CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02388_p7 (2654)

Formula C₂₇H₃₅Cl₂N₆

MW 514.52

InChIKey UQFRSHRWRKYNDE-LITCCSKVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.5

logP 7.5515

PSA 72.24

MR 150.571

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.4648

PM7_Total_Energy_ev -5433.5138

PM7_Electronic_Energy_ev -56624.7595

PM7_Dipole_Debye 29.70304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.769

PM7_LUMO_Energy_ev -3.69

PM7_COSMO_Area_square_ang 490.38

PM7_COSMO_Volue_cubic_ang 637.53

PM7_Electron_Affinity_ev 3.69

PM7_Ionization_Energy_ev 10.769

PM7_Energy_Gap_ev 7.079

PM7_Global_Hardness_ev 3.5395

PM7_Global_Softness_ev 0.28252578047746857

PM7_Chemical_Potential_ev -7.2295

PM7_Electronigativity_ev 7.2295

PM7_Back_Donation_Energy_ev -0.884875

PM7_Electrophilicity_ev 7.38319963977963

OPENEYE_Name ~{N}-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-piperidin-1-ium-4-yl-3-propyl-imidazol-4-yl]pyrimidin-2-amine

SMILES c1cc(c(cc1c2c(n(c(n2)C3CC[NH2+]CC3)CCC)c4ccnc(n4)NC5CCCCC5)Cl)Cl

Canonical_SMILES CCCn1c(nc(c1c1ccnc(n1)NC1CCCCC1)c1ccc(c(c1)Cl)Cl)C1CC[NH2+]CC1

InChI 1/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)/p+1/fC27H35Cl2N6/h30,32H/q+1

InChI_3D 1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)/p+1

AuxInfo 1/1/N:25,26,14,15,16,17,18,1,2,19,20,3,21,22,5,27,4,23,6,24,7,8,9,10,11,12,13,34,35,32,28,33,30,29,31/E:(4,5)(6,7)(10,11)(13,14)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s2;s4d7;s3;s6;s9d10;;;;s14;s14;s15;s16;;;s19;s20;s12s19s20;s17s18;;s25;s26;s5d13;s10d12;d9s13;s11s12s27;s21s22;s13s24;s7;s8;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s32;s33;s32;/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;3.907,4.7863,0;4.2472,3.846,0;2.9236,4.9676,0;3.5974,3.0791,0;2.2737,4.2008,0;-1.489,-5.0131,0;.2417,-4.8908,0;-1.4181,-6.0158,0;.3126,-5.8935,0;-.6587,-4.4557,0;2.6073,3.2526,0;-2.7957,-1.1528,0;-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;3.91,5.2863,0;4.3998,4.8713,0;4.681,4.0947,0;4.5671,3.4617,0;2.492,5.2202,0;3.0978,5.4363,0;4.0297,2.8278,0;3.4259,2.6094,0;1.8385,3.9546,0;1.955,4.586,0;-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;2.1143,3.1691,0;-2.9508,-1.6281,0;-2.6407,-.6774,0;-3.2711,-.9977,0;-2.0001,-1.9382,0;-1.69,-.9875,0;-1.0494,-2.2483,0;-.7393,-1.2976,0;-.8113,-6.8652,0;3.0346,1.2513,0;-.1687,-6.8198,0;

Duplicates DB02388_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02388_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02388_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02388_p7.sdf

Formula	C₂₇H₃₅Cl₂N₆
MW	514.52
InChIKey	UQFRSHRWRKYNDE-LITCCSKVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.5
logP	7.5515
PSA	72.24
MR	150.571
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.4648
PM7_Total_Energy_ev	-5433.5138
PM7_Electronic_Energy_ev	-56624.7595
PM7_Dipole_Debye	29.70304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.769
PM7_LUMO_Energy_ev	-3.69
PM7_COSMO_Area_square_ang	490.38
PM7_COSMO_Volue_cubic_ang	637.53
PM7_Electron_Affinity_ev	3.69
PM7_Ionization_Energy_ev	10.769
PM7_Energy_Gap_ev	7.079
PM7_Global_Hardness_ev	3.5395
PM7_Global_Softness_ev	0.28252578047746857
PM7_Chemical_Potential_ev	-7.2295
PM7_Electronigativity_ev	7.2295
PM7_Back_Donation_Energy_ev	-0.884875
PM7_Electrophilicity_ev	7.38319963977963
OPENEYE_Name	~{N}-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-piperidin-1-ium-4-yl-3-propyl-imidazol-4-yl]pyrimidin-2-amine
SMILES	c1cc(c(cc1c2c(n(c(n2)C3CC[NH2+]CC3)CCC)c4ccnc(n4)NC5CCCCC5)Cl)Cl
Canonical_SMILES	CCCn1c(nc(c1c1ccnc(n1)NC1CCCCC1)c1ccc(c(c1)Cl)Cl)C1CC[NH2+]CC1
InChI	1/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)/p+1/fC27H35Cl2N6/h30,32H/q+1
InChI_3D	1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)/p+1
AuxInfo	1/1/N:25,26,14,15,16,17,18,1,2,19,20,3,21,22,5,27,4,23,6,24,7,8,9,10,11,12,13,34,35,32,28,33,30,29,31/E:(4,5)(6,7)(10,11)(13,14)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s2;s4d7;s3;s6;s9d10;;;;s14;s14;s15;s16;;;s19;s20;s12s19s20;s17s18;;s25;s26;s5d13;s10d12;d9s13;s11s12s27;s21s22;s13s24;s7;s8;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s32;s33;s32;/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;3.907,4.7863,0;4.2472,3.846,0;2.9236,4.9676,0;3.5974,3.0791,0;2.2737,4.2008,0;-1.489,-5.0131,0;.2417,-4.8908,0;-1.4181,-6.0158,0;.3126,-5.8935,0;-.6587,-4.4557,0;2.6073,3.2526,0;-2.7957,-1.1528,0;-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;3.91,5.2863,0;4.3998,4.8713,0;4.681,4.0947,0;4.5671,3.4617,0;2.492,5.2202,0;3.0978,5.4363,0;4.0297,2.8278,0;3.4259,2.6094,0;1.8385,3.9546,0;1.955,4.586,0;-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;2.1143,3.1691,0;-2.9508,-1.6281,0;-2.6407,-.6774,0;-3.2711,-.9977,0;-2.0001,-1.9382,0;-1.69,-.9875,0;-1.0494,-2.2483,0;-.7393,-1.2976,0;-.8113,-6.8652,0;3.0346,1.2513,0;-.1687,-6.8198,0;
Duplicates	DB02388_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02388_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02388_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02388_p7.sdf