CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111648_s0_p7 (12708)

Formula C₃₀H₄₅Cl₂N₇O₅

MW 654.64

InChIKey APQVCZXWHWWQGH-SJPHKVPDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 92

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.49

logP 3.7798

PSA 174.33

MR 180.784

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.82712

PM7_Total_Energy_ev -7607.67693

PM7_Electronic_Energy_ev -89819.7706

PM7_Dipole_Debye 3.89285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 540.17

PM7_COSMO_Volue_cubic_ang 788.6

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 2.3034154766154944

OPENEYE_Name (2~{R})-1-[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate

SMILES c1cc(ccc1CCCC(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)[O-])CCCNC(=[NH2+])N)N(CCCl)CCCl

Canonical_SMILES ClCCN(c1ccc(cc1)CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)O)CCCNC(=[NH2])N)CCCl

InChI 1/C30H45Cl2N7O5/c31-14-19-37(20-15-32)22-12-10-21(11-13-22)5-1-9-26(40)38-17-3-7-24(38)27(41)36-23(6-2-16-35-30(33)34)28(42)39-18-4-8-25(39)29(43)44/h10-13,23-25H,1-9,14-20H2,(H,36,41)(H,43,44)(H4,33,34,35)/f/h35-36H,33-34H2

InChI_3D 1S/C30H46Cl2N7O5/c31-14-19-37(20-15-32)22-12-10-21(11-13-22)5-1-9-26(40)38-17-3-7-24(38)27(41)36-23(6-2-16-35-30(33)34)28(42)39-18-4-8-25(39)29(43)44/h10-13,23-25,35H,1-9,14-20,33-34H2,(H,36,41)(H,43,44)/t23-,24-,25+/m0/s1

AuxInfo 1/1/N:22,23,12,13,20,24,14,15,21,1,2,3,4,28,29,25,16,17,26,27,5,6,30,18,19,9,7,10,8,11,43,44,31,34,36,35,37,32,33,40,38,41,39,42/E:(10,11)(12,13)(14,15)(19,20)(31,32)(33,34)(43,44)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOO-ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s12;s13;s12;s13;s7s14;s8s15;s5;s9;s20s21;;s23;s23;;;s26;s27;s10s24;d11;s9s16s18;s10s17s19;s11;s7s30;s11s25;s6s26s27;d7;d8;d9;d10;s8;s28;s29;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s34;s34;s35;s36;s31;/rC:-3.8317,4.0335,0;-2.9665,5.5373,0;-4.703,4.5347,0;-3.8378,6.0386,0;-2.9679,4.5373,0;-4.7105,5.5398,0;2.9108,.2372,0;8.1791,-2.0423,0;.4993,2.5426,0;5.5465,.007,0;5.6806,4.8767,0;;5.3073,-2.5731,0;1.0015,0,0;6.3036,-2.4717,0;-.3065,.9518,0;4.906,-1.6573,0;1.3133,.9518,0;6.5174,-1.4932,0;-2.1011,4.0386,0;-.3675,3.0413,0;-1.2343,3.54,0;5.4503,2.241,0;5.042,1.3281,0;5.8586,3.1538,0;-6.4425,5.5372,0;-5.5788,7.0385,0;-7.3078,5.0359,0;-5.5803,8.0385,0;4.6336,.4153,0;4.6859,4.7739,0;.5008,1.5426,0;5.6493,-.9877,0;6.0889,5.7895,0;3.7208,.8236,0;6.2669,4.0666,0;-5.5773,6.0385,0;3.0136,-.7575,0;8.3821,-3.0215,0;1.3645,3.0439,0;6.3565,.5933,0;8.9255,-1.3769,0;-8.173,4.5345,0;-5.5819,9.0385,0;-3.8302,3.5335,0;-2.5335,5.7874,0;-5.1349,4.2828,0;-3.8371,6.5386,0;.0518,-.4973,0;-.4893,-.1031,0;5.4092,-3.0626,0;4.831,-2.7253,0;1.4904,-.1047,0;.9488,-.4972,0;6.8006,-2.5264,0;6.3016,-2.9717,0;-.7634,.7487,0;-.5571,1.3845,0;4.472,-1.9056,0;4.6128,-1.2522,0;1.5638,1.3845,0;6.7228,-1.0373,0;-1.8518,4.472,0;-2.3504,3.6052,0;-.1182,3.4747,0;-.6169,2.6079,0;-1.4836,3.1066,0;-.985,3.9733,0;5.9067,2.0368,0;4.9939,2.4451,0;5.4984,1.124,0;4.5855,1.5323,0;6.315,2.9496,0;5.4022,3.358,0;-6.6932,5.9698,0;-6.1919,5.1046,0;-5.0788,7.0393,0;-6.0788,7.0377,0;-7.5584,5.4685,0;-7.0571,4.6032,0;-5.0803,8.0393,0;-6.0803,8.0377,0;4.4295,-.0411,0;4.3927,5.1789,0;5.7957,6.1945,0;6.5862,5.8409,0;3.6694,1.321,0;6.7643,4.118,0;4.4817,4.3175,0;

Duplicates CHEMBL111648_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111648_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111648_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111648_s0_p7.sdf

Formula	C₃₀H₄₅Cl₂N₇O₅
MW	654.64
InChIKey	APQVCZXWHWWQGH-SJPHKVPDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	92
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.49
logP	3.7798
PSA	174.33
MR	180.784
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.82712
PM7_Total_Energy_ev	-7607.67693
PM7_Electronic_Energy_ev	-89819.7706
PM7_Dipole_Debye	3.89285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	540.17
PM7_COSMO_Volue_cubic_ang	788.6
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	2.3034154766154944
OPENEYE_Name	(2~{R})-1-[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate
SMILES	c1cc(ccc1CCCC(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)[O-])CCCNC(=[NH2+])N)N(CCCl)CCCl
Canonical_SMILES	ClCCN(c1ccc(cc1)CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)O)CCCNC(=[NH2])N)CCCl
InChI	1/C30H45Cl2N7O5/c31-14-19-37(20-15-32)22-12-10-21(11-13-22)5-1-9-26(40)38-17-3-7-24(38)27(41)36-23(6-2-16-35-30(33)34)28(42)39-18-4-8-25(39)29(43)44/h10-13,23-25H,1-9,14-20H2,(H,36,41)(H,43,44)(H4,33,34,35)/f/h35-36H,33-34H2
InChI_3D	1S/C30H46Cl2N7O5/c31-14-19-37(20-15-32)22-12-10-21(11-13-22)5-1-9-26(40)38-17-3-7-24(38)27(41)36-23(6-2-16-35-30(33)34)28(42)39-18-4-8-25(39)29(43)44/h10-13,23-25,35H,1-9,14-20,33-34H2,(H,36,41)(H,43,44)/t23-,24-,25+/m0/s1
AuxInfo	1/1/N:22,23,12,13,20,24,14,15,21,1,2,3,4,28,29,25,16,17,26,27,5,6,30,18,19,9,7,10,8,11,43,44,31,34,36,35,37,32,33,40,38,41,39,42/E:(10,11)(12,13)(14,15)(19,20)(31,32)(33,34)(43,44)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOO-ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s12;s13;s12;s13;s7s14;s8s15;s5;s9;s20s21;;s23;s23;;;s26;s27;s10s24;d11;s9s16s18;s10s17s19;s11;s7s30;s11s25;s6s26s27;d7;d8;d9;d10;s8;s28;s29;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s34;s34;s35;s36;s31;/rC:-3.8317,4.0335,0;-2.9665,5.5373,0;-4.703,4.5347,0;-3.8378,6.0386,0;-2.9679,4.5373,0;-4.7105,5.5398,0;2.9108,.2372,0;8.1791,-2.0423,0;.4993,2.5426,0;5.5465,.007,0;5.6806,4.8767,0;;5.3073,-2.5731,0;1.0015,0,0;6.3036,-2.4717,0;-.3065,.9518,0;4.906,-1.6573,0;1.3133,.9518,0;6.5174,-1.4932,0;-2.1011,4.0386,0;-.3675,3.0413,0;-1.2343,3.54,0;5.4503,2.241,0;5.042,1.3281,0;5.8586,3.1538,0;-6.4425,5.5372,0;-5.5788,7.0385,0;-7.3078,5.0359,0;-5.5803,8.0385,0;4.6336,.4153,0;4.6859,4.7739,0;.5008,1.5426,0;5.6493,-.9877,0;6.0889,5.7895,0;3.7208,.8236,0;6.2669,4.0666,0;-5.5773,6.0385,0;3.0136,-.7575,0;8.3821,-3.0215,0;1.3645,3.0439,0;6.3565,.5933,0;8.9255,-1.3769,0;-8.173,4.5345,0;-5.5819,9.0385,0;-3.8302,3.5335,0;-2.5335,5.7874,0;-5.1349,4.2828,0;-3.8371,6.5386,0;.0518,-.4973,0;-.4893,-.1031,0;5.4092,-3.0626,0;4.831,-2.7253,0;1.4904,-.1047,0;.9488,-.4972,0;6.8006,-2.5264,0;6.3016,-2.9717,0;-.7634,.7487,0;-.5571,1.3845,0;4.472,-1.9056,0;4.6128,-1.2522,0;1.5638,1.3845,0;6.7228,-1.0373,0;-1.8518,4.472,0;-2.3504,3.6052,0;-.1182,3.4747,0;-.6169,2.6079,0;-1.4836,3.1066,0;-.985,3.9733,0;5.9067,2.0368,0;4.9939,2.4451,0;5.4984,1.124,0;4.5855,1.5323,0;6.315,2.9496,0;5.4022,3.358,0;-6.6932,5.9698,0;-6.1919,5.1046,0;-5.0788,7.0393,0;-6.0788,7.0377,0;-7.5584,5.4685,0;-7.0571,4.6032,0;-5.0803,8.0393,0;-6.0803,8.0377,0;4.4295,-.0411,0;4.3927,5.1789,0;5.7957,6.1945,0;6.5862,5.8409,0;3.6694,1.321,0;6.7643,4.118,0;4.4817,4.3175,0;
Duplicates	CHEMBL111648_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111648_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111648_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111648_s0_p7.sdf