CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15192_p7 (12296)

Formula C₂₃H₂₅N₄O

MW 373.48

InChIKey GNIRITULTPTAQW-MUUSFGGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.2569

PSA 42.57

MR 119.993

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.59072

PM7_Total_Energy_ev -4194.1952

PM7_Electronic_Energy_ev -34933.00025

PM7_Dipole_Debye 27.57915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.362

PM7_LUMO_Energy_ev -3.738

PM7_COSMO_Area_square_ang 393.67

PM7_COSMO_Volue_cubic_ang 455.29

PM7_Electron_Affinity_ev 3.738

PM7_Ionization_Energy_ev 10.362

PM7_Energy_Gap_ev 6.624

PM7_Global_Hardness_ev 3.312

PM7_Global_Softness_ev 0.30193236714975846

PM7_Chemical_Potential_ev -7.05

PM7_Electronigativity_ev 7.05

PM7_Back_Donation_Energy_ev -0.828

PM7_Electrophilicity_ev 7.503396739130435

OPENEYE_Name 2-[4-[4-[(3~{a}~{R},5~{S},6~{a}~{R})-5-methyl-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]phenyl]phenyl]pyridazin-3-one

SMILES c1cc(ccc1c2ccc(cc2)N3CCC4C3C[NH+](C4)C)n5c(=O)cccn5

Canonical_SMILES C[N@H+]1C[C@@H]2[C@H](C1)N(CC2)c1ccc(cc1)c1ccc(cc1)n1ncccc1=O

InChI 1/C23H24N4O/c1-25-15-19-12-14-26(22(19)16-25)20-8-4-17(5-9-20)18-6-10-21(11-7-18)27-23(28)3-2-13-24-27/h2-11,13,19,22H,12,14-16H2,1H3/p+1/fC23H25N4O/h25H/q+1

InChI_3D 1S/C23H24N4O/c1-25-15-19-12-14-26(22(19)16-25)20-8-4-17(5-9-20)18-6-10-21(11-7-18)27-23(28)3-2-13-24-27/h2-11,13,19,22H,12,14-16H2,1H3/p+1/t19-,22+/m1/s1

AuxInfo 1/1/N:23,13,14,3,4,1,2,7,8,5,6,17,15,18,19,20,10,9,21,12,11,22,16,24,27,26,25,28/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;d13;s13;s14;;s17;;;s17s19;s20s21;;d15;s11s16s24;s12s18s22;s19s20s23;d16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s27;/rC:.5878,6.181,0;2.2366,5.6407,0;1.6152,3.7449,0;-.0335,4.2852,0;.9009,7.1362,0;2.5496,6.5959,0;1.3022,2.7897,0;-.3465,3.33,0;1.2573,5.4381,0;.9458,4.4878,0;1.8834,7.3485,0;.3197,2.5774,0;2.8208,10.209,0;3.4901,9.466,0;1.8416,10.0063,0;3.1771,8.5109,0;;.5953,.8107,0;-1.9073,.0111,0;-1.8999,1.6292,0;-.9547,.3157,0;-.9502,1.3158,0;-3.7973,-.3423,0;1.5286,9.0511,0;2.1948,8.2988,0;.0083,1.6271,0;-2.4915,.8228,0;3.8465,7.768,0;.0986,6.0776,0;2.5696,5.2678,0;2.1044,3.8483,0;-.3665,4.6581,0;.5662,7.5076,0;3.0392,6.6971,0;1.6369,2.4182,0;-.8362,3.2287,0;2.9765,10.6841,0;3.9793,9.5694,0;1.5085,10.3791,0;.4317,-.2522,0;-.2057,-.4557,0;.9685,1.1434,0;.9652,.4743,0;-1.706,-.4466,0;-2.3414,-.2369,0;-2.3318,1.8812,0;-1.6944,2.085,0;-1.3579,.6114,0;-.949,1.8158,0;-3.4644,-.7154,0;-4.1302,.0308,0;-4.1704,-.6752,0;-2.8615,1.1591,0;

Duplicates DB15192_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15192_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15192_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15192_p7.sdf

Formula	C₂₃H₂₅N₄O
MW	373.48
InChIKey	GNIRITULTPTAQW-MUUSFGGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.2569
PSA	42.57
MR	119.993
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.59072
PM7_Total_Energy_ev	-4194.1952
PM7_Electronic_Energy_ev	-34933.00025
PM7_Dipole_Debye	27.57915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.362
PM7_LUMO_Energy_ev	-3.738
PM7_COSMO_Area_square_ang	393.67
PM7_COSMO_Volue_cubic_ang	455.29
PM7_Electron_Affinity_ev	3.738
PM7_Ionization_Energy_ev	10.362
PM7_Energy_Gap_ev	6.624
PM7_Global_Hardness_ev	3.312
PM7_Global_Softness_ev	0.30193236714975846
PM7_Chemical_Potential_ev	-7.05
PM7_Electronigativity_ev	7.05
PM7_Back_Donation_Energy_ev	-0.828
PM7_Electrophilicity_ev	7.503396739130435
OPENEYE_Name	2-[4-[4-[(3~{a}~{R},5~{S},6~{a}~{R})-5-methyl-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-pyrrolo[2,3-c]pyrrol-5-ium-1-yl]phenyl]phenyl]pyridazin-3-one
SMILES	c1cc(ccc1c2ccc(cc2)N3CCC4C3C[NH+](C4)C)n5c(=O)cccn5
Canonical_SMILES	C[N@H+]1C[C@@H]2[C@H](C1)N(CC2)c1ccc(cc1)c1ccc(cc1)n1ncccc1=O
InChI	1/C23H24N4O/c1-25-15-19-12-14-26(22(19)16-25)20-8-4-17(5-9-20)18-6-10-21(11-7-18)27-23(28)3-2-13-24-27/h2-11,13,19,22H,12,14-16H2,1H3/p+1/fC23H25N4O/h25H/q+1
InChI_3D	1S/C23H24N4O/c1-25-15-19-12-14-26(22(19)16-25)20-8-4-17(5-9-20)18-6-10-21(11-7-18)27-23(28)3-2-13-24-27/h2-11,13,19,22H,12,14-16H2,1H3/p+1/t19-,22+/m1/s1
AuxInfo	1/1/N:23,13,14,3,4,1,2,7,8,5,6,17,15,18,19,20,10,9,21,12,11,22,16,24,27,26,25,28/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;d13;s13;s14;;s17;;;s17s19;s20s21;;d15;s11s16s24;s12s18s22;s19s20s23;d16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s27;/rC:.5878,6.181,0;2.2366,5.6407,0;1.6152,3.7449,0;-.0335,4.2852,0;.9009,7.1362,0;2.5496,6.5959,0;1.3022,2.7897,0;-.3465,3.33,0;1.2573,5.4381,0;.9458,4.4878,0;1.8834,7.3485,0;.3197,2.5774,0;2.8208,10.209,0;3.4901,9.466,0;1.8416,10.0063,0;3.1771,8.5109,0;;.5953,.8107,0;-1.9073,.0111,0;-1.8999,1.6292,0;-.9547,.3157,0;-.9502,1.3158,0;-3.7973,-.3423,0;1.5286,9.0511,0;2.1948,8.2988,0;.0083,1.6271,0;-2.4915,.8228,0;3.8465,7.768,0;.0986,6.0776,0;2.5696,5.2678,0;2.1044,3.8483,0;-.3665,4.6581,0;.5662,7.5076,0;3.0392,6.6971,0;1.6369,2.4182,0;-.8362,3.2287,0;2.9765,10.6841,0;3.9793,9.5694,0;1.5085,10.3791,0;.4317,-.2522,0;-.2057,-.4557,0;.9685,1.1434,0;.9652,.4743,0;-1.706,-.4466,0;-2.3414,-.2369,0;-2.3318,1.8812,0;-1.6944,2.085,0;-1.3579,.6114,0;-.949,1.8158,0;-3.4644,-.7154,0;-4.1302,.0308,0;-4.1704,-.6752,0;-2.8615,1.1591,0;
Duplicates	DB15192_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15192_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15192_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15192_p7.sdf