CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06976_p0 (6314)

Formula C₁₉H₂₂N₆O₂

MW 366.42

InChIKey IWOOJEZSDPRYAZ-CMJFTGLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 3.1816

PSA 102.15

MR 108.656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.73816

PM7_Total_Energy_ev -4337.28139

PM7_Electronic_Energy_ev -34379.19883

PM7_Dipole_Debye 9.53229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 380.08

PM7_COSMO_Volue_cubic_ang 423.31

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 2.643379212149976

OPENEYE_Name 1-[(9~{b}~{S})-5-oxo-1,2,3,9~{b}-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(2~{S})-pyrrolidin-2-yl]-1~{H}-pyrazol-3-yl]urea

SMILES c1cc2c(c(c1)NC(=O)Nc3cc([nH]n3)C4CCCN4)C5CCCN5C2=O

Canonical_SMILES O=C(Nc1cccc2c1[C@@H]1CCCN1C2=O)Nc1n[nH]c(c1)[C@@H]1CCCN1

InChI 1/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/f/h21-23H

InChI_3D 1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15-/m0/s1

AuxInfo 1/1/N:1,13,12,2,3,15,14,16,17,4,5,19,7,8,18,9,6,10,11,22,24,25,21,20,23,26,27/F:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;d4;s4;s5;;;;s12;s13;s13;s12;s6s14;s8s15;d9;s8s20;s16s19;s10s17s18;s7s11;s9s11;d10;d11;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s22;s24;s25;/rC:;.8635,-.5043,0;.0051,1.0055,0;-1.7612,4.1069,0;1.7415,-.0079,0;1.7426,.9967,0;.8736,1.5067,0;-2.4289,4.8533,0;-.8475,4.513,0;2.6967,-.3194,0;.0131,3.0099,0;4.2379,1.8138,0;-5.5759,3.8657,0;3.2838,2.1191,0;-5.1657,4.7793,0;-4.8331,3.1962,0;4.2422,.8118,0;2.6984,1.3061,0;-4.1697,4.6739,0;-.9454,5.5086,0;-1.9274,5.7203,0;-3.9635,3.6907,0;3.2908,.4981,0;.8773,2.5067,0;.0167,4.0099,0;3.0051,-1.2706,0;-.8548,2.513,0;-.4343,-.2478,0;.86,-1.0043,0;-.4273,1.2566,0;-1.8661,3.618,0;4.3397,2.3033,0;4.7354,1.7637,0;-6.0083,4.1166,0;-5.8703,3.4616,0;2.8497,2.3672,0;3.4852,2.5768,0;-5.061,5.2682,0;-5.6409,4.9349,0;-5.2055,2.8626,0;-4.5411,2.7904,0;4.7392,.8662,0;4.3483,.3232,0;2.4039,1.7101,0;-4.169,5.1739,0;-2.1299,6.1774,0;-3.5077,3.4853,0;1.3112,2.7551,0;.4507,4.2583,0;

Duplicates DB06976_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06976_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06976_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06976_p0.sdf

Formula	C₁₉H₂₂N₆O₂
MW	366.42
InChIKey	IWOOJEZSDPRYAZ-CMJFTGLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	3.1816
PSA	102.15
MR	108.656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.73816
PM7_Total_Energy_ev	-4337.28139
PM7_Electronic_Energy_ev	-34379.19883
PM7_Dipole_Debye	9.53229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	380.08
PM7_COSMO_Volue_cubic_ang	423.31
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	2.643379212149976
OPENEYE_Name	1-[(9~{b}~{S})-5-oxo-1,2,3,9~{b}-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-[5-[(2~{S})-pyrrolidin-2-yl]-1~{H}-pyrazol-3-yl]urea
SMILES	c1cc2c(c(c1)NC(=O)Nc3cc([nH]n3)C4CCCN4)C5CCCN5C2=O
Canonical_SMILES	O=C(Nc1cccc2c1[C@@H]1CCCN1C2=O)Nc1n[nH]c(c1)[C@@H]1CCCN1
InChI	1/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/f/h21-23H
InChI_3D	1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15-/m0/s1
AuxInfo	1/1/N:1,13,12,2,3,15,14,16,17,4,5,19,7,8,18,9,6,10,11,22,24,25,21,20,23,26,27/F:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;d4;s4;s5;;;;s12;s13;s13;s12;s6s14;s8s15;d9;s8s20;s16s19;s10s17s18;s7s11;s9s11;d10;d11;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s22;s24;s25;/rC:;.8635,-.5043,0;.0051,1.0055,0;-1.7612,4.1069,0;1.7415,-.0079,0;1.7426,.9967,0;.8736,1.5067,0;-2.4289,4.8533,0;-.8475,4.513,0;2.6967,-.3194,0;.0131,3.0099,0;4.2379,1.8138,0;-5.5759,3.8657,0;3.2838,2.1191,0;-5.1657,4.7793,0;-4.8331,3.1962,0;4.2422,.8118,0;2.6984,1.3061,0;-4.1697,4.6739,0;-.9454,5.5086,0;-1.9274,5.7203,0;-3.9635,3.6907,0;3.2908,.4981,0;.8773,2.5067,0;.0167,4.0099,0;3.0051,-1.2706,0;-.8548,2.513,0;-.4343,-.2478,0;.86,-1.0043,0;-.4273,1.2566,0;-1.8661,3.618,0;4.3397,2.3033,0;4.7354,1.7637,0;-6.0083,4.1166,0;-5.8703,3.4616,0;2.8497,2.3672,0;3.4852,2.5768,0;-5.061,5.2682,0;-5.6409,4.9349,0;-5.2055,2.8626,0;-4.5411,2.7904,0;4.7392,.8662,0;4.3483,.3232,0;2.4039,1.7101,0;-4.169,5.1739,0;-2.1299,6.1774,0;-3.5077,3.4853,0;1.3112,2.7551,0;.4507,4.2583,0;
Duplicates	DB06976_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06976_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06976_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06976_p0.sdf