CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193649_p7_t0 (2536165)

Formula C₁₉H₂₁ClN₅O

MW 370.86

InChIKey GPKAQHBCKHPSSV-KOIJZTHVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.9335

PSA 80.57

MR 105.715

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.21648

PM7_Total_Energy_ev -4102.99106

PM7_Electronic_Energy_ev -32077.5174

PM7_Dipole_Debye 28.90894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.186

PM7_LUMO_Energy_ev -4.651

PM7_COSMO_Area_square_ang 380.44

PM7_COSMO_Volue_cubic_ang 428.28

PM7_Electron_Affinity_ev 4.651

PM7_Ionization_Energy_ev 11.186

PM7_Energy_Gap_ev 6.535

PM7_Global_Hardness_ev 3.2675

PM7_Global_Softness_ev 0.306044376434583

PM7_Chemical_Potential_ev -7.9185

PM7_Electronigativity_ev 7.9185

PM7_Back_Donation_Energy_ev -0.816875

PM7_Electrophilicity_ev 9.594895524100995

OPENEYE_Name [5-(4-chlorophenyl)-4-methyl-1~{H}-pyrazol-3-yl]-[4-(1~{H}-imidazol-3-ium-2-yl)-1-piperidyl]methanone

SMILES c1cc(ccc1c2c(c(n[nH]2)C(=O)N3CCC(CC3)c4[nH+]cc[nH]4)C)Cl

Canonical_SMILES O=C(c1n[nH]c(c1C)c1ccc(cc1)Cl)N1CCC(CC1)c1[nH]cc[nH]1

InChI 1/C19H20ClN5O/c1-12-16(13-2-4-15(20)5-3-13)23-24-17(12)19(26)25-10-6-14(7-11-25)18-21-8-9-22-18/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,21,22)(H,23,24)/p+1/fC19H21ClN5O/h21-23H/q+1

InChI_3D 1S/C19H21ClN5O/c1-12-16(13-2-4-15(20)5-3-13)23-24-17(12)19(26)25-10-6-14(7-11-25)18-21-8-9-22-18/h2-5,8-9,14,21-22H,6-7,10-11H2,1H3,(H,23,24)

AuxInfo 1/1/N:19,1,2,3,4,14,15,5,6,16,17,8,7,18,9,10,11,12,13,26,20,22,23,21,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(21,22)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCN+NNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s3d4;s7d8;s8;;s11;;;s14;s15;s12s14s15;s8;s5d12;d11;s6s12;s10s21;s13s16s17;d13;s9;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s22;s23;s20;/rC:3.347,5.7313,0;1.7609,6.4344,0;3.7544,6.6502,0;2.1682,7.3533,0;2.4984,-2.2021,0;1.7308,-2.8431,0;2.3523,5.628,0;.9675,4.5052,0;3.167,7.4659,0;1.9471,4.7138,0;.866,3.5104,0;1.1236,-1.3417,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.2232,5.173,0;2.1229,-1.2737,0;1.7787,3.1007,0;.8806,-2.3163,0;2.4503,3.8478,0;0,2.0104,0;-.866,3.5104,0;3.5723,8.3801,0;3.641,5.3268,0;1.2638,6.3806,0;4.2517,6.7018,0;1.8725,7.7565,0;2.9834,-2.3235,0;1.7661,-3.3419,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5572,5.5452,0;-.1107,4.8009,0;-.1489,5.5069,0;.4173,-2.5045,0;2.9476,3.7965,0;2.3882,-.8499,0;

Duplicates CHEMBL5193649_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193649_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193649_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193649_p7_t0.sdf

Formula	C₁₉H₂₁ClN₅O
MW	370.86
InChIKey	GPKAQHBCKHPSSV-KOIJZTHVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.9335
PSA	80.57
MR	105.715
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.21648
PM7_Total_Energy_ev	-4102.99106
PM7_Electronic_Energy_ev	-32077.5174
PM7_Dipole_Debye	28.90894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.186
PM7_LUMO_Energy_ev	-4.651
PM7_COSMO_Area_square_ang	380.44
PM7_COSMO_Volue_cubic_ang	428.28
PM7_Electron_Affinity_ev	4.651
PM7_Ionization_Energy_ev	11.186
PM7_Energy_Gap_ev	6.535
PM7_Global_Hardness_ev	3.2675
PM7_Global_Softness_ev	0.306044376434583
PM7_Chemical_Potential_ev	-7.9185
PM7_Electronigativity_ev	7.9185
PM7_Back_Donation_Energy_ev	-0.816875
PM7_Electrophilicity_ev	9.594895524100995
OPENEYE_Name	[5-(4-chlorophenyl)-4-methyl-1~{H}-pyrazol-3-yl]-[4-(1~{H}-imidazol-3-ium-2-yl)-1-piperidyl]methanone
SMILES	c1cc(ccc1c2c(c(n[nH]2)C(=O)N3CCC(CC3)c4[nH+]cc[nH]4)C)Cl
Canonical_SMILES	O=C(c1n[nH]c(c1C)c1ccc(cc1)Cl)N1CCC(CC1)c1[nH]cc[nH]1
InChI	1/C19H20ClN5O/c1-12-16(13-2-4-15(20)5-3-13)23-24-17(12)19(26)25-10-6-14(7-11-25)18-21-8-9-22-18/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,21,22)(H,23,24)/p+1/fC19H21ClN5O/h21-23H/q+1
InChI_3D	1S/C19H21ClN5O/c1-12-16(13-2-4-15(20)5-3-13)23-24-17(12)19(26)25-10-6-14(7-11-25)18-21-8-9-22-18/h2-5,8-9,14,21-22H,6-7,10-11H2,1H3,(H,23,24)
AuxInfo	1/1/N:19,1,2,3,4,14,15,5,6,16,17,8,7,18,9,10,11,12,13,26,20,22,23,21,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(21,22)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCN+NNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s3d4;s7d8;s8;;s11;;;s14;s15;s12s14s15;s8;s5d12;d11;s6s12;s10s21;s13s16s17;d13;s9;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s22;s23;s20;/rC:3.347,5.7313,0;1.7609,6.4344,0;3.7544,6.6502,0;2.1682,7.3533,0;2.4984,-2.2021,0;1.7308,-2.8431,0;2.3523,5.628,0;.9675,4.5052,0;3.167,7.4659,0;1.9471,4.7138,0;.866,3.5104,0;1.1236,-1.3417,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.2232,5.173,0;2.1229,-1.2737,0;1.7787,3.1007,0;.8806,-2.3163,0;2.4503,3.8478,0;0,2.0104,0;-.866,3.5104,0;3.5723,8.3801,0;3.641,5.3268,0;1.2638,6.3806,0;4.2517,6.7018,0;1.8725,7.7565,0;2.9834,-2.3235,0;1.7661,-3.3419,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5572,5.5452,0;-.1107,4.8009,0;-.1489,5.5069,0;.4173,-2.5045,0;2.9476,3.7965,0;2.3882,-.8499,0;
Duplicates	CHEMBL5193649_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193649_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193649_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193649_p7_t0.sdf