CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104931_t0 (5124)

Formula C₂₇H₂₉N₇O

MW 467.57

InChIKey VBYLDKRBXQQZQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 4.7689

PSA 75.1

MR 146.246

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.81489

PM7_Total_Energy_ev -5302.01286

PM7_Electronic_Energy_ev -51299.75734

PM7_Dipole_Debye 6.99727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.279

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 473.95

PM7_COSMO_Volue_cubic_ang 563.33

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.279

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -4.5035

PM7_Electronigativity_ev 4.5035

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 2.6859372599655673

OPENEYE_Name 4-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2~{H}-pyridazino[4,5-b]indole

SMILES c1ccc2c(c1)c-3c([nH]nc(c3n2)n4c(cc(n4)C)C)N5CCN(CC5)c6ccccc6OCC

Canonical_SMILES CCOc1ccccc1N1CCN(CC1)c1[nH]nc(c2c1c1ccccc1n2)n1nc(cc1C)C

InChI 1/C27H29N7O/c1-4-35-23-12-8-7-11-22(23)32-13-15-33(16-14-32)26-24-20-9-5-6-10-21(20)28-25(24)27(30-29-26)34-19(3)17-18(2)31-34/h5-12,17,29H,4,13-16H2,1-3H3

InChI_3D 1S/C27H29N7O/c1-4-35-23-12-8-7-11-22(23)32-13-15-33(16-14-32)26-24-20-9-5-6-10-21(20)28-25(24)27(30-29-26)34-19(3)17-18(2)31-34/h5-12,17,29H,4,13-16H2,1-3H3

AuxInfo 1/0/N:26,24,25,27,1,2,3,4,5,6,7,8,20,21,22,23,9,14,15,10,11,12,13,16,18,17,19,29,32,30,28,33,34,31,35/E:(13,14)(15,16)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d8s12;s9;d9;s10;d16;s16;s18;;;s20;s21;s14;s15;;s26;d14;s11d18;d19;s15s19s28;s17s30;s12s20s21;s17s22s23;s13s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;/rC:-.3205,-.9605,0;;-.9067,-6.8427,0;-1.574,-7.5876,0;-1.3124,-1.1604,0;-.6715,.7607,0;-1.2127,-5.8906,0;-2.5571,-7.3782,0;-4.5577,3.3429,0;-1.9803,-.4068,0;-1.6599,.5538,0;-2.1958,-5.6813,0;-2.873,-6.424,0;-5.5102,3.0386,0;-3.9751,2.5283,0;-2.9803,-.4033,0;-3.6518,-1.1492,0;-3.2868,.5554,0;-4.2648,.7681,0;-3.4797,-4.5207,0;-1.828,-3.9901,0;-3.7871,-3.5638,0;-2.1355,-3.0332,0;-6.3145,3.6328,0;-2.9751,2.522,0;-5.1899,-7.7016,0;-4.5205,-6.9586,0;-5.5212,2.0383,0;-2.4768,1.1478,0;-4.9434,.0258,0;-4.568,1.721,0;-4.6369,-.9329,0;-2.5017,-4.7292,0;-3.1165,-2.8153,0;-3.8511,-6.2157,0;.0106,-1.3351,0;.49,.0996,0;-.4177,-6.9468,0;-1.419,-8.0629,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-.8774,-5.5196,0;-2.8907,-7.7507,0;-4.4002,3.8175,0;-3.4979,-5.0204,0;-3.975,-4.5891,0;-1.3856,-3.7573,0;-1.5223,-4.3857,0;-4.2289,-3.7979,0;-4.0952,-3.17,0;-2.1144,-2.5336,0;-1.64,-2.9662,0;-6.0174,4.035,0;-6.6116,3.2307,0;-6.7166,3.9299,0;-2.9783,2.022,0;-2.972,3.022,0;-2.4752,2.5188,0;-4.8185,-8.0363,0;-5.5614,-7.3669,0;-5.5246,-8.073,0;-4.892,-6.6239,0;-4.1491,-7.2933,0;-4.9736,-1.3026,0;

Duplicates CHEMBL104931_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104931_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104931_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104931_t0.sdf

Formula	C₂₇H₂₉N₇O
MW	467.57
InChIKey	VBYLDKRBXQQZQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	4.7689
PSA	75.1
MR	146.246
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.81489
PM7_Total_Energy_ev	-5302.01286
PM7_Electronic_Energy_ev	-51299.75734
PM7_Dipole_Debye	6.99727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.279
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	473.95
PM7_COSMO_Volue_cubic_ang	563.33
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.279
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-4.5035
PM7_Electronigativity_ev	4.5035
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	2.6859372599655673
OPENEYE_Name	4-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2~{H}-pyridazino[4,5-b]indole
SMILES	c1ccc2c(c1)c-3c([nH]nc(c3n2)n4c(cc(n4)C)C)N5CCN(CC5)c6ccccc6OCC
Canonical_SMILES	CCOc1ccccc1N1CCN(CC1)c1[nH]nc(c2c1c1ccccc1n2)n1nc(cc1C)C
InChI	1/C27H29N7O/c1-4-35-23-12-8-7-11-22(23)32-13-15-33(16-14-32)26-24-20-9-5-6-10-21(20)28-25(24)27(30-29-26)34-19(3)17-18(2)31-34/h5-12,17,29H,4,13-16H2,1-3H3
InChI_3D	1S/C27H29N7O/c1-4-35-23-12-8-7-11-22(23)32-13-15-33(16-14-32)26-24-20-9-5-6-10-21(20)28-25(24)27(30-29-26)34-19(3)17-18(2)31-34/h5-12,17,29H,4,13-16H2,1-3H3
AuxInfo	1/0/N:26,24,25,27,1,2,3,4,5,6,7,8,20,21,22,23,9,14,15,10,11,12,13,16,18,17,19,29,32,30,28,33,34,31,35/E:(13,14)(15,16)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d8s12;s9;d9;s10;d16;s16;s18;;;s20;s21;s14;s15;;s26;d14;s11d18;d19;s15s19s28;s17s30;s12s20s21;s17s22s23;s13s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;/rC:-.3205,-.9605,0;;-.9067,-6.8427,0;-1.574,-7.5876,0;-1.3124,-1.1604,0;-.6715,.7607,0;-1.2127,-5.8906,0;-2.5571,-7.3782,0;-4.5577,3.3429,0;-1.9803,-.4068,0;-1.6599,.5538,0;-2.1958,-5.6813,0;-2.873,-6.424,0;-5.5102,3.0386,0;-3.9751,2.5283,0;-2.9803,-.4033,0;-3.6518,-1.1492,0;-3.2868,.5554,0;-4.2648,.7681,0;-3.4797,-4.5207,0;-1.828,-3.9901,0;-3.7871,-3.5638,0;-2.1355,-3.0332,0;-6.3145,3.6328,0;-2.9751,2.522,0;-5.1899,-7.7016,0;-4.5205,-6.9586,0;-5.5212,2.0383,0;-2.4768,1.1478,0;-4.9434,.0258,0;-4.568,1.721,0;-4.6369,-.9329,0;-2.5017,-4.7292,0;-3.1165,-2.8153,0;-3.8511,-6.2157,0;.0106,-1.3351,0;.49,.0996,0;-.4177,-6.9468,0;-1.419,-8.0629,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-.8774,-5.5196,0;-2.8907,-7.7507,0;-4.4002,3.8175,0;-3.4979,-5.0204,0;-3.975,-4.5891,0;-1.3856,-3.7573,0;-1.5223,-4.3857,0;-4.2289,-3.7979,0;-4.0952,-3.17,0;-2.1144,-2.5336,0;-1.64,-2.9662,0;-6.0174,4.035,0;-6.6116,3.2307,0;-6.7166,3.9299,0;-2.9783,2.022,0;-2.972,3.022,0;-2.4752,2.5188,0;-4.8185,-8.0363,0;-5.5614,-7.3669,0;-5.5246,-8.073,0;-4.892,-6.6239,0;-4.1491,-7.2933,0;-4.9736,-1.3026,0;
Duplicates	CHEMBL104931_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104931_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104931_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104931_t0.sdf