CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06976_p7 (6315)

Formula C₁₉H₂₃N₆O₂

MW 367.43

InChIKey IWOOJEZSDPRYAZ-OTCOHEANNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 3.3958

PSA 106.73

MR 109.619

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.78134

PM7_Total_Energy_ev -4344.09771

PM7_Electronic_Energy_ev -34810.75293

PM7_Dipole_Debye 35.40513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.676

PM7_LUMO_Energy_ev -4.223

PM7_COSMO_Area_square_ang 382.77

PM7_COSMO_Volue_cubic_ang 425.44

PM7_Electron_Affinity_ev 4.223

PM7_Ionization_Energy_ev 10.676

PM7_Energy_Gap_ev 6.453

PM7_Global_Hardness_ev 3.2265

PM7_Global_Softness_ev 0.3099333643266698

PM7_Chemical_Potential_ev -7.4495

PM7_Electronigativity_ev 7.4495

PM7_Back_Donation_Energy_ev -0.806625

PM7_Electrophilicity_ev 8.599883813730049

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-1-ium-2-yl]-1~{H}-pyrazol-3-yl]urea

SMILES c1cc2c(c(c1)NC(=O)Nc3cc([nH]n3)C4CCC[NH2+]4)C5CCCN5C2=O

Canonical_SMILES O=C(Nc1cccc2c1[C@@H]1CCCN1C2=O)Nc1n[nH]c(c1)[C@H]1[NH2+]CCC1

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)/p+1/fC19H23N6O2/h20-23H/q+1

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)/p+1/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:50cCCCCCCCCCCCCCCCCCCCNNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-3.7625,3.2329,0;1.3112,2.7551,0;.4507,4.2583,0;-3.4874,3.8433,0;

Duplicates DB06976_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06976_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06976_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06976_p7.sdf

Formula	C₁₉H₂₃N₆O₂
MW	367.43
InChIKey	IWOOJEZSDPRYAZ-OTCOHEANNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	3.3958
PSA	106.73
MR	109.619
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.78134
PM7_Total_Energy_ev	-4344.09771
PM7_Electronic_Energy_ev	-34810.75293
PM7_Dipole_Debye	35.40513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.676
PM7_LUMO_Energy_ev	-4.223
PM7_COSMO_Area_square_ang	382.77
PM7_COSMO_Volue_cubic_ang	425.44
PM7_Electron_Affinity_ev	4.223
PM7_Ionization_Energy_ev	10.676
PM7_Energy_Gap_ev	6.453
PM7_Global_Hardness_ev	3.2265
PM7_Global_Softness_ev	0.3099333643266698
PM7_Chemical_Potential_ev	-7.4495
PM7_Electronigativity_ev	7.4495
PM7_Back_Donation_Energy_ev	-0.806625
PM7_Electrophilicity_ev	8.599883813730049
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-1-ium-2-yl]-1~{H}-pyrazol-3-yl]urea
SMILES	c1cc2c(c(c1)NC(=O)Nc3cc([nH]n3)C4CCC[NH2+]4)C5CCCN5C2=O
Canonical_SMILES	O=C(Nc1cccc2c1[C@@H]1CCCN1C2=O)Nc1n[nH]c(c1)[C@H]1[NH2+]CCC1
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)/p+1/fC19H23N6O2/h20-23H/q+1
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)/p+1/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:50cCCCCCCCCCCCCCCCCCCCNNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-3.7625,3.2329,0;1.3112,2.7551,0;.4507,4.2583,0;-3.4874,3.8433,0;
Duplicates	DB06976_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06976_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06976_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06976_p7.sdf