CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03084_p0 (3361)

Formula C₂₅H₃₀Cl₂N₆

MW 485.46

InChIKey XCTKFTOEAKJMII-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 6.1183

PSA 58.87

MR 140.089

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.80331

PM7_Total_Energy_ev -5125.10317

PM7_Electronic_Energy_ev -49620.233

PM7_Dipole_Debye 8.74296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 474.95

PM7_COSMO_Volue_cubic_ang 580.56

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.797390521652315

OPENEYE_Name ~{N}-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine

SMILES c1cc(c(cc1c2c(n(c(n2)C3CCN(CC3)C)CCC)c4ccnc(n4)NC5CC5)Cl)Cl

Canonical_SMILES CCCn1c(nc(c1c1ccnc(n1)NC1CC1)c1ccc(c(c1)Cl)Cl)C1CCN(CC1)C

InChI 1/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)/f/h29H

InChI_3D 1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)

AuxInfo 1/1/N:22,23,24,1,14,15,2,3,16,17,5,25,18,19,4,20,6,21,7,8,9,10,11,12,13,32,33,26,31,28,27,30,29/E:(5,6)(9,10)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s2;s4d7;s3;s6;s9d10;;;;s14;;;s16;s17;s12s16s17;s14s15;;;s22;s24;s5d13;s10d12;d9s13;s11s12s25;s18s19s23;s13s21;s7;s8;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s31;/rC:4.0869,-2.2061,0;5.0388,-1.8996,0;;3.5504,-.556,0;0,1.0051,0;3.3416,-1.5393,0;5.2476,-.9163,0;4.5044,-.2395,0;.8674,-.4976,0;1.6782,-2.0829,0;.8674,-1.4976,0;.3675,-3.0381,0;1.7348,1.0051,0;3.5922,2.6744,0;2.9519,3.4426,0;-1.489,-5.0131,0;.2417,-4.8908,0;-1.4181,-6.0158,0;.3126,-5.8935,0;-.6587,-4.4557,0;2.6052,2.5026,0;-2.7957,-1.1528,0;-.4465,-7.4586,0;-1.845,-1.4629,0;-.8943,-1.773,0;.8674,1.5126,0;1.3691,-3.0354,0;1.7348,0,0;.0564,-2.0831,0;-.517,-6.4611,0;2.6023,1.5026,0;6.1994,-.6098,0;4.7121,.7387,0;3.9831,-2.6952,0;5.41,-2.2346,0;-.4327,-.2506,0;3.1777,-.2227,0;-.4337,1.2538,0;4.0259,2.9232,0;3.762,2.2042,0;2.5199,3.6943,0;3.2747,3.8244,0;-1.6918,-4.5561,0;-1.9741,-5.1339,0;.7391,-4.9422,0;.3783,-4.4098,0;-1.9153,-5.9629,0;-1.5574,-6.496,0;.5181,-6.3493,0;.7974,-5.7712,0;-1.0059,-4.0959,0;2.1131,2.5912,0;-2.9508,-1.6281,0;-2.6407,-.6774,0;-3.2711,-.9977,0;-.9452,-7.4938,0;.0523,-7.4233,0;-.4112,-7.9573,0;-2.0001,-1.9382,0;-1.69,-.9875,0;-1.0494,-2.2483,0;-.7393,-1.2976,0;3.0346,1.2513,0;

Duplicates DB03084_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03084_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03084_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03084_p0.sdf

Formula	C₂₅H₃₀Cl₂N₆
MW	485.46
InChIKey	XCTKFTOEAKJMII-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	6.1183
PSA	58.87
MR	140.089
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.80331
PM7_Total_Energy_ev	-5125.10317
PM7_Electronic_Energy_ev	-49620.233
PM7_Dipole_Debye	8.74296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	474.95
PM7_COSMO_Volue_cubic_ang	580.56
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.797390521652315
OPENEYE_Name	~{N}-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methyl-4-piperidyl)-3-propyl-imidazol-4-yl]pyrimidin-2-amine
SMILES	c1cc(c(cc1c2c(n(c(n2)C3CCN(CC3)C)CCC)c4ccnc(n4)NC5CC5)Cl)Cl
Canonical_SMILES	CCCn1c(nc(c1c1ccnc(n1)NC1CC1)c1ccc(c(c1)Cl)Cl)C1CCN(CC1)C
InChI	1/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)/f/h29H
InChI_3D	1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)
AuxInfo	1/1/N:22,23,24,1,14,15,2,3,16,17,5,25,18,19,4,20,6,21,7,8,9,10,11,12,13,32,33,26,31,28,27,30,29/E:(5,6)(9,10)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s2;s4d7;s3;s6;s9d10;;;;s14;;;s16;s17;s12s16s17;s14s15;;;s22;s24;s5d13;s10d12;d9s13;s11s12s25;s18s19s23;s13s21;s7;s8;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s31;/rC:4.0869,-2.2061,0;5.0388,-1.8996,0;;3.5504,-.556,0;0,1.0051,0;3.3416,-1.5393,0;5.2476,-.9163,0;4.5044,-.2395,0;.8674,-.4976,0;1.6782,-2.0829,0;.8674,-1.4976,0;.3675,-3.0381,0;1.7348,1.0051,0;3.5922,2.6744,0;2.9519,3.4426,0;-1.489,-5.0131,0;.2417,-4.8908,0;-1.4181,-6.0158,0;.3126,-5.8935,0;-.6587,-4.4557,0;2.6052,2.5026,0;-2.7957,-1.1528,0;-.4465,-7.4586,0;-1.845,-1.4629,0;-.8943,-1.773,0;.8674,1.5126,0;1.3691,-3.0354,0;1.7348,0,0;.0564,-2.0831,0;-.517,-6.4611,0;2.6023,1.5026,0;6.1994,-.6098,0;4.7121,.7387,0;3.9831,-2.6952,0;5.41,-2.2346,0;-.4327,-.2506,0;3.1777,-.2227,0;-.4337,1.2538,0;4.0259,2.9232,0;3.762,2.2042,0;2.5199,3.6943,0;3.2747,3.8244,0;-1.6918,-4.5561,0;-1.9741,-5.1339,0;.7391,-4.9422,0;.3783,-4.4098,0;-1.9153,-5.9629,0;-1.5574,-6.496,0;.5181,-6.3493,0;.7974,-5.7712,0;-1.0059,-4.0959,0;2.1131,2.5912,0;-2.9508,-1.6281,0;-2.6407,-.6774,0;-3.2711,-.9977,0;-.9452,-7.4938,0;.0523,-7.4233,0;-.4112,-7.9573,0;-2.0001,-1.9382,0;-1.69,-.9875,0;-1.0494,-2.2483,0;-.7393,-1.2976,0;3.0346,1.2513,0;
Duplicates	DB03084_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03084_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03084_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03084_p0.sdf