CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199110_s0 (2542054)

Formula C₂₆H₂₆N₄O₃

MW 442.52

InChIKey ZMWGFJRACNKHDY-LBOYIXSDNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.73

logP 4.8666

PSA 83.89

MR 134.973

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.64829

PM7_Total_Energy_ev -5174.14974

PM7_Electronic_Energy_ev -44956.30052

PM7_Dipole_Debye 4.8003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 468.27

PM7_COSMO_Volue_cubic_ang 535.99

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -4.629

PM7_Electronigativity_ev 4.629

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 2.7275510437881874

OPENEYE_Name ~{tert}-butyl ~{N}-[4-[(3~{S})-3-phenyl-2-(pyridine-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate

SMILES c1ccc(cc1)C2CC(=NN2C(=O)c3ccccn3)c4ccc(cc4)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)Nc1ccc(cc1)C1=NN([C@@H](C1)c1ccccc1)C(=O)c1ccccn1

InChI 1/C26H26N4O3/c1-26(2,3)33-25(32)28-20-14-12-18(13-15-20)22-17-23(19-9-5-4-6-10-19)30(29-22)24(31)21-11-7-8-16-27-21/h4-16,23H,17H2,1-3H3,(H,28,32)/f/h28H

InChI_3D 1S/C26H26N4O3/c1-26(2,3)33-25(32)28-20-14-12-18(13-15-20)22-17-23(19-9-5-4-6-10-19)30(29-22)24(31)21-11-7-8-16-27-21/h4-16,23H,17H2,1-3H3,(H,28,32)/t23-/m0/s1

AuxInfo 1/1/N:23,24,25,1,2,3,4,5,8,9,12,6,7,10,11,13,21,14,15,16,17,18,22,19,20,26,27,30,28,29,31,32,33/E:(1,2,3)(5,6)(9,10)(12,13)(14,15)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12;s14;s17;;s18;s15s21;;;;s23s24s25;d13s17;d18;s19s22s28;s16s20;d19;d20;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;/rC:5.9909,5.0993,0;5.8842,4.105,0;5.1866,5.6936,0;;-.8675,.4975,0;-.3339,5.2555,0;1.0756,6.2674,0;4.9638,3.7008,0;4.2662,5.2894,0;-.9201,6.0721,0;.4894,7.0839,0;.8675,.4975,0;-.8675,1.5027,0;.661,5.3573,0;4.1502,4.291,0;-.5114,6.9905,0;.8675,1.5027,0;1.2442,4.545,0;1.735,2.0001,0;-.6827,8.714,0;2.2457,4.5405,0;2.5479,3.5873,0;-.442,11.3488,0;.0573,10.0257,0;-1.7652,10.8495,0;-.8539,10.4376,0;0,2.0104,0;.9281,3.5946,0;1.7379,3.0001,0;-1.0946,7.8028,0;2.5995,1.4976,0;.3124,8.8129,0;-1.2659,9.5264,0;6.4487,5.3004,0;6.2876,3.8097,0;5.2421,6.1905,0;0,-.5,0;-1.3001,.2469,0;-.5392,4.7996,0;1.5732,6.3161,0;4.9105,3.2037,0;3.8641,5.5865,0;-1.4175,6.0212,0;.6967,7.5389,0;1.3001,.2469,0;-1.3012,1.7514,0;2.196,5.038,0;2.7354,4.6414,0;2.7966,3.1535,0;-.8976,11.5548,0;.0136,11.1428,0;-.2361,11.8044,0;-.1487,9.57,0;.2632,10.4813,0;.5129,9.8197,0;-1.9711,10.3939,0;-1.5592,11.3051,0;-2.2208,11.0555,0;-1.5922,7.7534,0;

Duplicates CHEMBL5199110_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199110_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199110_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199110_s0.sdf

Formula	C₂₆H₂₆N₄O₃
MW	442.52
InChIKey	ZMWGFJRACNKHDY-LBOYIXSDNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.73
logP	4.8666
PSA	83.89
MR	134.973
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.64829
PM7_Total_Energy_ev	-5174.14974
PM7_Electronic_Energy_ev	-44956.30052
PM7_Dipole_Debye	4.8003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	468.27
PM7_COSMO_Volue_cubic_ang	535.99
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-4.629
PM7_Electronigativity_ev	4.629
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	2.7275510437881874
OPENEYE_Name	~{tert}-butyl ~{N}-[4-[(3~{S})-3-phenyl-2-(pyridine-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate
SMILES	c1ccc(cc1)C2CC(=NN2C(=O)c3ccccn3)c4ccc(cc4)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)Nc1ccc(cc1)C1=NN([C@@H](C1)c1ccccc1)C(=O)c1ccccn1
InChI	1/C26H26N4O3/c1-26(2,3)33-25(32)28-20-14-12-18(13-15-20)22-17-23(19-9-5-4-6-10-19)30(29-22)24(31)21-11-7-8-16-27-21/h4-16,23H,17H2,1-3H3,(H,28,32)/f/h28H
InChI_3D	1S/C26H26N4O3/c1-26(2,3)33-25(32)28-20-14-12-18(13-15-20)22-17-23(19-9-5-4-6-10-19)30(29-22)24(31)21-11-7-8-16-27-21/h4-16,23H,17H2,1-3H3,(H,28,32)/t23-/m0/s1
AuxInfo	1/1/N:23,24,25,1,2,3,4,5,8,9,12,6,7,10,11,13,21,14,15,16,17,18,22,19,20,26,27,30,28,29,31,32,33/E:(1,2,3)(5,6)(9,10)(12,13)(14,15)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12;s14;s17;;s18;s15s21;;;;s23s24s25;d13s17;d18;s19s22s28;s16s20;d19;d20;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;/rC:5.9909,5.0993,0;5.8842,4.105,0;5.1866,5.6936,0;;-.8675,.4975,0;-.3339,5.2555,0;1.0756,6.2674,0;4.9638,3.7008,0;4.2662,5.2894,0;-.9201,6.0721,0;.4894,7.0839,0;.8675,.4975,0;-.8675,1.5027,0;.661,5.3573,0;4.1502,4.291,0;-.5114,6.9905,0;.8675,1.5027,0;1.2442,4.545,0;1.735,2.0001,0;-.6827,8.714,0;2.2457,4.5405,0;2.5479,3.5873,0;-.442,11.3488,0;.0573,10.0257,0;-1.7652,10.8495,0;-.8539,10.4376,0;0,2.0104,0;.9281,3.5946,0;1.7379,3.0001,0;-1.0946,7.8028,0;2.5995,1.4976,0;.3124,8.8129,0;-1.2659,9.5264,0;6.4487,5.3004,0;6.2876,3.8097,0;5.2421,6.1905,0;0,-.5,0;-1.3001,.2469,0;-.5392,4.7996,0;1.5732,6.3161,0;4.9105,3.2037,0;3.8641,5.5865,0;-1.4175,6.0212,0;.6967,7.5389,0;1.3001,.2469,0;-1.3012,1.7514,0;2.196,5.038,0;2.7354,4.6414,0;2.7966,3.1535,0;-.8976,11.5548,0;.0136,11.1428,0;-.2361,11.8044,0;-.1487,9.57,0;.2632,10.4813,0;.5129,9.8197,0;-1.9711,10.3939,0;-1.5592,11.3051,0;-2.2208,11.0555,0;-1.5922,7.7534,0;
Duplicates	CHEMBL5199110_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199110_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199110_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199110_s0.sdf