CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193325_p0 (2535814)

Formula C₂₉H₃₇ClN₆O₃

MW 553.1

InChIKey WZXPKDANYCNRFJ-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.89

logP 4.228

PSA 99.69

MR 160.624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.24716

PM7_Total_Energy_ev -6330.77508

PM7_Electronic_Energy_ev -64971.59617

PM7_Dipole_Debye 4.73849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 519.55

PM7_COSMO_Volue_cubic_ang 669.82

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 8.213

PM7_Global_Hardness_ev 4.1065

PM7_Global_Softness_ev 0.24351637647631802

PM7_Chemical_Potential_ev -4.9285

PM7_Electronigativity_ev 4.9285

PM7_Back_Donation_Energy_ev -1.026625

PM7_Electrophilicity_ev 2.9575200596615123

OPENEYE_Name (5~{R})-4-[(1~{S},2~{R},6~{R})-5-[(2~{S})-2-(4-chlorophenyl)-3-[(4-methoxycyclohexyl)amino]propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(ccc1C(C(=O)N2CCN(C3C2C3)c4c5c(ncn4)NC(=O)CC5C)CNC6CCC(CC6)OC)Cl

Canonical_SMILES CO[C@@H]1CC[C@@H](CC1)NC[C@@H](C(=O)N1CCN([C@@H]2[C@H]1C2)c1ncnc2c1[C@H](C)CC(=O)N2)c1ccc(cc1)Cl

InChI 1/C29H37ClN6O3/c1-17-13-25(37)34-27-26(17)28(33-16-32-27)35-11-12-36(24-14-23(24)35)29(38)22(18-3-5-19(30)6-4-18)15-31-20-7-9-21(39-2)10-8-20/h3-6,16-17,20-24,31H,7-15H2,1-2H3,(H,32,33,34,37)/f/h34H

InChI_3D 1S/C29H37ClN6O3/c1-17-13-25(37)34-27-26(17)28(33-16-32-27)35-11-12-36(24-14-23(24)35)29(38)22(18-3-5-19(30)6-4-18)15-31-20-7-9-21(39-2)10-8-20/h3-6,16-17,20-24,31H,7-15H2,1-2H3,(H,32,33,34,37)/t17-,20-,21+,22-,23+,24-/m1/s1

AuxInfo 1/1/N:26,27,1,2,3,4,14,15,16,17,19,20,13,18,28,5,21,7,8,24,25,29,22,23,11,6,9,10,12,39,35,30,31,32,33,34,36,37,38/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;;s14;s15;;;s19;s6s13;s18;s18s22;s14s15;s16s17;s21;;;s7s12s28;d5s9;s5d10;s9s11;s10s19s22;s12s20s23;s24s28;d11;d12;s25s27;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s32;s35;/rC:-5.8496,7.1502,0;-4.9793,8.6511,0;-6.7192,7.6544,0;-5.8489,9.1554,0;-3.4748,-.0022,0;-1.739,1.0035,0;-4.984,7.6511,0;-6.7232,8.6596,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.605,6.2717,0;-.0013,1.0057,0;.2208,8.1528,0;-.8906,9.4851,0;.9927,8.7968,0;-.1188,10.129,0;-.8726,4.2694,0;-3.4744,3.769,0;-3.4744,4.7742,0;-.8736,1.5102,0;-1.7394,3.769,0;-1.7394,4.7699,0;-.7169,8.5002,0;.8268,9.7881,0;-1.5193,2.2738,0;3.5768,9.775,0;-2.9685,7.6384,0;-3.4701,6.7733,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6069,5.2717,0;-2.4669,8.5035,0;.866,-.5001,0;-1.7381,6.7701,0;2.5768,9.7797,0;-7.5883,9.1612,0;-5.8498,6.6502,0;-4.5454,8.8997,0;-7.1519,7.404,0;-5.8465,9.6554,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-.0312,7.721,0;.6026,7.83,0;-1.1398,9.9185,0;-1.3606,9.3145,0;1.2406,8.3626,0;1.4637,8.9646,0;.1307,10.5623,0;-.5015,10.4507,0;-.5512,3.8863,0;-.5512,4.6524,0;-3.9666,3.8568,0;-3.6473,3.2998,0;-3.6445,5.2444,0;-3.9669,4.6879,0;-.5528,1.8937,0;-2.1732,4.0177,0;-1.4892,5.2028,0;-.8056,8.0082,0;.914,10.2805,0;-1.1375,2.5966,0;-1.9011,1.9509,0;-1.8422,2.6556,0;3.5744,9.275,0;3.5792,10.2749,0;4.0768,9.7726,0;-3.4011,7.8892,0;-2.536,7.3876,0;-3.7209,6.3408,0;-.8711,-1.0011,0;-2.7161,8.937,0;

Duplicates CHEMBL5193325_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193325_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193325_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193325_p0.sdf

Formula	C₂₉H₃₇ClN₆O₃
MW	553.1
InChIKey	WZXPKDANYCNRFJ-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.89
logP	4.228
PSA	99.69
MR	160.624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.24716
PM7_Total_Energy_ev	-6330.77508
PM7_Electronic_Energy_ev	-64971.59617
PM7_Dipole_Debye	4.73849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	519.55
PM7_COSMO_Volue_cubic_ang	669.82
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	8.213
PM7_Global_Hardness_ev	4.1065
PM7_Global_Softness_ev	0.24351637647631802
PM7_Chemical_Potential_ev	-4.9285
PM7_Electronigativity_ev	4.9285
PM7_Back_Donation_Energy_ev	-1.026625
PM7_Electrophilicity_ev	2.9575200596615123
OPENEYE_Name	(5~{R})-4-[(1~{S},2~{R},6~{R})-5-[(2~{S})-2-(4-chlorophenyl)-3-[(4-methoxycyclohexyl)amino]propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(ccc1C(C(=O)N2CCN(C3C2C3)c4c5c(ncn4)NC(=O)CC5C)CNC6CCC(CC6)OC)Cl
Canonical_SMILES	CO[C@@H]1CC[C@@H](CC1)NC[C@@H](C(=O)N1CCN([C@@H]2[C@H]1C2)c1ncnc2c1[C@H](C)CC(=O)N2)c1ccc(cc1)Cl
InChI	1/C29H37ClN6O3/c1-17-13-25(37)34-27-26(17)28(33-16-32-27)35-11-12-36(24-14-23(24)35)29(38)22(18-3-5-19(30)6-4-18)15-31-20-7-9-21(39-2)10-8-20/h3-6,16-17,20-24,31H,7-15H2,1-2H3,(H,32,33,34,37)/f/h34H
InChI_3D	1S/C29H37ClN6O3/c1-17-13-25(37)34-27-26(17)28(33-16-32-27)35-11-12-36(24-14-23(24)35)29(38)22(18-3-5-19(30)6-4-18)15-31-20-7-9-21(39-2)10-8-20/h3-6,16-17,20-24,31H,7-15H2,1-2H3,(H,32,33,34,37)/t17-,20-,21+,22-,23+,24-/m1/s1
AuxInfo	1/1/N:26,27,1,2,3,4,14,15,16,17,19,20,13,18,28,5,21,7,8,24,25,29,22,23,11,6,9,10,12,39,35,30,31,32,33,34,36,37,38/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;;s14;s15;;;s19;s6s13;s18;s18s22;s14s15;s16s17;s21;;;s7s12s28;d5s9;s5d10;s9s11;s10s19s22;s12s20s23;s24s28;d11;d12;s25s27;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s32;s35;/rC:-5.8496,7.1502,0;-4.9793,8.6511,0;-6.7192,7.6544,0;-5.8489,9.1554,0;-3.4748,-.0022,0;-1.739,1.0035,0;-4.984,7.6511,0;-6.7232,8.6596,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.605,6.2717,0;-.0013,1.0057,0;.2208,8.1528,0;-.8906,9.4851,0;.9927,8.7968,0;-.1188,10.129,0;-.8726,4.2694,0;-3.4744,3.769,0;-3.4744,4.7742,0;-.8736,1.5102,0;-1.7394,3.769,0;-1.7394,4.7699,0;-.7169,8.5002,0;.8268,9.7881,0;-1.5193,2.2738,0;3.5768,9.775,0;-2.9685,7.6384,0;-3.4701,6.7733,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6069,5.2717,0;-2.4669,8.5035,0;.866,-.5001,0;-1.7381,6.7701,0;2.5768,9.7797,0;-7.5883,9.1612,0;-5.8498,6.6502,0;-4.5454,8.8997,0;-7.1519,7.404,0;-5.8465,9.6554,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-.0312,7.721,0;.6026,7.83,0;-1.1398,9.9185,0;-1.3606,9.3145,0;1.2406,8.3626,0;1.4637,8.9646,0;.1307,10.5623,0;-.5015,10.4507,0;-.5512,3.8863,0;-.5512,4.6524,0;-3.9666,3.8568,0;-3.6473,3.2998,0;-3.6445,5.2444,0;-3.9669,4.6879,0;-.5528,1.8937,0;-2.1732,4.0177,0;-1.4892,5.2028,0;-.8056,8.0082,0;.914,10.2805,0;-1.1375,2.5966,0;-1.9011,1.9509,0;-1.8422,2.6556,0;3.5744,9.275,0;3.5792,10.2749,0;4.0768,9.7726,0;-3.4011,7.8892,0;-2.536,7.3876,0;-3.7209,6.3408,0;-.8711,-1.0011,0;-2.7161,8.937,0;
Duplicates	CHEMBL5193325_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193325_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193325_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193325_p0.sdf