CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193649_p0_t1 (2536164)

Formula C₁₉H₂₁ClN₅O

MW 370.86

InChIKey GPKAQHBCKHPSSV-RUVYQQRJNA-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 2.98

logP 3.9335

PSA 80.57

MR 105.715

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.73693

PM7_Total_Energy_ev -4102.84807

PM7_Electronic_Energy_ev -32659.30209

PM7_Dipole_Debye 29.99954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.999

PM7_LUMO_Energy_ev -4.798

PM7_COSMO_Area_square_ang 376.83

PM7_COSMO_Volue_cubic_ang 432.51

PM7_Electron_Affinity_ev 4.798

PM7_Ionization_Energy_ev 10.999

PM7_Energy_Gap_ev 6.201

PM7_Global_Hardness_ev 3.1005

PM7_Global_Softness_ev 0.32252862441541685

PM7_Chemical_Potential_ev -7.8985

PM7_Electronigativity_ev 7.8985

PM7_Back_Donation_Energy_ev -0.775125

PM7_Electrophilicity_ev 10.060684123528462

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

SMILES c1cc(ccc1c2c(c([nH]n2)C(=O)N3CCC(CC3)c4[nH]cc[nH+]4)C)Cl

Canonical_SMILES O=C(c1[nH]nc(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/h21-22,24H/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:19,1,2,3,4,14,15,5,6,16,17,8,7,18,9,10,11,12,13,26,21,23,20,22,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(21,22)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNN+NOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s3d4;s7s8;d8;;s11;;;s14;s15;s12s14s15;s8;d10;s5s12;s11s20;s6d12;s13s16s17;d13;s9;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s21;s22;s23;/rC:1.7617,6.4336,0;3.3478,5.7305,0;2.1691,7.3526,0;3.7552,6.6495,0;2.4984,-2.2021,0;1.7308,-2.8431,0;2.3531,5.6273,0;.9695,4.5065,0;3.1679,7.4652,0;1.9479,4.7131,0;.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;;.2264,5.1757,0;2.4521,3.849,0;2.1229,-1.2737,0;1.7805,3.1019,0;.8806,-2.3163,0;0,2.0104,0;-.866,3.5104,0;3.5731,8.3794,0;1.2646,6.3798,0;3.6418,5.326,0;1.8733,7.7557,0;4.2525,6.7011,0;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;-.1082,4.8042,0;.561,5.5473,0;-.1451,5.5104,0;2.3882,-.8499,0;1.8844,2.6128,0;.4173,-2.5045,0;

Duplicates CHEMBL5193649_p0_t1;CHEMBL5193649_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193649_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193649_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193649_p0_t1.sdf

Formula	C₁₉H₂₁ClN₅O
MW	370.86
InChIKey	GPKAQHBCKHPSSV-RUVYQQRJNA-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	2.98
logP	3.9335
PSA	80.57
MR	105.715
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.73693
PM7_Total_Energy_ev	-4102.84807
PM7_Electronic_Energy_ev	-32659.30209
PM7_Dipole_Debye	29.99954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.999
PM7_LUMO_Energy_ev	-4.798
PM7_COSMO_Area_square_ang	376.83
PM7_COSMO_Volue_cubic_ang	432.51
PM7_Electron_Affinity_ev	4.798
PM7_Ionization_Energy_ev	10.999
PM7_Energy_Gap_ev	6.201
PM7_Global_Hardness_ev	3.1005
PM7_Global_Softness_ev	0.32252862441541685
PM7_Chemical_Potential_ev	-7.8985
PM7_Electronigativity_ev	7.8985
PM7_Back_Donation_Energy_ev	-0.775125
PM7_Electrophilicity_ev	10.060684123528462
OPENEYE_Name	[3-(4-chlorophenyl)-4-methyl-1~{H}-pyrazol-5-yl]-[4-(1~{H}-imidazol-3-ium-2-yl)-1-piperidyl]methanone
SMILES	c1cc(ccc1c2c(c([nH]n2)C(=O)N3CCC(CC3)c4[nH]cc[nH+]4)C)Cl
Canonical_SMILES	O=C(c1[nH]nc(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/h21-22,24H/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:19,1,2,3,4,14,15,5,6,16,17,8,7,18,9,10,11,12,13,26,21,23,20,22,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(21,22)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNN+NOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s3d4;s7s8;d8;;s11;;;s14;s15;s12s14s15;s8;d10;s5s12;s11s20;s6d12;s13s16s17;d13;s9;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s21;s22;s23;/rC:1.7617,6.4336,0;3.3478,5.7305,0;2.1691,7.3526,0;3.7552,6.6495,0;2.4984,-2.2021,0;1.7308,-2.8431,0;2.3531,5.6273,0;.9695,4.5065,0;3.1679,7.4652,0;1.9479,4.7131,0;.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;;.2264,5.1757,0;2.4521,3.849,0;2.1229,-1.2737,0;1.7805,3.1019,0;.8806,-2.3163,0;0,2.0104,0;-.866,3.5104,0;3.5731,8.3794,0;1.2646,6.3798,0;3.6418,5.326,0;1.8733,7.7557,0;4.2525,6.7011,0;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;-.1082,4.8042,0;.561,5.5473,0;-.1451,5.5104,0;2.3882,-.8499,0;1.8844,2.6128,0;.4173,-2.5045,0;
Duplicates	CHEMBL5193649_p0_t1;CHEMBL5193649_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193649_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193649_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193649_p0_t1.sdf