CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192661_m2_p7 (2535073)

Formula C₃₃H₄₁N₆O₃

MW 569.73

InChIKey TWGBCWPVSXOFJJ-QLDLPADLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 89

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.02

logP 4.3734

PSA 98.38

MR 173.618

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.54256

PM7_Total_Energy_ev -6600.54402

PM7_Electronic_Energy_ev -76530.7855

PM7_Dipole_Debye 9.70119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.314

PM7_LUMO_Energy_ev -2.977

PM7_COSMO_Area_square_ang 508.89

PM7_COSMO_Volue_cubic_ang 708.05

PM7_Electron_Affinity_ev 2.977

PM7_Ionization_Energy_ev 10.314

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -6.6455

PM7_Electronigativity_ev 6.6455

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 6.019172720457953

OPENEYE_Name (1~{R},3~{R})-~{N}-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopropoxy]phenyl]-~{N}-[[4-(1~{H}-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide

SMILES c1cc(cc(c1)OC2(CC2)C(=O)N3CC[NH2+]CC3)N4CCCC(C4)C(=O)N(C5CC5)Cc6ccc(cc6)c7cn[nH]c7

Canonical_SMILES O=C(N(C1CC1)Cc1ccc(cc1)c1c[nH]nc1)[C@@H]1CCCN(C1)c1cccc(c1)OC1(CC1)C(=O)N1CC[NH2+]CC1

InChI 1/C33H40N6O3/c40-31(39(28-10-11-28)22-24-6-8-25(9-7-24)27-20-35-36-21-27)26-3-2-16-38(23-26)29-4-1-5-30(19-29)42-33(12-13-33)32(41)37-17-14-34-15-18-37/h1,4-9,19-21,26,28,34H,2-3,10-18,22-23H2,(H,35,36)/p+1/fC33H41N6O3/h34-35H/q+1

InChI_3D 1S/C33H40N6O3/c40-31(39(28-10-11-28)22-24-6-8-25(9-7-24)27-20-35-36-21-27)26-3-2-16-38(23-26)29-4-1-5-30(19-29)42-33(12-13-33)32(41)37-17-14-34-15-18-37/h1,4-9,19-21,26,28,34H,2-3,10-18,22-23H2,(H,35,36)/p+1/t26-/m1/s1

AuxInfo 1/1/N:1,18,19,6,7,4,5,2,3,20,21,22,23,25,26,24,27,28,8,9,10,33,29,13,11,30,12,31,14,15,17,16,32,36,34,35,38,37,39,41,40,42/E:(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)(35,36)/F:1,18,19,6,7,4,5,2,3,20,21,22,23,25,26,24,27,28,8,10,9,33,29,13,11,30,12,31,14,15,17,16,32,36,35,34,38,37,39,41,40,42/E:(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;s2d3;s9d10s11;s4d5;s6d8;d7s8;;;;s18;;s20;;s22;s18;;;s25;s26;;s17s19s29;s20s21;s16s22s23;s13;d9;s10s34;s25s26;s14s24s29;s16s27s28;s17s31s33;d16;d17;s15s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s33;s35;s36;s36;/rC:-.8697,4.5117,0;1.2137,-2.9693,0;2.8435,-3.5643,0;1.5584,-2.0251,0;3.1882,-2.6201,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;2.0723,-5.5038,0;.5524,-4.9499,0;1.858,-3.7342,0;1.515,-4.6735,0;2.5474,-1.8457,0;0,3.0104,0;.8743,4.5194,0;4.1098,6.7042,0;2.5912,.7997,0;-.8675,.4975,0;;4.9587,1.3372,0;5.8244,.8366,0;2.0417,7.3371,0;1.4003,6.5699,0;-.8675,1.5027,0;5.0595,4.2316,0;6.386,5.3495,0;4.4117,5.0001,0;5.7382,6.1181,0;.8675,1.5027,0;.8675,.4975,0;4.957,.3353,0;2.3871,6.3966,0;2.8903,-.9063,0;1.4594,-6.2944,0;.5154,-5.9508,0;6.0498,4.4025,0;0,2.0104,0;4.7543,5.9396,0;3.2333,.0331,0;4.4498,7.6447,0;2.9341,1.7391,0;2.3885,5.3966,0;-1.3034,4.7604,0;.7213,-3.0564,0;3.1639,-3.9481,0;1.2362,-1.6427,0;3.6809,-2.5352,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;2.572,-5.5208,0;.1587,-4.6417,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;5.1301,1.8068,0;4.4664,1.4246,0;6.1458,.4536,0;6.1459,1.2196,0;1.7195,7.7194,0;2.4741,7.5882,0;1.2298,6.0998,0;.9669,6.8192,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.6265,3.9814,0;5.2297,3.7614,0;6.8205,5.1022,0;6.7058,5.7339,0;3.9786,5.25,0;4.0908,4.6167,0;6.1705,6.3694,0;5.5653,6.5872,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;5.1279,-.1346,0;2.4206,-.7348,0;3.36,-1.0778,0;.1006,-6.23,0;6.0499,3.9025,0;6.5425,4.3177,0;

Duplicates CHEMBL5192661_m2_p7;CHEMBL5222445_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192661_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192661_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192661_m2_p7.sdf

Formula	C₃₃H₄₁N₆O₃
MW	569.73
InChIKey	TWGBCWPVSXOFJJ-QLDLPADLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	89
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.02
logP	4.3734
PSA	98.38
MR	173.618
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.54256
PM7_Total_Energy_ev	-6600.54402
PM7_Electronic_Energy_ev	-76530.7855
PM7_Dipole_Debye	9.70119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.314
PM7_LUMO_Energy_ev	-2.977
PM7_COSMO_Area_square_ang	508.89
PM7_COSMO_Volue_cubic_ang	708.05
PM7_Electron_Affinity_ev	2.977
PM7_Ionization_Energy_ev	10.314
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-6.6455
PM7_Electronigativity_ev	6.6455
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	6.019172720457953
OPENEYE_Name	(1~{R},3~{R})-~{N}-cyclopropyl-1-[3-[1-(piperazin-4-ium-1-carbonyl)cyclopropoxy]phenyl]-~{N}-[[4-(1~{H}-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide
SMILES	c1cc(cc(c1)OC2(CC2)C(=O)N3CC[NH2+]CC3)N4CCCC(C4)C(=O)N(C5CC5)Cc6ccc(cc6)c7cn[nH]c7
Canonical_SMILES	O=C(N(C1CC1)Cc1ccc(cc1)c1c[nH]nc1)[C@@H]1CCCN(C1)c1cccc(c1)OC1(CC1)C(=O)N1CC[NH2+]CC1
InChI	1/C33H40N6O3/c40-31(39(28-10-11-28)22-24-6-8-25(9-7-24)27-20-35-36-21-27)26-3-2-16-38(23-26)29-4-1-5-30(19-29)42-33(12-13-33)32(41)37-17-14-34-15-18-37/h1,4-9,19-21,26,28,34H,2-3,10-18,22-23H2,(H,35,36)/p+1/fC33H41N6O3/h34-35H/q+1
InChI_3D	1S/C33H40N6O3/c40-31(39(28-10-11-28)22-24-6-8-25(9-7-24)27-20-35-36-21-27)26-3-2-16-38(23-26)29-4-1-5-30(19-29)42-33(12-13-33)32(41)37-17-14-34-15-18-37/h1,4-9,19-21,26,28,34H,2-3,10-18,22-23H2,(H,35,36)/p+1/t26-/m1/s1
AuxInfo	1/1/N:1,18,19,6,7,4,5,2,3,20,21,22,23,25,26,24,27,28,8,9,10,33,29,13,11,30,12,31,14,15,17,16,32,36,34,35,38,37,39,41,40,42/E:(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)(35,36)/F:1,18,19,6,7,4,5,2,3,20,21,22,23,25,26,24,27,28,8,10,9,33,29,13,11,30,12,31,14,15,17,16,32,36,35,34,38,37,39,41,40,42/E:(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;s2d3;s9d10s11;s4d5;s6d8;d7s8;;;;s18;;s20;;s22;s18;;;s25;s26;;s17s19s29;s20s21;s16s22s23;s13;d9;s10s34;s25s26;s14s24s29;s16s27s28;s17s31s33;d16;d17;s15s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s33;s35;s36;s36;/rC:-.8697,4.5117,0;1.2137,-2.9693,0;2.8435,-3.5643,0;1.5584,-2.0251,0;3.1882,-2.6201,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;2.0723,-5.5038,0;.5524,-4.9499,0;1.858,-3.7342,0;1.515,-4.6735,0;2.5474,-1.8457,0;0,3.0104,0;.8743,4.5194,0;4.1098,6.7042,0;2.5912,.7997,0;-.8675,.4975,0;;4.9587,1.3372,0;5.8244,.8366,0;2.0417,7.3371,0;1.4003,6.5699,0;-.8675,1.5027,0;5.0595,4.2316,0;6.386,5.3495,0;4.4117,5.0001,0;5.7382,6.1181,0;.8675,1.5027,0;.8675,.4975,0;4.957,.3353,0;2.3871,6.3966,0;2.8903,-.9063,0;1.4594,-6.2944,0;.5154,-5.9508,0;6.0498,4.4025,0;0,2.0104,0;4.7543,5.9396,0;3.2333,.0331,0;4.4498,7.6447,0;2.9341,1.7391,0;2.3885,5.3966,0;-1.3034,4.7604,0;.7213,-3.0564,0;3.1639,-3.9481,0;1.2362,-1.6427,0;3.6809,-2.5352,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;2.572,-5.5208,0;.1587,-4.6417,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;5.1301,1.8068,0;4.4664,1.4246,0;6.1458,.4536,0;6.1459,1.2196,0;1.7195,7.7194,0;2.4741,7.5882,0;1.2298,6.0998,0;.9669,6.8192,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.6265,3.9814,0;5.2297,3.7614,0;6.8205,5.1022,0;6.7058,5.7339,0;3.9786,5.25,0;4.0908,4.6167,0;6.1705,6.3694,0;5.5653,6.5872,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;5.1279,-.1346,0;2.4206,-.7348,0;3.36,-1.0778,0;.1006,-6.23,0;6.0499,3.9025,0;6.5425,4.3177,0;
Duplicates	CHEMBL5192661_m2_p7;CHEMBL5222445_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192661_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192661_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192661_m2_p7.sdf