CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12523 (10291)

Formula C₂₄H₂₅FN₆O

MW 432.5

InChIKey PVLJETXTTWAYEW-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.4772

PSA 70.05

MR 127.033

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.71458

PM7_Total_Energy_ev -5161.90479

PM7_Electronic_Energy_ev -45908.10804

PM7_Dipole_Debye 5.87848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 417.17

PM7_COSMO_Volue_cubic_ang 518.31

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -4.676

PM7_Electronigativity_ev 4.676

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 2.592479962058335

OPENEYE_Name 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-piperidyl]-methyl-amino]-1~{H}-pyrimidin-6-one

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)N4CCC(CC4)N(c5nccc(=O)[nH]5)C

Canonical_SMILES Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C

InChI 1/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)/f/h28H

InChI_3D 1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)

AuxInfo 1/1/N:23,1,2,5,6,3,4,7,8,14,18,19,15,20,21,24,9,12,22,10,11,16,17,13,32,26,25,28,30,29,27,31/E:(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;d14;s14;;;;s18;s19;s18s19;;s9;s10d13;s15d17;s11s13s24;s16s17;s13s20s21;s17s22s23;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s28;/rC:;0,1.0058,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;10.4636,.4012,0;10.2854,-.5828,0;9.6949,1.0487,0;8.5773,-.2781,0;5.7986,1.3698,0;5.7987,-.3652,0;4.7934,1.3698,0;4.7936,-.3652,0;6.2962,.5024,0;7.4653,-1.6061,0;3.0029,2.2678,0;2.6938,-.3126,0;9.346,-.9256,0;2.6938,1.3168,0;8.7479,.7122,0;4.2858,.5023,0;7.6379,-.6211,0;9.8732,2.0327,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;10.934,.5707,0;10.6678,-.9049,0;6.2688,1.54,0;5.7123,1.8623,0;5.7124,-.8576,0;6.2689,-.5352,0;4.8812,1.862,0;4.3243,1.5426,0;4.3244,-.5381,0;4.8814,-.8574,0;6.6795,.8234,0;6.9728,-1.5198,0;7.9578,-1.6924,0;7.379,-2.0986,0;3.4784,2.1133,0;2.5273,2.4224,0;8.3655,1.0343,0;

Duplicates DB12523

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12523.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12523.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12523.sdf

Formula	C₂₄H₂₅FN₆O
MW	432.5
InChIKey	PVLJETXTTWAYEW-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.4772
PSA	70.05
MR	127.033
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.71458
PM7_Total_Energy_ev	-5161.90479
PM7_Electronic_Energy_ev	-45908.10804
PM7_Dipole_Debye	5.87848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	417.17
PM7_COSMO_Volue_cubic_ang	518.31
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-4.676
PM7_Electronigativity_ev	4.676
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	2.592479962058335
OPENEYE_Name	2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-piperidyl]-methyl-amino]-1~{H}-pyrimidin-6-one
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)N4CCC(CC4)N(c5nccc(=O)[nH]5)C
Canonical_SMILES	Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C
InChI	1/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)/f/h28H
InChI_3D	1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)
AuxInfo	1/1/N:23,1,2,5,6,3,4,7,8,14,18,19,15,20,21,24,9,12,22,10,11,16,17,13,32,26,25,28,30,29,27,31/E:(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;d14;s14;;;;s18;s19;s18s19;;s9;s10d13;s15d17;s11s13s24;s16s17;s13s20s21;s17s22s23;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s28;/rC:;0,1.0058,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;10.4636,.4012,0;10.2854,-.5828,0;9.6949,1.0487,0;8.5773,-.2781,0;5.7986,1.3698,0;5.7987,-.3652,0;4.7934,1.3698,0;4.7936,-.3652,0;6.2962,.5024,0;7.4653,-1.6061,0;3.0029,2.2678,0;2.6938,-.3126,0;9.346,-.9256,0;2.6938,1.3168,0;8.7479,.7122,0;4.2858,.5023,0;7.6379,-.6211,0;9.8732,2.0327,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;10.934,.5707,0;10.6678,-.9049,0;6.2688,1.54,0;5.7123,1.8623,0;5.7124,-.8576,0;6.2689,-.5352,0;4.8812,1.862,0;4.3243,1.5426,0;4.3244,-.5381,0;4.8814,-.8574,0;6.6795,.8234,0;6.9728,-1.5198,0;7.9578,-1.6924,0;7.379,-2.0986,0;3.4784,2.1133,0;2.5273,2.4224,0;8.3655,1.0343,0;
Duplicates	DB12523
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12523.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12523.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12523.sdf