CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199985 (2542980)

Formula C₂₅H₂₅N₅O₃

MW 443.5

InChIKey JQWRCQDSGOIIKC-DHDJHLBQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 4.2904

PSA 101.3

MR 126.353

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.11101

PM7_Total_Energy_ev -5222.7347

PM7_Electronic_Energy_ev -45377.05523

PM7_Dipole_Debye 6.15733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 458.1

PM7_COSMO_Volue_cubic_ang 521.07

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -4.5285

PM7_Electronigativity_ev 4.5285

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 2.640993206696716

OPENEYE_Name 1-[4-[(3-hydroxyphenyl)methylamino]-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-yl]-~{N}-methoxy-2-methyl-indole-4-carboxamide

SMILES c1cc(c2cc(n(c2c1)c3nc4c(c(n3)NCc5cccc(c5)O)CCC4)C)C(=O)NOC

Canonical_SMILES CONC(=O)c1cccc2c1cc(n2c1nc(NCc2cccc(c2)O)c2c(n1)CCC2)C

InChI 1/C25H25N5O3/c1-15-12-20-18(24(32)29-33-2)8-5-11-22(20)30(15)25-27-21-10-4-9-19(21)23(28-25)26-14-16-6-3-7-17(31)13-16/h3,5-8,11-13,31H,4,9-10,14H2,1-2H3,(H,29,32)(H,26,27,28)/f/h26,29H

InChI_3D 1S/C25H25N5O3/c1-15-12-20-18(24(32)29-33-2)8-5-11-22(20)30(15)25-27-21-10-4-9-19(21)23(28-25)26-14-16-6-3-7-17(31)13-16/h3,5-8,11-13,31H,4,9-10,14H2,1-2H3,(H,29,32)(H,26,27,28)

AuxInfo 1/1/N:23,24,2,22,1,4,6,3,20,21,5,7,8,25,16,12,14,10,11,9,15,13,17,19,18,29,26,27,30,28,32,31,33/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s7;s3d9;;s4d8;d5s9;d6s8;d11;d7;s11;;s10;s11;s15;s20s21;s16;;s12;s15d18;d17s18;s13s16s18;s17s25;s19;d19;s14;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s32;/rC:0,1.0058,0;-1.2769,3.1441,0;;-.2993,3.3549,0;.868,1.5138,0;-1.9495,3.8911,0;2.6938,-.3125,0;-.6603,5.0521,0;1.736,-.0012,0;.868,-.4978,0;3.6225,4.1762,0;.0124,4.3051,0;1.736,1.0058,0;-1.6446,4.8489,0;4.2954,3.4268,0;3.2858,.5023,0;2.6374,3.9742,0;3.0028,2.268,0;.8675,-1.4978,0;4.1274,5.0475,0;5.216,3.8351,0;5.1122,4.8369,0;4.2858,.5024,0;-.8656,-3.4969,0;.9908,4.5117,0;3.9813,2.4774,0;2.3308,3.0163,0;2.6938,1.3169,0;1.9693,4.7182,0;.0012,-1.9973,0;1.7332,-1.9983,0;-2.3138,5.592,0;.0007,-2.9973,0;-.4337,1.2545,0;-1.4307,2.6684,0;-.4327,-.2506,0;.0353,2.9834,0;.868,2.0138,0;-2.4383,3.7857,0;2.8483,-.788,0;-.5044,5.5272,0;3.671,5.2515,0;4.2826,5.5228,0;5.7053,3.9383,0;5.3699,3.3593,0;5.1651,5.3341,0;5.6122,4.8362,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.1154,-3.0638,0;-.6158,-3.93,0;-1.2988,-3.7467,0;.8876,5.0009,0;1.0941,4.0225,0;2.1244,5.1936,0;-.4317,-1.7471,0;-2.8029,5.488,0;

Duplicates CHEMBL5199985

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199985.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199985.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199985.sdf

Formula	C₂₅H₂₅N₅O₃
MW	443.5
InChIKey	JQWRCQDSGOIIKC-DHDJHLBQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	4.2904
PSA	101.3
MR	126.353
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.11101
PM7_Total_Energy_ev	-5222.7347
PM7_Electronic_Energy_ev	-45377.05523
PM7_Dipole_Debye	6.15733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	458.1
PM7_COSMO_Volue_cubic_ang	521.07
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-4.5285
PM7_Electronigativity_ev	4.5285
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	2.640993206696716
OPENEYE_Name	1-[4-[(3-hydroxyphenyl)methylamino]-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-yl]-~{N}-methoxy-2-methyl-indole-4-carboxamide
SMILES	c1cc(c2cc(n(c2c1)c3nc4c(c(n3)NCc5cccc(c5)O)CCC4)C)C(=O)NOC
Canonical_SMILES	CONC(=O)c1cccc2c1cc(n2c1nc(NCc2cccc(c2)O)c2c(n1)CCC2)C
InChI	1/C25H25N5O3/c1-15-12-20-18(24(32)29-33-2)8-5-11-22(20)30(15)25-27-21-10-4-9-19(21)23(28-25)26-14-16-6-3-7-17(31)13-16/h3,5-8,11-13,31H,4,9-10,14H2,1-2H3,(H,29,32)(H,26,27,28)/f/h26,29H
InChI_3D	1S/C25H25N5O3/c1-15-12-20-18(24(32)29-33-2)8-5-11-22(20)30(15)25-27-21-10-4-9-19(21)23(28-25)26-14-16-6-3-7-17(31)13-16/h3,5-8,11-13,31H,4,9-10,14H2,1-2H3,(H,29,32)(H,26,27,28)
AuxInfo	1/1/N:23,24,2,22,1,4,6,3,20,21,5,7,8,25,16,12,14,10,11,9,15,13,17,19,18,29,26,27,30,28,32,31,33/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s7;s3d9;;s4d8;d5s9;d6s8;d11;d7;s11;;s10;s11;s15;s20s21;s16;;s12;s15d18;d17s18;s13s16s18;s17s25;s19;d19;s14;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s32;/rC:0,1.0058,0;-1.2769,3.1441,0;;-.2993,3.3549,0;.868,1.5138,0;-1.9495,3.8911,0;2.6938,-.3125,0;-.6603,5.0521,0;1.736,-.0012,0;.868,-.4978,0;3.6225,4.1762,0;.0124,4.3051,0;1.736,1.0058,0;-1.6446,4.8489,0;4.2954,3.4268,0;3.2858,.5023,0;2.6374,3.9742,0;3.0028,2.268,0;.8675,-1.4978,0;4.1274,5.0475,0;5.216,3.8351,0;5.1122,4.8369,0;4.2858,.5024,0;-.8656,-3.4969,0;.9908,4.5117,0;3.9813,2.4774,0;2.3308,3.0163,0;2.6938,1.3169,0;1.9693,4.7182,0;.0012,-1.9973,0;1.7332,-1.9983,0;-2.3138,5.592,0;.0007,-2.9973,0;-.4337,1.2545,0;-1.4307,2.6684,0;-.4327,-.2506,0;.0353,2.9834,0;.868,2.0138,0;-2.4383,3.7857,0;2.8483,-.788,0;-.5044,5.5272,0;3.671,5.2515,0;4.2826,5.5228,0;5.7053,3.9383,0;5.3699,3.3593,0;5.1651,5.3341,0;5.6122,4.8362,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.1154,-3.0638,0;-.6158,-3.93,0;-1.2988,-3.7467,0;.8876,5.0009,0;1.0941,4.0225,0;2.1244,5.1936,0;-.4317,-1.7471,0;-2.8029,5.488,0;
Duplicates	CHEMBL5199985
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199985.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199985.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199985.sdf