7_Chemical_Potential_ev -6.9255

PM7_Electronigativity_ev 6.9255

PM7_Back_Donation_Energy_ev -0.734125

PM7_Electrophilicity_ev 8.166618465860719

OPENEYE_Name 5,8,11-trimethyl-2-[(1-piperidin-1-ium-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

SMILES c1cc2c(cc1C)C(=O)N(c3cnc(nc3N2C)Nc4cnn(c4)C5CC[NH2+]CC5)C

Canonical_SMILES Cc1ccc2c(c1)c(=O)n(C)c1c(n2C)nc(nc1)Nc1cnn(c1)C1CC[NH2+]CC1

InChI 1/C22H26N8O/c1-14-4-5-18-17(10-14)21(31)29(3)19-12-24-22(27-20(19)28(18)2)26-15-11-25-30(13-15)16-6-8-23-9-7-16/h4-5,10-13,16,23H,6-9H2,1-3H3,(H,24,26,27)/p+1/fC22H27N8O/h23,26H/q+1

InChI_3D 1S/C22H26N8O/c1-14-4-5-18-17(10-14)21(31)29(3)19-12-24-22(27-20(19)28(18)2)26-15-11-25-30(13-15)16-6-8-23-9-7-16/h4-5,10-13,16,23H,6-9H2,1-3H3,(H,24,26,27)/p+1

AuxInfo 1/1/N:20,21,22,1,2,15,16,17,18,3,5,4,6,8,11,19,7,9,10,12,14,13,27,23,24,30,25,28,29,26,31/E:(6,7)(8,9)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;s2d7;d4;s5d6;s10;;s7;;;s15;s16;s15s16;s8;;;s4d13;d5;d12s13;s6s19s24;s17s18;s9s12s21;s10s14s22;s11s13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s30;s27;/rC:-.2102,-.9833,0;-1.1671,-1.29,0;-.7466,.6767,0;-4.9235,.647,0;-7.9139,-2.0244,0;-7.4465,-.4757,0;-1.6992,.3634,0;;-1.9095,-.62,0;-3.9613,.3569,0;-7.1164,-1.4213,0;-3.73,-.6268,0;-5.4299,-1.0265,0;-2.3279,1.1516,0;-9.7967,1.8559,0;-10.1837,.1646,0;-10.7766,2.0801,0;-11.1635,.3888,0;-9.5052,.8993,0;.9517,.3069,0;-2.8122,-2.0582,0;-3.7677,2.0503,0;-5.6612,-.0428,0;-8.7378,-1.457,0;-4.4609,-1.3206,0;-8.4479,-.4952,0;-11.465,1.3477,0;-2.8166,-1.0582,0;-3.332,1.1502,0;-6.1592,-1.7107,0;-1.8947,2.0529,0;.1605,-1.3188,0;-1.2723,-1.7788,0;-.6427,1.1658,0;-5.0373,1.1339,0;-7.9028,-2.5243,0;-7.161,-.0653,0;-9.3004,1.9169,0;-9.7711,2.3553,0;-10.3777,-.2962,0;-9.7633,-.106,0;-10.5812,2.5404,0;-11.1954,2.3533,0;-11.6594,.3249,0;-11.1877,-.1106,0;-9.0599,1.1268,0;.7983,.7828,0;1.1052,-.169,0;1.4276,.4604,0;-2.3122,-2.056,0;-3.3122,-2.0604,0;-2.81,-2.5582,0;-4.2177,1.8325,0;-3.3176,2.2681,0;-3.9855,2.5004,0;-11.7659,1.747,0;-6.0452,-2.1976,0;-11.9096,1.1189,0;

Duplicates CHEMBL5192992_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192992_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192992_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192992_p7.sdf

Formula	C₂₂H₂₇N₈O
MW	419.51
InChIKey	ZCMHJDURJOAFBQ-VMOSAQIJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	3.1714
PSA	99.17
MR	126.982
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	249.87425
PM7_Total_Energy_ev	-4842.78587
PM7_Electronic_Energy_ev	-43496.92291
PM7_Dipole_Debye	33.01475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.862
PM7_LUMO_Energy_ev	-3.989
PM7_COSMO_Area_square_ang	429.82
PM7_COSMO_Volue_cubic_ang	492.12
PM7_Electron_Affinity_ev	3.989
PM7_Ionization_Energy_ev	9.862
PM7_Energy_Gap_ev	5.873
PM7_Global_Hardness_ev	2.9365
PM7_Global_Softness_ev	0.34054146092286736
PM7_Chemical_Potential_ev	-6.9255
PM7_Electronigativity_ev	6.9255
PM7_Back_Donation_Energy_ev	-0.734125
PM7_Electrophilicity_ev	8.166618465860719
OPENEYE_Name	5,8,11-trimethyl-2-[(1-piperidin-1-ium-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILES	c1cc2c(cc1C)C(=O)N(c3cnc(nc3N2C)Nc4cnn(c4)C5CC[NH2+]CC5)C
Canonical_SMILES	Cc1ccc2c(c1)c(=O)n(C)c1c(n2C)nc(nc1)Nc1cnn(c1)C1CC[NH2+]CC1
InChI	1/C22H26N8O/c1-14-4-5-18-17(10-14)21(31)29(3)19-12-24-22(27-20(19)28(18)2)26-15-11-25-30(13-15)16-6-8-23-9-7-16/h4-5,10-13,16,23H,6-9H2,1-3H3,(H,24,26,27)/p+1/fC22H27N8O/h23,26H/q+1
InChI_3D	1S/C22H26N8O/c1-14-4-5-18-17(10-14)21(31)29(3)19-12-24-22(27-20(19)28(18)2)26-15-11-25-30(13-15)16-6-8-23-9-7-16/h4-5,10-13,16,23H,6-9H2,1-3H3,(H,24,26,27)/p+1
AuxInfo	1/1/N:20,21,22,1,2,15,16,17,18,3,5,4,6,8,11,19,7,9,10,12,14,13,27,23,24,30,25,28,29,26,31/E:(6,7)(8,9)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;s2d7;d4;s5d6;s10;;s7;;;s15;s16;s15s16;s8;;;s4d13;d5;d12s13;s6s19s24;s17s18;s9s12s21;s10s14s22;s11s13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s30;s27;/rC:-.2102,-.9833,0;-1.1671,-1.29,0;-.7466,.6767,0;-4.9235,.647,0;-7.9139,-2.0244,0;-7.4465,-.4757,0;-1.6992,.3634,0;;-1.9095,-.62,0;-3.9613,.3569,0;-7.1164,-1.4213,0;-3.73,-.6268,0;-5.4299,-1.0265,0;-2.3279,1.1516,0;-9.7967,1.8559,0;-10.1837,.1646,0;-10.7766,2.0801,0;-11.1635,.3888,0;-9.5052,.8993,0;.9517,.3069,0;-2.8122,-2.0582,0;-3.7677,2.0503,0;-5.6612,-.0428,0;-8.7378,-1.457,0;-4.4609,-1.3206,0;-8.4479,-.4952,0;-11.465,1.3477,0;-2.8166,-1.0582,0;-3.332,1.1502,0;-6.1592,-1.7107,0;-1.8947,2.0529,0;.1605,-1.3188,0;-1.2723,-1.7788,0;-.6427,1.1658,0;-5.0373,1.1339,0;-7.9028,-2.5243,0;-7.161,-.0653,0;-9.3004,1.9169,0;-9.7711,2.3553,0;-10.3777,-.2962,0;-9.7633,-.106,0;-10.5812,2.5404,0;-11.1954,2.3533,0;-11.6594,.3249,0;-11.1877,-.1106,0;-9.0599,1.1268,0;.7983,.7828,0;1.1052,-.169,0;1.4276,.4604,0;-2.3122,-2.056,0;-3.3122,-2.0604,0;-2.81,-2.5582,0;-4.2177,1.8325,0;-3.3176,2.2681,0;-3.9855,2.5004,0;-11.7659,1.747,0;-6.0452,-2.1976,0;-11.9096,1.1189,0;
Duplicates	CHEMBL5192992_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192992_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192992_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192992_p7.sdf